Descriptor,Type,Program,Program_version,Sf_ID,Entry_ID,Comp_ID
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,22,10001,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,22,10001,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,22,10001,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,22,10001,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,22,10001,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,22,10001,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,22,10001,NLW
InChI=1S/Zn/q+2,InChI,InChI,1.03,238,10013,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,238,10013,ZN
[Zn++],SMILES,CACTVS,3.341,238,10013,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,238,10013,ZN
[Zn+2],SMILES,ACDLabs,10.04,238,10013,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,238,10013,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238,10013,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,279,10015,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,279,10015,ZN
[Zn++],SMILES,CACTVS,3.341,279,10015,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,279,10015,ZN
[Zn+2],SMILES,ACDLabs,10.04,279,10015,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,279,10015,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,279,10015,ZN
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,327,10017,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,327,10017,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,327,10017,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,327,10017,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,327,10017,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,327,10017,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,327,10017,ADP
InChI=1S/Zn/q+2,InChI,InChI,1.03,765,10038,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,765,10038,ZN
[Zn++],SMILES,CACTVS,3.341,765,10038,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,765,10038,ZN
[Zn+2],SMILES,ACDLabs,10.04,765,10038,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,765,10038,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,765,10038,ZN
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,1040,10051,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,1040,10051,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,1040,10051,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,1040,10051,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,1040,10051,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,1040,10051,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,1040,10051,GDP
InChI=1S/Zn/q+2,InChI,InChI,1.03,1167,10057,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,1167,10057,ZN
[Zn++],SMILES,CACTVS,3.341,1167,10057,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,1167,10057,ZN
[Zn+2],SMILES,ACDLabs,10.04,1167,10057,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,1167,10057,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,1167,10057,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,2016,10098,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,2016,10098,ZN
[Zn++],SMILES,CACTVS,3.341,2016,10098,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,2016,10098,ZN
[Zn+2],SMILES,ACDLabs,10.04,2016,10098,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,2016,10098,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2016,10098,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,2225,10108,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,2225,10108,ZN
[Zn++],SMILES,CACTVS,3.341,2225,10108,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,2225,10108,ZN
[Zn+2],SMILES,ACDLabs,10.04,2225,10108,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,2225,10108,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2225,10108,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,2276,10110,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,2276,10110,ZN
[Zn++],SMILES,CACTVS,3.341,2276,10110,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,2276,10110,ZN
[Zn+2],SMILES,ACDLabs,10.04,2276,10110,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,2276,10110,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2276,10110,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,2715,10132,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2715,10132,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,2715,10132,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,2715,10132,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,2715,10132,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,2715,10132,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,2715,10132,HEC
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3405,10167,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,2730,10133,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2730,10133,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,2730,10133,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,2730,10133,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,2730,10133,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,2730,10133,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,2730,10133,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,2745,10134,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2745,10134,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,2745,10134,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,2745,10134,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,2745,10134,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,2745,10134,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,2745,10134,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,2760,10135,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,2760,10135,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,2760,10135,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,2760,10135,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,2760,10135,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,2760,10135,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,2760,10135,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,3017,10148,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,3017,10148,ZN
[Zn++],SMILES,CACTVS,3.341,3017,10148,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,3017,10148,ZN
[Zn+2],SMILES,ACDLabs,10.04,3017,10148,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,3017,10148,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,3017,10148,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,3086,10151,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,3086,10151,ZN
[Zn++],SMILES,CACTVS,3.341,3086,10151,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,3086,10151,ZN
[Zn+2],SMILES,ACDLabs,10.04,3086,10151,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,3086,10151,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,3086,10151,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,3106,10152,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,3106,10152,ZN
[Zn++],SMILES,CACTVS,3.341,3106,10152,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,3106,10152,ZN
[Zn+2],SMILES,ACDLabs,10.04,3106,10152,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,3106,10152,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,3106,10152,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,3126,10153,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,3126,10153,ZN
[Zn++],SMILES,CACTVS,3.341,3126,10153,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,3126,10153,ZN
[Zn+2],SMILES,ACDLabs,10.04,3126,10153,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,3126,10153,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,3126,10153,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3146,10154,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3146,10154,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3146,10154,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3146,10154,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3166,10155,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3166,10155,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3166,10155,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3166,10155,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3186,10156,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3186,10156,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3186,10156,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3186,10156,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3206,10157,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3206,10157,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3206,10157,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3206,10157,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3226,10158,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3226,10158,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3226,10158,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3226,10158,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3385,10166,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3385,10166,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3385,10166,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3385,10166,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3405,10167,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3405,10167,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3405,10167,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3425,10168,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3425,10168,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3425,10168,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3425,10168,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3445,10169,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3445,10169,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3445,10169,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3445,10169,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3478,10170,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3478,10170,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3478,10170,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3478,10170,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3498,10171,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3498,10171,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3498,10171,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3498,10171,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3518,10172,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3518,10172,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3518,10172,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3518,10172,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3538,10173,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3538,10173,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3538,10173,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3538,10173,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3558,10174,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3558,10174,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3558,10174,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3558,10174,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3578,10175,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3578,10175,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3578,10175,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3578,10175,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3598,10176,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3598,10176,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3598,10176,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3598,10176,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3618,10177,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3618,10177,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3618,10177,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3618,10177,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3638,10178,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3638,10178,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3638,10178,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3638,10178,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3658,10179,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3658,10179,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3658,10179,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3658,10179,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3691,10180,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3691,10180,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3691,10180,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3691,10180,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3711,10181,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3711,10181,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3711,10181,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3711,10181,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3731,10182,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3731,10182,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3731,10182,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3731,10182,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3751,10183,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3751,10183,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3751,10183,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3751,10183,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3771,10184,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3771,10184,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3771,10184,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3771,10184,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3791,10185,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3791,10185,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3791,10185,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3791,10185,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3811,10186,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3811,10186,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3811,10186,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3811,10186,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3831,10187,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3831,10187,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3831,10187,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3831,10187,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3851,10188,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3851,10188,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3851,10188,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3851,10188,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3871,10189,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3871,10189,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3871,10189,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3871,10189,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3904,10190,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3904,10190,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3904,10190,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3904,10190,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3924,10191,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3924,10191,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3924,10191,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3924,10191,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,3944,10192,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,3944,10192,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,3944,10192,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,3944,10192,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4018,10196,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4018,10196,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4018,10196,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4018,10196,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4038,10197,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4038,10197,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4038,10197,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4038,10197,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4058,10198,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4058,10198,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4058,10198,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4058,10198,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4078,10199,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4078,10199,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4078,10199,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4078,10199,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4124,10200,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4124,10200,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4124,10200,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4124,10200,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4144,10201,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4144,10201,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4144,10201,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4144,10201,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4164,10202,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4164,10202,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4164,10202,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4164,10202,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4184,10203,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4184,10203,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4184,10203,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4184,10203,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4204,10204,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4204,10204,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4204,10204,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4204,10204,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4224,10205,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4224,10205,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4224,10205,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4224,10205,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4244,10206,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4244,10206,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4244,10206,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4244,10206,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4264,10207,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4264,10207,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4264,10207,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4264,10207,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4284,10208,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4284,10208,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4284,10208,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4284,10208,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4304,10209,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4304,10209,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4304,10209,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4304,10209,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4337,10210,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4337,10210,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4337,10210,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4337,10210,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4449,10216,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4449,10216,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4449,10216,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4449,10216,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4469,10217,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4469,10217,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4469,10217,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4469,10217,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4489,10218,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4489,10218,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4489,10218,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4489,10218,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4509,10219,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4509,10219,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4509,10219,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4509,10219,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4542,10220,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4542,10220,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4542,10220,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4542,10220,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4562,10221,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4562,10221,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4562,10221,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4562,10221,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4582,10222,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4582,10222,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4582,10222,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4582,10222,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4602,10223,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4602,10223,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4602,10223,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4602,10223,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4622,10224,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4622,10224,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4622,10224,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4622,10224,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4642,10225,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4642,10225,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4642,10225,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4642,10225,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4662,10226,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4662,10226,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4662,10226,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4662,10226,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4682,10227,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4682,10227,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4682,10227,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4682,10227,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4702,10228,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4702,10228,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4702,10228,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4702,10228,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4722,10229,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4722,10229,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4722,10229,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4722,10229,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4755,10230,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4755,10230,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4755,10230,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4755,10230,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4775,10231,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4775,10231,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4775,10231,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4775,10231,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4795,10232,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4795,10232,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4795,10232,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4795,10232,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4815,10233,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4815,10233,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4815,10233,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4815,10233,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,4835,10234,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,4835,10234,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,4835,10234,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,4835,10234,ZN
c1cc(c(cc1CC(C(=O)O)N)I)O,SMILES,OpenEye OEToolkits,1.5.0,4945,1024,IYR
c1cc(c(cc1C[C@@H](C(=O)O)N)I)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,4945,1024,IYR
Ic1cc(ccc1O)CC(C(=O)O)N,SMILES,ACDLabs,10.04,4945,1024,IYR
"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",InChI,InChI,1.03,4945,1024,IYR
N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,4945,1024,IYR
N[CH](Cc1ccc(O)c(I)c1)C(O)=O,SMILES,CACTVS,3.341,4945,1024,IYR
UQTZMGFTRHFAAM-ZETCQYMHSA-N,InChIKey,InChI,1.03,4945,1024,IYR
InChI=1/Zn/q+2,INCHI,InChi,1,5014,10243,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,5014,10243,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,5014,10243,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,5014,10243,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,5034,10244,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,5034,10244,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,5034,10244,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,5034,10244,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,5072,10246,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,5072,10246,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,5072,10246,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,5072,10246,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,5092,10247,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,5092,10247,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,5092,10247,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,5092,10247,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,5287,10257,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,5287,10257,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,5287,10257,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,5287,10257,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6182,10303,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6182,10303,ZN
[Zn++],SMILES,CACTVS,3.341,6182,10303,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6182,10303,ZN
[Zn+2],SMILES,ACDLabs,10.04,6182,10303,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6182,10303,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6182,10303,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6202,10304,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6202,10304,ZN
[Zn++],SMILES,CACTVS,3.341,6202,10304,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6202,10304,ZN
[Zn+2],SMILES,ACDLabs,10.04,6202,10304,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6202,10304,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6202,10304,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6222,10305,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6222,10305,ZN
[Zn++],SMILES,CACTVS,3.341,6222,10305,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6222,10305,ZN
[Zn+2],SMILES,ACDLabs,10.04,6222,10305,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6222,10305,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6222,10305,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6242,10306,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6242,10306,ZN
[Zn++],SMILES,CACTVS,3.341,6242,10306,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6242,10306,ZN
[Zn+2],SMILES,ACDLabs,10.04,6242,10306,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6242,10306,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6242,10306,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6262,10307,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6262,10307,ZN
[Zn++],SMILES,CACTVS,3.341,6262,10307,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6262,10307,ZN
[Zn+2],SMILES,ACDLabs,10.04,6262,10307,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6262,10307,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6262,10307,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6282,10308,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6282,10308,ZN
[Zn++],SMILES,CACTVS,3.341,6282,10308,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6282,10308,ZN
[Zn+2],SMILES,ACDLabs,10.04,6282,10308,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6282,10308,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6282,10308,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6302,10309,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6302,10309,ZN
[Zn++],SMILES,CACTVS,3.341,6302,10309,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6302,10309,ZN
[Zn+2],SMILES,ACDLabs,10.04,6302,10309,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6302,10309,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6302,10309,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,6335,10310,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,6335,10310,ZN
[Zn++],SMILES,CACTVS,3.341,6335,10310,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,6335,10310,ZN
[Zn+2],SMILES,ACDLabs,10.04,6335,10310,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,6335,10310,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6335,10310,ZN
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,6939,1042,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6939,1042,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,6939,1042,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,6939,1042,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,6939,1042,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,6939,1042,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,6939,1042,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,6953,1043,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6953,1043,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,6953,1043,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,6953,1043,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,6953,1043,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,6953,1043,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,6953,1043,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,6967,1044,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6967,1044,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,6967,1044,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,6967,1044,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,6967,1044,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,6967,1044,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,6967,1044,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,6981,1045,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,6981,1045,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,6981,1045,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,6981,1045,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,6981,1045,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,6981,1045,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,6981,1045,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,7047,1056,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7047,1056,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,7047,1056,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,7047,1056,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,7047,1056,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,7047,1056,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,7047,1056,AYA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,7061,1058,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7061,1058,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,7061,1058,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,7061,1058,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,7061,1058,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,7061,1058,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,7061,1058,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,7062,1058,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7062,1058,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,7062,1058,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,7062,1058,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,7062,1058,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,7062,1058,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,7062,1058,HEC
InChI=1/Cu/q+1,INCHI,InChi,1,7729,11020,CU1
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,7219,1095,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7219,1095,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,7219,1095,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,7219,1095,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,7219,1095,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,7219,1095,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,7219,1095,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,7220,1095,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7220,1095,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,7220,1095,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,7220,1095,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,7220,1095,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,7220,1095,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,7220,1095,M3L
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,7273,1099,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7273,1099,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,7273,1099,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,7273,1099,SAC
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,7273,1099,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,7273,1099,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,7273,1099,SAC
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,7287,1100,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7287,1100,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,7287,1100,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,7287,1100,SAC
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,7287,1100,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,7287,1100,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,7287,1100,SAC
[Cu+],SMILES,CACTVS,2.87,7320,11001,CU1
[Cu+],SMILES,OpenEye/OEToolkits,1.4.2,7320,11001,CU1
[Cu+],SMILES_CANONICAL,CACTVS,2.87,7320,11001,CU1
[Cu+],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,7320,11001,CU1
InChI=1/Cu/q+1,INCHI,InChi,1,7320,11001,CU1
CC=O,SMILES,CACTVS,3.341,7392,11005,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,7392,11005,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,7392,11005,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7392,11005,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,7392,11005,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,7392,11005,ACE
O=CC,SMILES,ACDLabs,10.04,7392,11005,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,7393,11005,NH2
N,SMILES,ACDLabs,10.04,7393,11005,NH2
[NH2],SMILES,CACTVS,3.341,7393,11005,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,7393,11005,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,7393,11005,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7393,11005,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,7393,11005,NH2
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,7412,11006,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7412,11006,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,7412,11006,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,7412,11006,FUC
"InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.02b,7412,11006,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,7412,11006,FUC
SHZGCJCMOBCMKK-SXUWKVJYBB,InChIKey,InChI,1.02b,7412,11006,FUC
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,7413,11006,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,7413,11006,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,7413,11006,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.341,7413,11006,NAG
"InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H",InChI,InChI,1.02b,7413,11006,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,10.04,7413,11006,NAG
OVRNDRQMDRJTHS-HEEJIFACDV,InChIKey,InChI,1.02b,7413,11006,NAG
c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,7509,11010,GCP
c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,7509,11010,GCP
"InChI=1/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1",INCHI,InChi,1,7509,11010,GCP
NC1=Nc2[n](cnc2C(=O)N1)C3OC(COP(O)(=O)OP(O)(=O)CP(O)(O)=O)C(O)C3O,SMILES_CANONICAL,CACTVS,2.87,7509,11010,GCP
NC1=Nc2[n](cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O,SMILES,CACTVS,2.87,7509,11010,GCP
InChI=1/Zn/q+2,INCHI,InChi,1,7549,11012,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,7549,11012,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,7549,11012,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,7549,11012,ZN
[Cu+],SMILES,CACTVS,2.87,7729,11020,CU1
[Cu+],SMILES,OpenEye/OEToolkits,1.4.2,7729,11020,CU1
[Cu+],SMILES_CANONICAL,CACTVS,2.87,7729,11020,CU1
[Cu+],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,7729,11020,CU1
InChI=1/Zn/q+2,INCHI,InChi,1,7997,11036,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,7997,11036,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,7997,11036,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,7997,11036,ZN
Cc1cc(c(cc1CSC(=[NH2+])N)C)CSC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,8292,11053,1
Cc1cc(c(cc1CSC(=[NH2+])N)C)CSC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8292,11053,1
Cc1cc(CSC(N)=[NH2+])c(C)cc1CSC(N)=[NH2+],SMILES,CACTVS,3.341,8292,11053,1
Cc1cc(CSC(N)=[NH2+])c(C)cc1CSC(N)=[NH2+],SMILES_CANONICAL,CACTVS,3.341,8292,11053,1
"InChI=1/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)/p+2/fC12H20N4S2/h13-16H2/q+2",InChI,InChI,1.02b,8292,11053,1
MVXKEWOQELXFTO-YUPNTANUCD,InChIKey,InChI,1.02b,8292,11053,1
InChI=1/H3N/h1H3,InChI,InChI,1.02b,8398,11059,NH2
N,SMILES,ACDLabs,10.04,8398,11059,NH2
[NH2],SMILES,CACTVS,3.341,8398,11059,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,8398,11059,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,8398,11059,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8398,11059,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,8398,11059,NH2
InChI=1/Zn/q+2,INCHI,InChi,1,8439,11061,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,8439,11061,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,8439,11061,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,8439,11061,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,8578,1107,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8578,1107,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,8578,1107,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,8578,1107,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,8578,1107,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,8578,1107,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,8578,1107,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,8579,1107,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8579,1107,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,8579,1107,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,8579,1107,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,8579,1107,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,8579,1107,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,8579,1107,HEC
CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C,SMILES,OpenEye OEToolkits,1.5.0,8629,11073,JH3
C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8629,11073,JH3
COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C,SMILES_CANONICAL,CACTVS,3.341,8629,11073,JH3
COC(=O)C=C(C)CCC=C(C)CC[CH]1OC1(C)C,SMILES,CACTVS,3.341,8629,11073,JH3
"InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1",InChI,InChI,1.03,8629,11073,JH3
O=C(OC)\C=C(\CC/C=C(/CCC1OC1(C)C)C)C,SMILES,ACDLabs,10.04,8629,11073,JH3
QVJMXSGZTCGLHZ-HONBPKQLSA-N,InChIKey,InChI,1.03,8629,11073,JH3
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,8759,1108,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8759,1108,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,8759,1108,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,8759,1108,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,8759,1108,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,8759,1108,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,8759,1108,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,8760,1108,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8760,1108,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,8760,1108,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,8760,1108,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,8760,1108,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,8760,1108,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,8760,1108,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,8970,1109,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8970,1109,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,8970,1109,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,8970,1109,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,8970,1109,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,8970,1109,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,8970,1109,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,8971,1109,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,8971,1109,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,8971,1109,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,8971,1109,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,8971,1109,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,8971,1109,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,8971,1109,HEC
InChI=1/Zn/q+2,InChI,InChI,1.02b,9040,11093,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,9040,11093,ZN
[Zn++],SMILES,CACTVS,3.341,9040,11093,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,9040,11093,ZN
[Zn+2],SMILES,ACDLabs,10.04,9040,11093,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,9040,11093,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9040,11093,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,9169,1110,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9169,1110,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,9169,1110,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,9169,1110,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,9169,1110,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,9169,1110,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,9169,1110,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,9170,1110,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9170,1110,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,9170,1110,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,9170,1110,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,9170,1110,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,9170,1110,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,9170,1110,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,9365,1111,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9365,1111,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,9365,1111,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,9365,1111,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,9365,1111,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,9365,1111,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,9365,1111,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,9366,1111,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9366,1111,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,9366,1111,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,9366,1111,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,9366,1111,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,9366,1111,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,9366,1111,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,9472,11115,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9472,11115,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,9472,11115,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,9472,11115,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,9472,11115,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,9472,11115,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,9472,11115,M3L
InChI=1/Zn/q+2,InChI,InChI,1.02b,9473,11115,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,9473,11115,ZN
[Zn++],SMILES,CACTVS,3.341,9473,11115,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,9473,11115,ZN
[Zn+2],SMILES,ACDLabs,10.04,9473,11115,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,9473,11115,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9473,11115,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,9567,1112,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9567,1112,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,9567,1112,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,9567,1112,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,9567,1112,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,9567,1112,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,9567,1112,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,9568,1112,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9568,1112,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,9568,1112,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,9568,1112,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,9568,1112,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,9568,1112,HEC
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10340,11159,ZN
O,SMILES,ACDLabs,10.04,182226,34125,HOH
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,9568,1112,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,9762,1113,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9762,1113,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,9762,1113,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,9762,1113,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,9762,1113,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,9762,1113,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,9762,1113,AAC
InChI=1/Zn/q+2,InChI,InChI,1.02b,9779,11130,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,9779,11130,ZN
[Zn++],SMILES,CACTVS,3.341,9779,11130,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,9779,11130,ZN
[Zn+2],SMILES,ACDLabs,10.04,9779,11130,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,9779,11130,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9779,11130,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,9799,11131,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,9799,11131,ZN
[Zn++],SMILES,CACTVS,3.341,9799,11131,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,9799,11131,ZN
[Zn+2],SMILES,ACDLabs,10.04,9799,11131,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,9799,11131,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9799,11131,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,9963,1114,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9963,1114,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,9963,1114,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,9963,1114,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,9963,1114,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,9963,1114,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,9963,1114,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,9964,1114,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,9964,1114,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,9964,1114,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,9964,1114,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,9964,1114,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,9964,1114,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,9964,1114,HEC
InChI=1/Zn/q+2,InChI,InChI,1.02b,10087,11146,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10087,11146,ZN
[Zn++],SMILES,CACTVS,3.341,10087,11146,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10087,11146,ZN
[Zn+2],SMILES,ACDLabs,10.04,10087,11146,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10087,11146,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10087,11146,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,10159,1115,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10159,1115,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,10159,1115,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,10159,1115,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,10159,1115,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,10159,1115,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,10159,1115,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,10160,1115,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10160,1115,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,10160,1115,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,10160,1115,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,10160,1115,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,10160,1115,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,10160,1115,M3L
InChI=1/Zn/q+2,InChI,InChI,1.02b,10193,11151,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10193,11151,ZN
[Zn++],SMILES,CACTVS,3.341,10193,11151,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10193,11151,ZN
[Zn+2],SMILES,ACDLabs,10.04,10193,11151,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10193,11151,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10193,11151,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10302,11157,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10302,11157,ZN
[Zn++],SMILES,CACTVS,3.341,10302,11157,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10302,11157,ZN
[Zn+2],SMILES,ACDLabs,10.04,10302,11157,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10302,11157,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10302,11157,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10340,11159,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10340,11159,ZN
[Zn++],SMILES,CACTVS,3.341,10340,11159,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10340,11159,ZN
[Zn+2],SMILES,ACDLabs,10.04,10340,11159,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10340,11159,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,10360,1116,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10360,1116,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,10360,1116,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,10360,1116,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,10360,1116,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,10360,1116,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,10360,1116,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,10361,1116,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10361,1116,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,10361,1116,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,10361,1116,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,10361,1116,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,10361,1116,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,10361,1116,HEC
InChI=1/Zn/q+2,InChI,InChI,1.02b,10394,11161,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10394,11161,ZN
[Zn++],SMILES,CACTVS,3.341,10394,11161,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10394,11161,ZN
[Zn+2],SMILES,ACDLabs,10.04,10394,11161,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10394,11161,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10394,11161,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10414,11162,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10414,11162,ZN
[Zn++],SMILES,CACTVS,3.341,10414,11162,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10414,11162,ZN
[Zn+2],SMILES,ACDLabs,10.04,10414,11162,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10414,11162,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10414,11162,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10434,11163,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10434,11163,ZN
[Zn++],SMILES,CACTVS,3.341,10434,11163,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10434,11163,ZN
[Zn+2],SMILES,ACDLabs,10.04,10434,11163,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10434,11163,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10434,11163,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10454,11164,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10454,11164,ZN
[Zn++],SMILES,CACTVS,3.341,10454,11164,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10454,11164,ZN
[Zn+2],SMILES,ACDLabs,10.04,10454,11164,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10454,11164,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10454,11164,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10474,11165,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10474,11165,ZN
[Zn++],SMILES,CACTVS,3.341,10474,11165,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10474,11165,ZN
[Zn+2],SMILES,ACDLabs,10.04,10474,11165,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10474,11165,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10474,11165,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10494,11166,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10494,11166,ZN
[Zn++],SMILES,CACTVS,3.341,10494,11166,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10494,11166,ZN
[Zn+2],SMILES,ACDLabs,10.04,10494,11166,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10494,11166,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10494,11166,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10514,11167,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10514,11167,ZN
[Zn++],SMILES,CACTVS,3.341,10514,11167,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10514,11167,ZN
[Zn+2],SMILES,ACDLabs,10.04,10514,11167,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10514,11167,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10514,11167,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10534,11168,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10534,11168,ZN
[Zn++],SMILES,CACTVS,3.341,10534,11168,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10534,11168,ZN
[Zn+2],SMILES,ACDLabs,10.04,10534,11168,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10534,11168,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10534,11168,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10554,11169,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10554,11169,ZN
[Zn++],SMILES,CACTVS,3.341,10554,11169,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10554,11169,ZN
[Zn+2],SMILES,ACDLabs,10.04,10554,11169,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10554,11169,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10554,11169,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,10574,1117,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10574,1117,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,10574,1117,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,10574,1117,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,10574,1117,HEC
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,12847,11293,ZN
[Zn++],SMILES,CACTVS,3.341,12847,11293,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,12847,11293,ZN
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,10574,1117,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,10574,1117,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,10575,1117,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10575,1117,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,10575,1117,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,10575,1117,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,10575,1117,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,10575,1117,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,10575,1117,M3L
InChI=1/Zn/q+2,InChI,InChI,1.02b,10590,11170,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10590,11170,ZN
[Zn++],SMILES,CACTVS,3.341,10590,11170,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10590,11170,ZN
[Zn+2],SMILES,ACDLabs,10.04,10590,11170,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10590,11170,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10590,11170,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,10610,11171,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,10610,11171,ZN
[Zn++],SMILES,CACTVS,3.341,10610,11171,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,10610,11171,ZN
[Zn+2],SMILES,ACDLabs,10.04,10610,11171,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,10610,11171,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,10610,11171,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,11229,11205,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,11229,11205,ZN
[Zn++],SMILES,CACTVS,3.341,11229,11205,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,11229,11205,ZN
[Zn+2],SMILES,ACDLabs,10.04,11229,11205,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,11229,11205,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,11229,11205,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,11761,11234,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,11761,11234,ZN
[Zn++],SMILES,CACTVS,3.341,11761,11234,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,11761,11234,ZN
[Zn+2],SMILES,ACDLabs,10.04,11761,11234,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,11761,11234,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,11761,11234,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,11817,11237,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,11817,11237,ZN
[Zn++],SMILES,CACTVS,3.341,11817,11237,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,11817,11237,ZN
[Zn+2],SMILES,ACDLabs,10.04,11817,11237,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,11817,11237,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,11817,11237,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,11838,11238,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,11838,11238,ZN
[Zn++],SMILES,CACTVS,3.341,11838,11238,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,11838,11238,ZN
[Zn+2],SMILES,ACDLabs,10.04,11838,11238,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,11838,11238,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,11838,11238,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,11858,11239,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,11858,11239,ZN
[Zn++],SMILES,CACTVS,3.341,11858,11239,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,11858,11239,ZN
[Zn+2],SMILES,ACDLabs,10.04,11858,11239,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,11858,11239,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,11858,11239,ZN
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,12006,11249,GSH
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,12006,11249,GSH
"InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H",InChI,InChI,1.02b,12006,11249,GSH
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,12006,11249,GSH
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,12006,11249,GSH
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS,SMILES,ACDLabs,10.04,12006,11249,GSH
RWSXRVCMGQZWBV-VSCBVDDUDG,InChIKey,InChI,1.02b,12006,11249,GSH
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,12007,11249,FES
InChI=1/2Fe.2S/rFe2S2/c1-3-2-4-1,InChI,InChI,1.02b,12007,11249,FES
NIXDOXVAJZFRNF-PFILUXNYAP,InChIKey,InChI,1.02b,12007,11249,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,12007,11249,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,12007,11249,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,12007,11249,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,12007,11249,FES
InChI=1/Zn/q+2,InChI,InChI,1.02b,12722,11287,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,12722,11287,ZN
[Zn++],SMILES,CACTVS,3.341,12722,11287,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,12722,11287,ZN
[Zn+2],SMILES,ACDLabs,10.04,12722,11287,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,12722,11287,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,12722,11287,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,12760,11289,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,12760,11289,ZN
[Zn++],SMILES,CACTVS,3.341,12760,11289,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,12760,11289,ZN
[Zn+2],SMILES,ACDLabs,10.04,12760,11289,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,12760,11289,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,12760,11289,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,12847,11293,ZN
O,SMILES,CACTVS,3.341,182226,34125,HOH
[Zn+2],SMILES,ACDLabs,10.04,12847,11293,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,12847,11293,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,12847,11293,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13011,11302,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13011,11302,ZN
[Zn++],SMILES,CACTVS,3.341,13011,11302,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13011,11302,ZN
[Zn+2],SMILES,ACDLabs,10.04,13011,11302,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13011,11302,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13011,11302,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13067,11305,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13067,11305,ZN
[Zn++],SMILES,CACTVS,3.341,13067,11305,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13067,11305,ZN
[Zn+2],SMILES,ACDLabs,10.04,13067,11305,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13067,11305,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13067,11305,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13087,11306,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13087,11306,ZN
[Zn++],SMILES,CACTVS,3.341,13087,11306,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13087,11306,ZN
[Zn+2],SMILES,ACDLabs,10.04,13087,11306,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13087,11306,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13087,11306,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13107,11307,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13107,11307,ZN
[Zn++],SMILES,CACTVS,3.341,13107,11307,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13107,11307,ZN
[Zn+2],SMILES,ACDLabs,10.04,13107,11307,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13107,11307,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13107,11307,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13127,11308,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13127,11308,ZN
[Zn++],SMILES,CACTVS,3.341,13127,11308,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13127,11308,ZN
[Zn+2],SMILES,ACDLabs,10.04,13127,11308,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13127,11308,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13127,11308,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13147,11309,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13147,11309,ZN
[Zn++],SMILES,CACTVS,3.341,13147,11309,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13147,11309,ZN
[Zn+2],SMILES,ACDLabs,10.04,13147,11309,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13147,11309,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13147,11309,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13203,11312,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13203,11312,ZN
[Zn++],SMILES,CACTVS,3.341,13203,11312,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13203,11312,ZN
[Zn+2],SMILES,ACDLabs,10.04,13203,11312,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13203,11312,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13203,11312,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13223,11313,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13223,11313,ZN
[Zn++],SMILES,CACTVS,3.341,13223,11313,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13223,11313,ZN
[Zn+2],SMILES,ACDLabs,10.04,13223,11313,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13223,11313,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13223,11313,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13243,11314,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13243,11314,ZN
[Zn++],SMILES,CACTVS,3.341,13243,11314,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13243,11314,ZN
[Zn+2],SMILES,ACDLabs,10.04,13243,11314,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13243,11314,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13243,11314,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13263,11315,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13263,11315,ZN
[Zn++],SMILES,CACTVS,3.341,13263,11315,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13263,11315,ZN
[Zn+2],SMILES,ACDLabs,10.04,13263,11315,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13263,11315,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13263,11315,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13283,11316,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13283,11316,ZN
[Zn++],SMILES,CACTVS,3.341,13283,11316,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13283,11316,ZN
[Zn+2],SMILES,ACDLabs,10.04,13283,11316,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13283,11316,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13283,11316,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13303,11317,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13303,11317,ZN
[Zn++],SMILES,CACTVS,3.341,13303,11317,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13303,11317,ZN
[Zn+2],SMILES,ACDLabs,10.04,13303,11317,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13303,11317,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13303,11317,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13341,11319,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13341,11319,ZN
[Zn++],SMILES,CACTVS,3.341,13341,11319,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13341,11319,ZN
[Zn+2],SMILES,ACDLabs,10.04,13341,11319,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13341,11319,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13341,11319,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13379,11321,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13379,11321,ZN
[Zn++],SMILES,CACTVS,3.341,13379,11321,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13379,11321,ZN
[Zn+2],SMILES,ACDLabs,10.04,13379,11321,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13379,11321,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13379,11321,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13417,11323,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13417,11323,ZN
[Zn++],SMILES,CACTVS,3.341,13417,11323,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13417,11323,ZN
[Zn+2],SMILES,ACDLabs,10.04,13417,11323,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13417,11323,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13417,11323,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,13437,11324,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,13437,11324,ZN
[Zn++],SMILES,CACTVS,3.341,13437,11324,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13437,11324,ZN
[Zn+2],SMILES,ACDLabs,10.04,13437,11324,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13437,11324,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13437,11324,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13457,11325,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13457,11325,ZN
[Zn++],SMILES,CACTVS,3.341,13457,11325,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13457,11325,ZN
[Zn+2],SMILES,ACDLabs,10.04,13457,11325,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13457,11325,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13457,11325,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13477,11326,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13477,11326,ZN
[Zn++],SMILES,CACTVS,3.341,13477,11326,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13477,11326,ZN
[Zn+2],SMILES,ACDLabs,10.04,13477,11326,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13477,11326,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13477,11326,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13497,11327,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13497,11327,ZN
[Zn++],SMILES,CACTVS,3.341,13497,11327,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13497,11327,ZN
[Zn+2],SMILES,ACDLabs,10.04,13497,11327,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13497,11327,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13497,11327,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13517,11328,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13517,11328,ZN
[Zn++],SMILES,CACTVS,3.341,13517,11328,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13517,11328,ZN
[Zn+2],SMILES,ACDLabs,10.04,13517,11328,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13517,11328,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13517,11328,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13586,11331,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13586,11331,ZN
[Zn++],SMILES,CACTVS,3.341,13586,11331,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13586,11331,ZN
[Zn+2],SMILES,ACDLabs,10.04,13586,11331,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13586,11331,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13586,11331,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13606,11332,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13606,11332,ZN
[Zn++],SMILES,CACTVS,3.341,13606,11332,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13606,11332,ZN
[Zn+2],SMILES,ACDLabs,10.04,13606,11332,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13606,11332,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13606,11332,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13626,11333,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13626,11333,ZN
[Zn++],SMILES,CACTVS,3.341,13626,11333,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13626,11333,ZN
[Zn+2],SMILES,ACDLabs,10.04,13626,11333,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13626,11333,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13626,11333,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13664,11335,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13664,11335,ZN
[Zn++],SMILES,CACTVS,3.341,13664,11335,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13664,11335,ZN
[Zn+2],SMILES,ACDLabs,10.04,13664,11335,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13664,11335,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13664,11335,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13684,11336,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13684,11336,ZN
[Zn++],SMILES,CACTVS,3.341,13684,11336,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13684,11336,ZN
[Zn+2],SMILES,ACDLabs,10.04,13684,11336,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13684,11336,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13684,11336,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13740,11339,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13740,11339,ZN
[Zn++],SMILES,CACTVS,3.341,13740,11339,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13740,11339,ZN
[Zn+2],SMILES,ACDLabs,10.04,13740,11339,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13740,11339,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13740,11339,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13773,11340,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13773,11340,ZN
[Zn++],SMILES,CACTVS,3.341,13773,11340,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13773,11340,ZN
[Zn+2],SMILES,ACDLabs,10.04,13773,11340,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13773,11340,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13773,11340,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13793,11341,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13793,11341,ZN
[Zn++],SMILES,CACTVS,3.341,13793,11341,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13793,11341,ZN
[Zn+2],SMILES,ACDLabs,10.04,13793,11341,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13793,11341,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13793,11341,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13813,11342,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13813,11342,ZN
[Zn++],SMILES,CACTVS,3.341,13813,11342,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13813,11342,ZN
[Zn+2],SMILES,ACDLabs,10.04,13813,11342,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13813,11342,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13813,11342,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13833,11343,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13833,11343,ZN
[Zn++],SMILES,CACTVS,3.341,13833,11343,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13833,11343,ZN
[Zn+2],SMILES,ACDLabs,10.04,13833,11343,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13833,11343,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13833,11343,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13853,11344,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13853,11344,ZN
[Zn++],SMILES,CACTVS,3.341,13853,11344,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13853,11344,ZN
[Zn+2],SMILES,ACDLabs,10.04,13853,11344,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13853,11344,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13853,11344,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13909,11347,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13909,11347,ZN
[Zn++],SMILES,CACTVS,3.341,13909,11347,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13909,11347,ZN
[Zn+2],SMILES,ACDLabs,10.04,13909,11347,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13909,11347,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13909,11347,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13947,11349,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13947,11349,ZN
[Zn++],SMILES,CACTVS,3.341,13947,11349,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13947,11349,ZN
[Zn+2],SMILES,ACDLabs,10.04,13947,11349,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13947,11349,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13947,11349,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,13980,11350,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,13980,11350,ZN
[Zn++],SMILES,CACTVS,3.341,13980,11350,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,13980,11350,ZN
[Zn+2],SMILES,ACDLabs,10.04,13980,11350,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,13980,11350,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,13980,11350,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14018,11352,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14018,11352,ZN
[Zn++],SMILES,CACTVS,3.341,14018,11352,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14018,11352,ZN
[Zn+2],SMILES,ACDLabs,10.04,14018,11352,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14018,11352,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14018,11352,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14038,11353,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14038,11353,ZN
[Zn++],SMILES,CACTVS,3.341,14038,11353,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14038,11353,ZN
[Zn+2],SMILES,ACDLabs,10.04,14038,11353,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14038,11353,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14038,11353,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14058,11354,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14058,11354,ZN
[Zn++],SMILES,CACTVS,3.341,14058,11354,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14058,11354,ZN
[Zn+2],SMILES,ACDLabs,10.04,14058,11354,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14058,11354,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14058,11354,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14133,11358,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14133,11358,ZN
[Zn++],SMILES,CACTVS,3.341,14133,11358,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14133,11358,ZN
[Zn+2],SMILES,ACDLabs,10.04,14133,11358,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14133,11358,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14133,11358,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14154,11359,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14154,11359,ZN
[Zn++],SMILES,CACTVS,3.341,14154,11359,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14154,11359,ZN
[Zn+2],SMILES,ACDLabs,10.04,14154,11359,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14154,11359,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14154,11359,ZN
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,14155,11359,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14155,11359,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,14155,11359,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,14155,11359,MLY
"InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1/f/h11H",InChI,InChI,1.02b,14155,11359,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,14155,11359,MLY
XXEWFEBMSGLYBY-MLMLSQDADZ,InChIKey,InChI,1.02b,14155,11359,MLY
InChI=1/Zn/q+2,InChI,InChI,1.02b,14189,11360,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14189,11360,ZN
[Zn++],SMILES,CACTVS,3.341,14189,11360,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14189,11360,ZN
[Zn+2],SMILES,ACDLabs,10.04,14189,11360,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14189,11360,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14189,11360,ZN
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,14190,11360,M3L
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14638,11383,ZN
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14190,11360,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,14190,11360,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,14190,11360,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,14190,11360,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,14190,11360,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,14190,11360,M3L
InChI=1/Zn/q+2,InChI,InChI,1.02b,14211,11361,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14211,11361,ZN
[Zn++],SMILES,CACTVS,3.341,14211,11361,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14211,11361,ZN
[Zn+2],SMILES,ACDLabs,10.04,14211,11361,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14211,11361,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14211,11361,ZN
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,14212,11361,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14212,11361,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,14212,11361,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,14212,11361,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,14212,11361,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,14212,11361,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,14212,11361,M3L
InChI=1/Zn/q+2,InChI,InChI,1.02b,14232,11362,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14232,11362,ZN
[Zn++],SMILES,CACTVS,3.341,14232,11362,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14232,11362,ZN
[Zn+2],SMILES,ACDLabs,10.04,14232,11362,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14232,11362,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14232,11362,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14252,11363,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14252,11363,ZN
[Zn++],SMILES,CACTVS,3.341,14252,11363,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14252,11363,ZN
[Zn+2],SMILES,ACDLabs,10.04,14252,11363,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14252,11363,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14252,11363,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14352,11368,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14352,11368,ZN
[Zn++],SMILES,CACTVS,3.341,14352,11368,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14352,11368,ZN
[Zn+2],SMILES,ACDLabs,10.04,14352,11368,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14352,11368,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14352,11368,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14372,11369,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14372,11369,ZN
[Zn++],SMILES,CACTVS,3.341,14372,11369,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14372,11369,ZN
[Zn+2],SMILES,ACDLabs,10.04,14372,11369,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14372,11369,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14372,11369,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14505,11377,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14505,11377,ZN
[Zn++],SMILES,CACTVS,3.341,14505,11377,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14505,11377,ZN
[Zn+2],SMILES,ACDLabs,10.04,14505,11377,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14505,11377,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14505,11377,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14525,11378,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14525,11378,ZN
[Zn++],SMILES,CACTVS,3.341,14525,11378,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14525,11378,ZN
[Zn+2],SMILES,ACDLabs,10.04,14525,11378,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14525,11378,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14525,11378,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14545,11379,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14545,11379,ZN
[Zn++],SMILES,CACTVS,3.341,14545,11379,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14545,11379,ZN
[Zn+2],SMILES,ACDLabs,10.04,14545,11379,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14545,11379,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14545,11379,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14578,11380,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14578,11380,ZN
[Zn++],SMILES,CACTVS,3.341,14578,11380,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14578,11380,ZN
[Zn+2],SMILES,ACDLabs,10.04,14578,11380,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14578,11380,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14578,11380,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14598,11381,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14598,11381,ZN
[Zn++],SMILES,CACTVS,3.341,14598,11381,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14598,11381,ZN
[Zn+2],SMILES,ACDLabs,10.04,14598,11381,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14598,11381,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14598,11381,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14618,11382,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14618,11382,ZN
[Zn++],SMILES,CACTVS,3.341,14618,11382,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14618,11382,ZN
[Zn+2],SMILES,ACDLabs,10.04,14618,11382,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14618,11382,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14618,11382,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14638,11383,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14638,11383,ZN
[Zn++],SMILES,CACTVS,3.341,14638,11383,ZN
N,SMILES,ACDLabs,10.04,183824,34213,NH2
[Zn+2],SMILES,ACDLabs,10.04,14638,11383,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14638,11383,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14638,11383,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14658,11384,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14658,11384,ZN
[Zn++],SMILES,CACTVS,3.341,14658,11384,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14658,11384,ZN
[Zn+2],SMILES,ACDLabs,10.04,14658,11384,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14658,11384,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14658,11384,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14678,11385,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14678,11385,ZN
[Zn++],SMILES,CACTVS,3.341,14678,11385,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14678,11385,ZN
[Zn+2],SMILES,ACDLabs,10.04,14678,11385,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14678,11385,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14678,11385,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14698,11386,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14698,11386,ZN
[Zn++],SMILES,CACTVS,3.341,14698,11386,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14698,11386,ZN
[Zn+2],SMILES,ACDLabs,10.04,14698,11386,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14698,11386,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14698,11386,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14718,11387,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14718,11387,ZN
[Zn++],SMILES,CACTVS,3.341,14718,11387,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14718,11387,ZN
[Zn+2],SMILES,ACDLabs,10.04,14718,11387,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14718,11387,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14718,11387,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14805,11391,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14805,11391,ZN
[Zn++],SMILES,CACTVS,3.341,14805,11391,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14805,11391,ZN
[Zn+2],SMILES,ACDLabs,10.04,14805,11391,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14805,11391,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14805,11391,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14825,11392,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14825,11392,ZN
[Zn++],SMILES,CACTVS,3.341,14825,11392,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14825,11392,ZN
[Zn+2],SMILES,ACDLabs,10.04,14825,11392,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14825,11392,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14825,11392,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14845,11393,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14845,11393,ZN
[Zn++],SMILES,CACTVS,3.341,14845,11393,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14845,11393,ZN
[Zn+2],SMILES,ACDLabs,10.04,14845,11393,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14845,11393,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14845,11393,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14865,11394,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14865,11394,ZN
[Zn++],SMILES,CACTVS,3.341,14865,11394,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14865,11394,ZN
[Zn+2],SMILES,ACDLabs,10.04,14865,11394,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14865,11394,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14865,11394,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14885,11395,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14885,11395,ZN
[Zn++],SMILES,CACTVS,3.341,14885,11395,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14885,11395,ZN
[Zn+2],SMILES,ACDLabs,10.04,14885,11395,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14885,11395,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14885,11395,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,14905,11396,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,14905,11396,ZN
[Zn++],SMILES,CACTVS,3.341,14905,11396,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,14905,11396,ZN
[Zn+2],SMILES,ACDLabs,10.04,14905,11396,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,14905,11396,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,14905,11396,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,15023,11401,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,15023,11401,ZN
[Zn++],SMILES,CACTVS,3.341,15023,11401,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,15023,11401,ZN
[Zn+2],SMILES,ACDLabs,10.04,15023,11401,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,15023,11401,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,15023,11401,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,15061,11403,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,15061,11403,ZN
[Zn++],SMILES,CACTVS,3.341,15061,11403,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,15061,11403,ZN
[Zn+2],SMILES,ACDLabs,10.04,15061,11403,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,15061,11403,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,15061,11403,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,15278,11414,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,15278,11414,ZN
[Zn++],SMILES,CACTVS,3.341,15278,11414,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,15278,11414,ZN
[Zn+2],SMILES,ACDLabs,10.04,15278,11414,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,15278,11414,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,15278,11414,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,15298,11415,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,15298,11415,ZN
[Zn++],SMILES,CACTVS,3.341,15298,11415,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,15298,11415,ZN
[Zn+2],SMILES,ACDLabs,10.04,15298,11415,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,15298,11415,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,15298,11415,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,15318,11416,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,15318,11416,ZN
[Zn++],SMILES,CACTVS,3.341,15318,11416,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,15318,11416,ZN
[Zn+2],SMILES,ACDLabs,10.04,15318,11416,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,15318,11416,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,15318,11416,ZN
CCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.370,15604,11437,JDT
CCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.370,15604,11437,JDT
CCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.0,15604,11437,JDT
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,15604,11437,JDT
"InChI=1S/C11H17N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1",InChI,InChI,1.02,15604,11437,JDT
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O,SMILES,ACDLabs,12.01,15604,11437,JDT
PKJQLAZOOFOCPH-DJLDLDEBSA-N,InChIKey,InChI,1.02,15604,11437,JDT
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,15945,11463,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,15945,11463,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,15945,11463,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,15945,11463,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,15945,11463,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,15945,11463,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,15945,11463,ALY
InChI=1S/Zn/q+2,InChI,InChI,1.03,16012,11469,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16012,11469,ZN
[Zn++],SMILES,CACTVS,3.341,16012,11469,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16012,11469,ZN
[Zn+2],SMILES,ACDLabs,10.04,16012,11469,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16012,11469,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16012,11469,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,16035,1147,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16035,1147,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,16035,1147,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,16035,1147,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,16035,1147,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,16035,1147,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,16035,1147,HEC
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,16090,11472,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16090,11472,ATP
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,16090,11472,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,16090,11472,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,16090,11472,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,16090,11472,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,16090,11472,ATP
InChI=1S/Zn/q+2,InChI,InChI,1.03,16126,11474,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16126,11474,ZN
[Zn++],SMILES,CACTVS,3.341,16126,11474,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16126,11474,ZN
[Zn+2],SMILES,ACDLabs,10.04,16126,11474,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16126,11474,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16126,11474,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16146,11475,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16146,11475,ZN
[Zn++],SMILES,CACTVS,3.341,16146,11475,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16146,11475,ZN
[Zn+2],SMILES,ACDLabs,10.04,16146,11475,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16146,11475,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16146,11475,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16166,11476,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16166,11476,ZN
[Zn++],SMILES,CACTVS,3.341,16166,11476,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16166,11476,ZN
[Zn+2],SMILES,ACDLabs,10.04,16166,11476,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16166,11476,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16166,11476,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16186,11477,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16186,11477,ZN
[Zn++],SMILES,CACTVS,3.341,16186,11477,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16186,11477,ZN
[Zn+2],SMILES,ACDLabs,10.04,16186,11477,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16186,11477,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16186,11477,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16206,11478,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16206,11478,ZN
[Zn++],SMILES,CACTVS,3.341,16206,11478,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16206,11478,ZN
[Zn+2],SMILES,ACDLabs,10.04,16206,11478,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16206,11478,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16206,11478,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16226,11479,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16226,11479,ZN
[Zn++],SMILES,CACTVS,3.341,16226,11479,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16226,11479,ZN
[Zn+2],SMILES,ACDLabs,10.04,16226,11479,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16226,11479,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16226,11479,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,16246,1148,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16246,1148,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,16246,1148,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,16246,1148,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,16246,1148,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,16246,1148,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,16246,1148,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,16261,11480,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16261,11480,ZN
[Zn++],SMILES,CACTVS,3.341,16261,11480,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16261,11480,ZN
[Zn+2],SMILES,ACDLabs,10.04,16261,11480,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16261,11480,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16261,11480,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16281,11481,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16281,11481,ZN
[Zn++],SMILES,CACTVS,3.341,16281,11481,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16281,11481,ZN
[Zn+2],SMILES,ACDLabs,10.04,16281,11481,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16281,11481,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16281,11481,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16301,11482,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16301,11482,ZN
[Zn++],SMILES,CACTVS,3.341,16301,11482,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16301,11482,ZN
[Zn+2],SMILES,ACDLabs,10.04,16301,11482,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16301,11482,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16301,11482,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16321,11483,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16321,11483,ZN
[Zn++],SMILES,CACTVS,3.341,16321,11483,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16321,11483,ZN
[Zn+2],SMILES,ACDLabs,10.04,16321,11483,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16321,11483,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16321,11483,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16341,11484,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16341,11484,ZN
[Zn++],SMILES,CACTVS,3.341,16341,11484,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16341,11484,ZN
[Zn+2],SMILES,ACDLabs,10.04,16341,11484,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16341,11484,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16341,11484,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16361,11485,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16361,11485,ZN
[Zn++],SMILES,CACTVS,3.341,16361,11485,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16361,11485,ZN
[Zn+2],SMILES,ACDLabs,10.04,16361,11485,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16361,11485,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16361,11485,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16381,11486,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16381,11486,ZN
[Zn++],SMILES,CACTVS,3.341,16381,11486,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16381,11486,ZN
[Zn+2],SMILES,ACDLabs,10.04,16381,11486,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16381,11486,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16381,11486,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16401,11487,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16401,11487,ZN
[Zn++],SMILES,CACTVS,3.341,16401,11487,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16401,11487,ZN
[Zn+2],SMILES,ACDLabs,10.04,16401,11487,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16401,11487,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16401,11487,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,16421,11488,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,16421,11488,ZN
[Zn++],SMILES,CACTVS,3.341,16421,11488,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,16421,11488,ZN
[Zn+2],SMILES,ACDLabs,10.04,16421,11488,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,16421,11488,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16421,11488,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,16463,1149,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16463,1149,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,16463,1149,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,16463,1149,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,16463,1149,HEC
CC=O,SMILES,CACTVS,3.341,192207,39,ACE
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,16463,1149,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,16463,1149,HEC
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,16515,11492,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16515,11492,NAP
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,16515,11492,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,16515,11492,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,16515,11492,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,16515,11492,NAP
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,16516,11492,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16516,11492,FOL
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,16516,11492,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,16516,11492,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,16516,11492,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,16516,11492,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,16516,11492,FOL
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,16579,11496,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16579,11496,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,16579,11496,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,16579,11496,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,16579,11496,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,16579,11496,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,16579,11496,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,16667,1150,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16667,1150,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,16667,1150,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,16667,1150,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,16667,1150,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,16667,1150,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,16667,1150,HEC
[Cu+],SMILES,ACDLabs,10.04,16720,11502,CU1
[Cu+],SMILES,CACTVS,3.341,16720,11502,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,16720,11502,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,16720,11502,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16720,11502,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,16720,11502,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,16720,11502,CU1
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,16746,11504,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,16746,11504,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16746,11504,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,16746,11504,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,16746,11504,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,16746,11504,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,16746,11504,SEP
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,16821,11508,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,16821,11508,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,16821,11508,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,16821,11508,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,16821,11508,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,16821,11508,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,16821,11508,PTR
BQPIGGFYSBELGY-UHFFFAOYSA-N,InChIKey,InChI,1.03,17117,11528,HG
[Hg++],SMILES,CACTVS,3.341,17117,11528,HG
[Hg++],SMILES_CANONICAL,CACTVS,3.341,17117,11528,HG
[Hg+2],SMILES,ACDLabs,10.04,17117,11528,HG
[Hg+2],SMILES,OpenEye OEToolkits,1.5.0,17117,11528,HG
[Hg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17117,11528,HG
InChI=1S/Hg/q+2,InChI,InChI,1.03,17117,11528,HG
InChI=1S/Zn/q+2,InChI,InChI,1.03,17137,11529,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,17137,11529,ZN
[Zn++],SMILES,CACTVS,3.341,17137,11529,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,17137,11529,ZN
[Zn+2],SMILES,ACDLabs,10.04,17137,11529,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,17137,11529,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17137,11529,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17296,11538,NH2
N,SMILES,ACDLabs,10.04,17296,11538,NH2
[NH2],SMILES,CACTVS,3.341,17296,11538,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17296,11538,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17296,11538,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17296,11538,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17296,11538,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17312,11539,NH2
N,SMILES,ACDLabs,10.04,17312,11539,NH2
[NH2],SMILES,CACTVS,3.341,17312,11539,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17312,11539,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17312,11539,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17312,11539,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17312,11539,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17390,11543,NH2
N,SMILES,ACDLabs,10.04,17390,11543,NH2
[NH2],SMILES,CACTVS,3.341,17390,11543,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17390,11543,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17390,11543,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17390,11543,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17390,11543,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17551,11551,NH2
N,SMILES,ACDLabs,10.04,17551,11551,NH2
[NH2],SMILES,CACTVS,3.341,17551,11551,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17551,11551,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17551,11551,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17551,11551,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17551,11551,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17569,11552,NH2
N,SMILES,ACDLabs,10.04,17569,11552,NH2
[NH2],SMILES,CACTVS,3.341,17569,11552,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17569,11552,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17569,11552,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17569,11552,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17569,11552,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17587,11553,NH2
N,SMILES,ACDLabs,10.04,17587,11553,NH2
[NH2],SMILES,CACTVS,3.341,17587,11553,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17587,11553,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17587,11553,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17587,11553,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17587,11553,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,17605,11554,NH2
N,SMILES,ACDLabs,10.04,17605,11554,NH2
[NH2],SMILES,CACTVS,3.341,17605,11554,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,17605,11554,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,17605,11554,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17605,11554,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,17605,11554,NH2
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,17640,11556,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,17640,11556,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,17640,11556,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,17640,11556,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,17640,11556,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,17640,11556,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17640,11556,FOL
CC(C(CS)N)O,SMILES,OpenEye OEToolkits,1.5.0,17890,11570,B27
C[C@@H](O)[C@H](N)CS,SMILES_CANONICAL,CACTVS,3.341,17890,11570,B27
C[C@H]([C@@H](CS)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17890,11570,B27
C[CH](O)[CH](N)CS,SMILES,CACTVS,3.341,17890,11570,B27
"InChI=1S/C4H11NOS/c1-3(6)4(5)2-7/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1",InChI,InChI,1.03,17890,11570,B27
LXDJRZZMWYIUAR-QWWZWVQMSA-N,InChIKey,InChI,1.03,17890,11570,B27
OC(C)C(N)CS,SMILES,ACDLabs,10.04,17890,11570,B27
CC(C)(C)OC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,17891,11570,BOC
CC(C)(C)OC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17891,11570,BOC
CC(C)(C)OC(O)=O,SMILES,CACTVS,3.341,17891,11570,BOC
CC(C)(C)OC(O)=O,SMILES_CANONICAL,CACTVS,3.341,17891,11570,BOC
"InChI=1S/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)",InChI,InChI,1.03,17891,11570,BOC
O=C(O)OC(C)(C)C,SMILES,ACDLabs,10.04,17891,11570,BOC
XKXIQBVKMABYQJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,17891,11570,BOC
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,17990,11578,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,17990,11578,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17990,11578,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,17990,11578,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,17990,11578,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,17990,11578,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,17990,11578,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,17991,11578,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,17991,11578,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,17991,11578,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,17991,11578,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,17991,11578,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,17991,11578,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,17991,11578,TPO
CKHJYUSOUQDYEN-UHFFFAOYSA-N,InChIKey,InChI,1.03,18299,11596,GA
InChI=1S/Ga/q+3,InChI,InChI,1.03,18299,11596,GA
[Ga+3],SMILES,ACDLabs,10.04,18299,11596,GA
[Ga+3],SMILES,CACTVS,3.341,18299,11596,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,18299,11596,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,18299,11596,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18299,11596,GA
FOIXSVOLVBLSDH-UHFFFAOYSA-N,InChIKey,InChI,1.03,18419,11608,AG
InChI=1S/Ag/q+1,InChI,InChI,1.03,18419,11608,AG
[Ag+],SMILES,ACDLabs,10.04,18419,11608,AG
[Ag+],SMILES,CACTVS,3.341,18419,11608,AG
[Ag+],SMILES,OpenEye OEToolkits,1.5.0,18419,11608,AG
[Ag+],SMILES_CANONICAL,CACTVS,3.341,18419,11608,AG
[Ag+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18419,11608,AG
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,18573,1170,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18573,1170,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,18573,1170,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,18573,1170,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,18573,1170,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,18573,1170,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,18573,1170,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,18574,1170,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18574,1170,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,18574,1170,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,18574,1170,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,18574,1170,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,18574,1170,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,18574,1170,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,18588,1171,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18588,1171,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,18588,1171,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,18588,1171,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,18588,1171,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,18588,1171,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,18588,1171,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,18589,1171,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18589,1171,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,18589,1171,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,18589,1171,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,18589,1171,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,18589,1171,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,18589,1171,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,18736,1192,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18736,1192,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,18736,1192,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,18736,1192,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,18736,1192,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,18736,1192,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,18736,1192,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,18737,1192,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18737,1192,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,18737,1192,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,18737,1192,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,18737,1192,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,18737,1192,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,18737,1192,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,18751,1194,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18751,1194,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,18751,1194,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,18751,1194,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,18751,1194,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,18751,1194,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,18751,1194,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,18752,1194,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18752,1194,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,18752,1194,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,18752,1194,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,18752,1194,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,18752,1194,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,18752,1194,M3L
CSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,18753,1194,SMC
CSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18753,1194,SMC
CSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,18753,1194,SMC
CSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,18753,1194,SMC
IDIDJDIHTAOVLG-VKHMYHEASA-N,InChIKey,InChI,1.03,18753,1194,SMC
"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,18753,1194,SMC
O=C(O)C(N)CSC,SMILES,ACDLabs,10.04,18753,1194,SMC
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O,SMILES,OpenEye OEToolkits,1.5.0,18953,12018,SAM
C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,18953,12018,SAM
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18953,12018,SAM
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,18953,12018,SAM
"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1",InChI,InChI,1.03,18953,12018,SAM
MEFKEPWMEQBLKI-FCKMPRQPSA-N,InChIKey,InChI,1.03,18953,12018,SAM
[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,18953,12018,SAM
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,18968,12019,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,18968,12019,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,18968,12019,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,18968,12019,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,18968,12019,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,18968,12019,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,18968,12019,FME
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,19012,12021,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,19012,12021,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,19012,12021,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,19012,12021,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,19012,12021,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,19012,12021,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,19012,12021,PCA
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,19028,12022,BGC
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,19028,12022,BGC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,19028,12022,BGC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,19028,12022,BGC
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,19028,12022,BGC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,19028,12022,BGC
WQZGKKKJIJFFOK-VFUOTHLCSA-N,InChIKey,InChI,1.03,19028,12022,BGC
InChI=1S/Zn/q+2,InChI,InChI,1.03,19062,12026,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,19062,12026,ZN
[Zn++],SMILES,CACTVS,3.341,19062,12026,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,19062,12026,ZN
[Zn+2],SMILES,ACDLabs,10.04,19062,12026,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,19062,12026,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,19062,12026,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,19596,131,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,19596,131,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,19596,131,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,19596,131,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,19596,131,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,19596,131,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,19596,131,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,19597,131,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,19597,131,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,19597,131,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,19597,131,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,19597,131,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,19597,131,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,19597,131,M3L
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,19949,1393,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,19949,1393,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,19949,1393,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,19949,1393,SAC
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,19949,1393,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,19949,1393,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,19949,1393,SAC
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,20414,146,PCA
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,19963,1394,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,19963,1394,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,19963,1394,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,19963,1394,SAC
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,19963,1394,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,19963,1394,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,19963,1394,SAC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,20055,1403,NH2
N,SMILES,ACDLabs,10.04,20055,1403,NH2
[NH2],SMILES,CACTVS,3.341,20055,1403,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,20055,1403,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,20055,1403,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20055,1403,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,20055,1403,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,20068,1404,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20068,1404,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,20068,1404,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,20068,1404,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,20068,1404,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,20068,1404,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,20068,1404,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,20069,1404,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20069,1404,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,20069,1404,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,20069,1404,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,20069,1404,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,20069,1404,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,20069,1404,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,20122,1416,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20122,1416,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,20122,1416,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,20122,1416,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,20122,1416,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,20122,1416,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,20122,1416,HEC
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,20162,144,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20162,144,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,20162,144,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,20162,144,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,20162,144,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,20162,144,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,20162,144,AYA
CC=O,SMILES,CACTVS,3.341,20241,1445,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,20241,1445,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,20241,1445,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20241,1445,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,20241,1445,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,20241,1445,ACE
O=CC,SMILES,ACDLabs,10.04,20241,1445,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,20242,1445,NH2
N,SMILES,ACDLabs,10.04,20242,1445,NH2
[NH2],SMILES,CACTVS,3.341,20242,1445,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,20242,1445,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,20242,1445,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20242,1445,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,20242,1445,NH2
CC=O,SMILES,CACTVS,3.341,20256,1446,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,20256,1446,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,20256,1446,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20256,1446,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,20256,1446,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,20256,1446,ACE
O=CC,SMILES,ACDLabs,10.04,20256,1446,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,20257,1446,NH2
N,SMILES,ACDLabs,10.04,20257,1446,NH2
[NH2],SMILES,CACTVS,3.341,20257,1446,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,20257,1446,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,20257,1446,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20257,1446,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,20257,1446,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,20414,146,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20414,146,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,20414,146,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,20414,146,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,20414,146,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,20414,146,PCA
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20611,1481,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,20611,1481,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,20611,1481,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,20611,1481,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,20611,1481,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,20611,1481,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,20611,1481,LPD
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20625,1482,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,20625,1482,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,20625,1482,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,20625,1482,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,20625,1482,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,20625,1482,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,20625,1482,LPD
"InChI=1/5Hf.H3O4P.11H2O.8O/c;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;/h;;;;;(H3,1,2,3,4);11*1H2;;;;;;;;/q2*+2;2*+3;+4;;;;;;;;;;;;;;;;;;;;/p-14/f5Hf.O4P.11HO.8O/h;;;;;;11*1h;;;;;;;;/q5m;-3;11*-1;;;;;;;;/rH11Hf5O23P/c6-1(7,8)18-4(13,14,15)21-2(9)20-3(10,11,12)23-5(16,19-1,24-4,27(2)3,28(1,2)4)26-29(17,22-2)25-3/h6-16H/t29-/m0/s1",InChI,InChI,1.02b,20797,15000,PHF
O[Hf]12(O[Hf]34(O15[Hf]67(O3)(OP8(=O)O[Hf]9(O6)(O7[Hf]5(O8)(O2)(O9)(O4)O)(O)(O)O)O)(O)(O)O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,20797,15000,PHF
O[Hf]12(O[Hf]34([O@@]15[Hf]67(O3)(O[P@@]8(=O)O[Hf]9(O6)([O@@]7[Hf]5(O8)(O2)(O9)(O4)O)(O)(O)O)O)(O)(O)O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20797,15000,PHF
O[Hf]1|234O[P@@]5(=O)O[Hf]6(O)(O)(O)(O1)O|2[Hf]78(O)(O5)(O[Hf]9(O)(O)(O)O[Hf](O)(O)(O)(O3)(O7)[O]489)O6,SMILES_CANONICAL,CACTVS,3.341,20797,15000,PHF
O[Hf]1|234O[P]5(=O)O[Hf]6(O)(O)(O)(O1)O|2[Hf]78(O)(O5)(O[Hf]9(O)(O)(O)O[Hf](O)(O)(O)(O3)(O7)[O]489)O6,SMILES,CACTVS,3.341,20797,15000,PHF
YWHPABBSPOVOJT-VIEZALNEDS,InChIKey,InChI,1.02b,20797,15000,PHF
InChI=1S/Zn/q+2,InChI,InChI,1.03,20823,15001,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,20823,15001,ZN
[Zn++],SMILES,CACTVS,3.341,20823,15001,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,20823,15001,ZN
[Zn+2],SMILES,ACDLabs,10.04,20823,15001,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,20823,15001,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20823,15001,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,20843,15002,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,20843,15002,ZN
[Zn++],SMILES,CACTVS,3.341,20843,15002,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,20843,15002,ZN
[Zn+2],SMILES,ACDLabs,10.04,20843,15002,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,20843,15002,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20843,15002,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,20998,15014,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,20998,15014,ZN
[Zn++],SMILES,CACTVS,3.341,20998,15014,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,20998,15014,ZN
[Zn+2],SMILES,ACDLabs,10.04,20998,15014,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,20998,15014,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,20998,15014,ZN
ARZWATDYIYAUTA-UHFFFAOYSA-N,InChIKey,InChI,1.03,21133,15026,GIQ
Cn1c2ccc3c(c2nc1N)cccn3,SMILES,OpenEye OEToolkits,1.5.0,21133,15026,GIQ
Cn1c2ccc3c(c2nc1N)cccn3,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21133,15026,GIQ
Cn1c(N)nc2c1ccc3ncccc23,SMILES,CACTVS,3.341,21133,15026,GIQ
Cn1c(N)nc2c1ccc3ncccc23,SMILES_CANONICAL,CACTVS,3.341,21133,15026,GIQ
"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",InChI,InChI,1.03,21133,15026,GIQ
n2cccc3c1nc(n(c1ccc23)C)N,SMILES,ACDLabs,10.04,21133,15026,GIQ
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21210,15031,NH2
N,SMILES,ACDLabs,10.04,21210,15031,NH2
[NH2],SMILES,CACTVS,3.341,21210,15031,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21210,15031,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21210,15031,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21210,15031,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21210,15031,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21354,15040,NH2
N,SMILES,ACDLabs,10.04,21354,15040,NH2
[NH2],SMILES,CACTVS,3.341,21354,15040,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21354,15040,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21354,15040,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21354,15040,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21354,15040,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21369,15041,NH2
N,SMILES,ACDLabs,10.04,21369,15041,NH2
[NH2],SMILES,CACTVS,3.341,21369,15041,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21369,15041,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21369,15041,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21369,15041,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21369,15041,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21384,15042,NH2
N,SMILES,ACDLabs,10.04,21384,15042,NH2
[NH2],SMILES,CACTVS,3.341,21384,15042,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21384,15042,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21384,15042,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21384,15042,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21384,15042,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21399,15043,NH2
N,SMILES,ACDLabs,10.04,21399,15043,NH2
[NH2],SMILES,CACTVS,3.341,21399,15043,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21399,15043,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21399,15043,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21399,15043,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21399,15043,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21414,15044,NH2
N,SMILES,ACDLabs,10.04,21414,15044,NH2
[NH2],SMILES,CACTVS,3.341,21414,15044,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21414,15044,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21414,15044,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21414,15044,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21414,15044,NH2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,21478,15048,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21478,15048,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,21478,15048,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,21478,15048,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,21478,15048,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,21478,15048,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,21478,15048,GDP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21511,15050,NH2
N,SMILES,ACDLabs,10.04,21511,15050,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21511,15050,NH2
[NH2],SMILES,CACTVS,3.341,21511,15050,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21511,15050,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21511,15050,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21511,15050,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21528,15051,NH2
N,SMILES,ACDLabs,10.04,21528,15051,NH2
[NH2],SMILES,CACTVS,3.341,21528,15051,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21528,15051,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21528,15051,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21528,15051,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21528,15051,NH2
CC=O,SMILES,CACTVS,3.341,21611,15056,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,21611,15056,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,21611,15056,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21611,15056,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,21611,15056,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,21611,15056,ACE
O=CC,SMILES,ACDLabs,10.04,21611,15056,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,21612,15056,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21612,15056,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,21612,15056,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,21612,15056,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,21612,15056,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,21612,15056,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,21612,15056,AIB
CC[C@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21613,15056,DIV
CCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,21613,15056,DIV
CC[C](C)(N)C(O)=O,SMILES,CACTVS,3.341,21613,15056,DIV
CC[C@@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,21613,15056,DIV
GCHPUFAZSONQIV-RXMQYKEDSA-N,InChIKey,InChI,1.03,21613,15056,DIV
"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1",InChI,InChI,1.03,21613,15056,DIV
O=C(O)C(N)(C)CC,SMILES,ACDLabs,10.04,21613,15056,DIV
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,21614,15056,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21614,15056,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,21614,15056,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,21614,15056,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,21614,15056,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,21614,15056,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,21614,15056,HYP
c1ccc(cc1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,21615,15056,PHL
c1ccc(cc1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21615,15056,PHL
"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",InChI,InChI,1.03,21615,15056,PHL
N[C@H](CO)Cc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,21615,15056,PHL
N[CH](CO)Cc1ccccc1,SMILES,CACTVS,3.341,21615,15056,PHL
OCC(N)Cc1ccccc1,SMILES,ACDLabs,10.04,21615,15056,PHL
STVVMTBJNDTZBF-VIFPVBQESA-N,InChIKey,InChI,1.03,21615,15056,PHL
InChI=1S/Zn/q+2,InChI,InChI,1.03,21675,15059,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,21675,15059,ZN
[Zn++],SMILES,CACTVS,3.341,21675,15059,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,21675,15059,ZN
[Zn+2],SMILES,ACDLabs,10.04,21675,15059,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,21675,15059,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21675,15059,ZN
ASCFNMCAHFUBCO-UHFFFAOYSA-N,InChIKey,InChI,1.03,21775,15065,PGA
C(C(=O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,21775,15065,PGA
C(C(=O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21775,15065,PGA
"InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",InChI,InChI,1.03,21775,15065,PGA
OC(=O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,21775,15065,PGA
OC(=O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,21775,15065,PGA
O=P(O)(O)OCC(=O)O,SMILES,ACDLabs,10.04,21775,15065,PGA
ASCFNMCAHFUBCO-UHFFFAOYSA-N,InChIKey,InChI,1.03,21827,15067,PGA
C(C(=O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,21827,15067,PGA
C(C(=O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21827,15067,PGA
"InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",InChI,InChI,1.03,21827,15067,PGA
OC(=O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,21827,15067,PGA
OC(=O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,21827,15067,PGA
O=P(O)(O)OCC(=O)O,SMILES,ACDLabs,10.04,21827,15067,PGA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21848,15068,NH2
N,SMILES,ACDLabs,10.04,21848,15068,NH2
[NH2],SMILES,CACTVS,3.341,21848,15068,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21848,15068,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21848,15068,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21848,15068,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21848,15068,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,21865,15069,NH2
N,SMILES,ACDLabs,10.04,21865,15069,NH2
[NH2],SMILES,CACTVS,3.341,21865,15069,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,21865,15069,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,21865,15069,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21865,15069,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,21865,15069,NH2
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,21932,15073,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,21932,15073,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,21932,15073,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,21932,15073,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,21932,15073,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,21932,15073,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,21932,15073,HEM
InChI=1/Zn/q+2,InChI,InChI,1.02b,21949,15074,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,21949,15074,ZN
[Zn++],SMILES,CACTVS,3.341,21949,15074,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,21949,15074,ZN
[Zn+2],SMILES,ACDLabs,10.04,21949,15074,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,21949,15074,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,21949,15074,ZN
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,22078,15081,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22078,15081,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,22078,15081,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,22078,15081,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,22078,15081,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,22078,15081,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,22078,15081,PSU
COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,22079,15081,OMG
CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22079,15081,OMG
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N,SMILES_CANONICAL,CACTVS,3.341,22079,15081,OMG
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N,SMILES,CACTVS,3.341,22079,15081,OMG
"InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,22079,15081,OMG
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O,SMILES,ACDLabs,10.04,22079,15081,OMG
YPMKZCOIEXUDSS-KQYNXXCUSA-N,InChIKey,InChI,1.03,22079,15081,OMG
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES,OpenEye OEToolkits,1.5.0,22140,15084,JN3
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22140,15084,JN3
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_CANONICAL,CACTVS,3.341,22140,15084,JN3
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,SMILES,CACTVS,3.341,22140,15084,JN3
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",InChI,InChI,1.03,22140,15084,JN3
O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,SMILES,ACDLabs,10.04,22140,15084,JN3
RUDATBOHQWOJDD-BSWAIDMHSA-N,InChIKey,InChI,1.03,22140,15084,JN3
InChI=1/Zn/q+2,INCHI,InChi,1,22443,15100,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,22443,15100,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,22443,15100,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22443,15100,ZN
[Cu+],SMILES,CACTVS,2.87,22657,15112,CU1
[Cu+],SMILES,OpenEye/OEToolkits,1.4.2,22657,15112,CU1
[Cu+],SMILES_CANONICAL,CACTVS,2.87,22657,15112,CU1
[Cu+],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22657,15112,CU1
InChI=1/Cu/q+1,INCHI,InChi,1,22657,15112,CU1
InChI=1/Zn/q+2,INCHI,InChi,1,22658,15112,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,22658,15112,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,22658,15112,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22658,15112,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,22679,15113,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,22679,15113,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,22679,15113,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22679,15113,ZN
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,22704,15114,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22704,15114,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,22704,15114,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,22704,15114,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,22704,15114,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,22704,15114,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,22704,15114,MYR
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,22741,15116,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22741,15116,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,22741,15116,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,22741,15116,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,22741,15116,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,22741,15116,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,22741,15116,MYR
InChI=1/Zn/q+2,INCHI,InChi,1,22796,15120,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,22796,15120,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,22796,15120,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22796,15120,ZN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,22797,15120,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,22797,15120,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22797,15120,CA
InChI=1/Ca/q+2,INCHI,InChi,1,22797,15120,CA
CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,22798,15120,NGH
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,SMILES,OpenEye/OEToolkits,1.4.2,22798,15120,NGH
COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO,SMILES,CACTVS,2.87,22798,15120,NGH
COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO,SMILES_CANONICAL,CACTVS,2.87,22798,15120,NGH
"InChI=1/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)",INCHI,InChi,1,22798,15120,NGH
CCCCCCCCCCCC(CC=O)O,SMILES,OpenEye OEToolkits,1.5.0,22838,15122,BFC
CCCCCCCCCCC[C@H](CC=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22838,15122,BFC
CCCCCCCCCCC[C@@H](O)CC=O,SMILES_CANONICAL,CACTVS,3.341,22838,15122,BFC
CCCCCCCCCCC[CH](O)CC=O,SMILES,CACTVS,3.341,22838,15122,BFC
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13-14,16H,2-12H2,1H3/t14-/m1/s1",InChI,InChI,1.03,22838,15122,BFC
O=CCC(O)CCCCCCCCCCC,SMILES,ACDLabs,10.04,22838,15122,BFC
PCOHAOZBEIUVSX-CQSZACIVSA-N,InChIKey,InChI,1.03,22838,15122,BFC
CC(C)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,22839,15122,DLE
CC(C)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,22839,15122,DLE
CC(C)C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,22839,15122,DLE
CC(C)C[CH](N)C(O)=O,SMILES,CACTVS,3.341,22839,15122,DLE
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,22839,15122,DLE
O=C(O)C(N)CC(C)C,SMILES,ACDLabs,10.04,22839,15122,DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N,InChIKey,InChI,1.03,22839,15122,DLE
,SMILES,,,23235,15143,CHDA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,23297,15145,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,23297,15145,PCA
"InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",INCHI,InChi,1,23297,15145,PCA
OC(=O)C1CCC(=O)N1,SMILES_CANONICAL,CACTVS,2.87,23297,15145,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES,CACTVS,2.87,23297,15145,PCA
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,23519,15159,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,23519,15159,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,23519,15159,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,23519,15159,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H",InChI,InChI,1.02b,23519,15159,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,23519,15159,TPO
USRGIUJOYOXOQJ-RUFMBQDXDB,InChIKey,InChI,1.02b,23519,15159,TPO
InChI=1/Zn/q+2,INCHI,InChi,1,23554,15160,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,23554,15160,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,23554,15160,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,23554,15160,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,23577,15161,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,23577,15161,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,23577,15161,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,23577,15161,ZN
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,23759,15170,SAH
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,23759,15170,SAH
"InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",INCHI,InChi,1,23759,15170,SAH
NC(CCSCC1OC(C(O)C1O)[n]2cnc3c(N)ncnc23)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,23759,15170,SAH
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]2cnc3c(N)ncnc23)C(O)=O,SMILES,CACTVS,2.87,23759,15170,SAH
InChI=1/Zn/q+2,INCHI,InChi,1,23818,15173,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,23818,15173,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,23818,15173,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,23818,15173,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,23833,15174,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,23833,15174,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H",InChI,InChI,1.02b,23833,15174,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,23833,15174,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,23833,15174,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,23833,15174,HYP
PMMYEEVYMWASQN-FJFIVYRMDE,InChIKey,InChI,1.02b,23833,15174,HYP
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,23851,15175,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,23851,15175,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H",InChI,InChI,1.02b,23851,15175,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,23851,15175,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,23851,15175,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,23851,15175,HYP
PMMYEEVYMWASQN-FJFIVYRMDE,InChIKey,InChI,1.02b,23851,15175,HYP
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,23934,1518,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,23934,1518,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,23934,1518,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,23934,1518,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,23934,1518,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,23934,1518,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,23934,1518,LPD
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,24106,1519,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,24106,1519,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,24106,1519,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,24106,1519,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,24106,1519,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,24106,1519,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,24106,1519,LPD
InChI=1/Zn/q+2,InChI,InChI,1.01,24230,15196,ZN
[Zn++],SMILES,CACTVS,3.341,24230,15196,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,24230,15196,ZN
[Zn+2],SMILES,ACDLabs,10.04,24230,15196,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,24230,15196,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,24230,15196,ZN
c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,24338,15202,GNP
c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24338,15202,GNP
"InChI=1/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",INCHI,InChi,1,24338,15202,GNP
NC1=Nc2[n](cnc2C(=O)N1)C3OC(COP(O)(=O)OP(O)(=O)NP(O)(O)=O)C(O)C3O,SMILES_CANONICAL,CACTVS,2.87,24338,15202,GNP
NC1=Nc2[n](cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]3O,SMILES,CACTVS,2.87,24338,15202,GNP
InChI=1/Mg/q+2,INCHI,InChi,1,24339,15202,MG
[Mg++],SMILES,CACTVS,2.87,24339,15202,MG
[Mg++],SMILES_CANONICAL,CACTVS,2.87,24339,15202,MG
[Mg+2],SMILES,OpenEye/OEToolkits,1.4.2,24339,15202,MG
[Mg+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24339,15202,MG
InChI=1/Zn/q+2,INCHI,InChi,1,24448,15208,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,24448,15208,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,24448,15208,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24448,15208,ZN
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24655,15219,REA
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,SMILES,OpenEye/OEToolkits,1.4.2,24655,15219,REA
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC1,SMILES,CACTVS,2.87,24655,15219,REA
CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1,SMILES_CANONICAL,CACTVS,2.87,24655,15219,REA
"InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",INCHI,InChi,1,24655,15219,REA
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,24708,15223,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,24708,15223,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,24708,15223,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,24708,15223,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,24708,15223,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,24708,15223,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,24708,15223,ORP
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,24725,15224,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,24725,15224,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,24725,15224,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,24725,15224,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,24725,15224,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,24725,15224,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,24725,15224,ORP
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye/OEToolkits,1.4.2,24775,15227,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24775,15227,ORP
"InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",INCHI,InChi,1,24775,15227,ORP
OC1CC(O)C(COP(O)(O)=O)O1,SMILES_CANONICAL,CACTVS,2.87,24775,15227,ORP
O[C@@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1,SMILES,CACTVS,2.87,24775,15227,ORP
"InChI=1/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",INCHI,InChi,1,24831,15230,GNP
NC1=Nc2[n](cnc2C(=O)N1)C3OC(COP(O)(=O)OP(O)(=O)NP(O)(O)=O)C(O)C3O,SMILES_CANONICAL,CACTVS,2.87,24831,15230,GNP
NC1=Nc2[n](cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]3O,SMILES,CACTVS,2.87,24831,15230,GNP
c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,24831,15230,GNP
c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24831,15230,GNP
InChI=1/Mg/q+2,INCHI,InChi,1,24832,15230,MG
[Mg++],SMILES,CACTVS,2.87,24832,15230,MG
[Mg++],SMILES_CANONICAL,CACTVS,2.87,24832,15230,MG
[Mg+2],SMILES,OpenEye/OEToolkits,1.4.2,24832,15230,MG
[Mg+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,24832,15230,MG
InChI=1S/H2O/h1H2,InChI,InChI,1.03,24833,15230,HOH
O,SMILES,ACDLabs,10.04,24833,15230,HOH
O,SMILES,CACTVS,3.341,24833,15230,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,24833,15230,HOH
O,SMILES_CANONICAL,CACTVS,3.341,24833,15230,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,24833,15230,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,24833,15230,HOH
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,24972,15238,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,24972,15238,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,24972,15238,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,24972,15238,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,24972,15238,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,24972,15238,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,24972,15238,ORP
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,25028,15241,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25028,15241,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,25028,15241,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,25028,15241,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,25028,15241,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,25028,15241,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,25028,15241,PCA
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,25029,15241,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25029,15241,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,25029,15241,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,25029,15241,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,25029,15241,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,25029,15241,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,25029,15241,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,25030,15241,NH2
N,SMILES,ACDLabs,10.04,25030,15241,NH2
[NH2],SMILES,CACTVS,3.341,25030,15241,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,25030,15241,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,25030,15241,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25030,15241,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,25030,15241,NH2
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,25160,15249,CMP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25160,15249,CMP
"InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,InChi,1,25160,15249,CMP
Nc1ncnc2[n](cnc12)C3OC4COP(O)(=O)OC4C3O,SMILES_CANONICAL,CACTVS,2.87,25160,15249,CMP
Nc1ncnc2[n](cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O,SMILES,CACTVS,2.87,25160,15249,CMP
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(=O)nc([nH]3)N,SMILES,OpenEye/OEToolkits,1.4.2,25213,15253,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(=O)nc([nH]3)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25213,15253,FOL
"InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",INCHI,InChi,1,25213,15253,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,2.87,25213,15253,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,2.87,25213,15253,FOL
InChI=1S/Zn/q+2,InChI,InChI,1.03,25547,15270,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,25547,15270,ZN
[Zn++],SMILES,CACTVS,3.341,25547,15270,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,25547,15270,ZN
[Zn+2],SMILES,ACDLabs,10.04,25547,15270,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,25547,15270,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25547,15270,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,25591,15272,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25591,15272,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,25591,15272,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,25591,15272,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,25591,15272,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,25591,15272,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,25591,15272,HYP
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,25592,15272,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25592,15272,DPN
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,25592,15272,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,25592,15272,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,25592,15272,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,25592,15272,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,25592,15272,DPN
C1C(CNC1C(=O)O)O,SMILES,OpenEye/OEToolkits,1.4.2,25612,15273,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25612,15273,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",INCHI,InChi,1,25612,15273,HYP
OC1CNC(C1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25612,15273,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES,CACTVS,2.87,25612,15273,HYP
[Ca++],SMILES_CANONICAL,CACTVS,2.87,25734,15279,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,25734,15279,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25734,15279,CA
InChI=1/Ca/q+2,INCHI,InChi,1,25734,15279,CA
CNC(Cc1ccccc1)C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,25810,15282,MEA
CNC(Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25810,15282,MEA
CN[C@@H](Cc1ccccc1)C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25810,15282,MEA
CN[C@@H](Cc1ccccc1)C(O)=O,SMILES,CACTVS,2.87,25810,15282,MEA
"InChI=1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1",INCHI,InChi,1,25810,15282,MEA
CC(C)C[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25841,15284,2ML
CC(C)CC(C)(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,25841,15284,2ML
CC(C)C[C@](C)(N)C(O)=O,SMILES,CACTVS,2.87,25841,15284,2ML
CC(C)CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25841,15284,2ML
"InChI=1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1",INCHI,InChi,1,25841,15284,2ML
CNCCCCC(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,25857,15285,MLZ
CNCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25857,15285,MLZ
CNCCCCC(N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25857,15285,MLZ
"InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1",INCHI,InChi,1,25857,15285,MLZ
CNC(Cc1ccccc1)C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,25887,15287,MEA
CNC(Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25887,15287,MEA
CN[C@@H](Cc1ccccc1)C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25887,15287,MEA
CN[C@@H](Cc1ccccc1)C(O)=O,SMILES,CACTVS,2.87,25887,15287,MEA
"InChI=1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1",INCHI,InChi,1,25887,15287,MEA
InChI=1S/Zn/q+2,InChI,InChI,1.03,25924,15289,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,25924,15289,ZN
[Zn++],SMILES,CACTVS,3.341,25924,15289,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,25924,15289,ZN
[Zn+2],SMILES,ACDLabs,10.04,25924,15289,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,25924,15289,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25924,15289,ZN
CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,25968,15291,SAR
CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,25968,15291,SAR
CNCC(O)=O,SMILES,CACTVS,3.370,25968,15291,SAR
CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,25968,15291,SAR
FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,25968,15291,SAR
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",InChI,InChI,1.03,25968,15291,SAR
O=C(O)CNC,SMILES,ACDLabs,12.01,25968,15291,SAR
CNC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,25983,15292,DSE
CN[C@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,25983,15292,DSE
CN[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,25983,15292,DSE
CN[CH](CO)C(O)=O,SMILES,CACTVS,3.341,25983,15292,DSE
"InChI=1/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m1/s1/f/h7H",InChI,InChI,1.02b,25983,15292,DSE
O=C(O)C(NC)CO,SMILES,ACDLabs,10.04,25983,15292,DSE
PSFABYLDRXJYID-ZKQKRMTKDE,InChIKey,InChI,1.02b,25983,15292,DSE
CC(C)C[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25998,15293,2ML
CC(C)CC(C)(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,25998,15293,2ML
CC(C)C[C@](C)(N)C(O)=O,SMILES,CACTVS,2.87,25998,15293,2ML
CC(C)CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25998,15293,2ML
"InChI=1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1",INCHI,InChi,1,25998,15293,2ML
CNC(CO)C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,25999,15293,DSE
CNC(CO)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,25999,15293,DSE
CN[C@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,25999,15293,DSE
CN[C@H](CO)C(O)=O,SMILES,CACTVS,2.87,25999,15293,DSE
"InChI=1/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m1/s1",INCHI,InChi,1,25999,15293,DSE
CC(C)C(C(=O)N)NC,SMILES,OpenEye/OEToolkits,1.4.2,26014,15294,MNV
CC(C)[C@@H](C(=O)N)NC,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26014,15294,MNV
CNC(C(C)C)C(N)=O,SMILES_CANONICAL,CACTVS,2.87,26014,15294,MNV
CN[C@@H](C(C)C)C(N)=O,SMILES,CACTVS,2.87,26014,15294,MNV
"InChI=1/C6H14N2O/c1-4(2)5(8-3)6(7)9/h4-5,8H,1-3H3,(H2,7,9)/t5-/m0/s1",INCHI,InChi,1,26014,15294,MNV
CC(C)C[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26015,15294,2ML
CC(C)CC(C)(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,26015,15294,2ML
CC(C)C[C@](C)(N)C(O)=O,SMILES,CACTVS,2.87,26015,15294,2ML
CC(C)CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,26015,15294,2ML
"InChI=1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1",INCHI,InChi,1,26015,15294,2ML
CNC(CO)C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,26016,15294,MethylSER
CNC(CO)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,26016,15294,MethylSER
CN[C@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26016,15294,MethylSER
CN[C@H](CO)C(O)=O,SMILES,CACTVS,2.87,26016,15294,MethylSER
"InChI=1/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m1/s1",INCHI,InChi,1,26016,15294,MethylSER
[Ca++],SMILES_CANONICAL,CACTVS,2.87,26053,15296,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,26053,15296,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26053,15296,CA
InChI=1/Ca/q+2,INCHI,InChi,1,26053,15296,CA
InChI=1/Zn/q+2,INCHI,InChi,1,26100,15300,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,26100,15300,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,26100,15300,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26100,15300,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,26125,15301,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,26125,15301,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,26125,15301,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,26125,15301,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,26125,15301,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,26125,15301,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,26125,15301,HEC
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,26126,15301,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,26126,15301,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,26126,15301,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,26126,15301,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,26126,15301,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,26126,15301,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,26126,15301,FES
"1/C11H15N2O12P/c14-6(15)3-23-4-1-13(11(19)12-9(4)18)10-8(17)7(16)5(25-10)2-24-26(20,21)22/h1,5,7-8,10,16-17H,2-3H2,(H,14,15)(H,12,18,19)(H2,20,21,22)/t5-,7-,8-,10-/m1/s1",InChI,InChI,1.01,26592,15331,CM0
C(C1C(C(C(N2C=C(C(=O)NC2=O)OCC(=O)O)O1)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.4.2,26592,15331,CM0
C([C@@H]1[C@H]([C@H]([C@H](N2\C=C(/C(=O)NC2=O)\OCC(=O)O)O1)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.4.2,26592,15331,CM0
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,26592,15331,CM0
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O,SMILES,CACTVS,3.341,26592,15331,CM0
"1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",InChI,InChI,1.01,26593,15331,6MZ
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(COP(=O)(O)O)O3)O)O,SMILES,OpenEye OEToolkits,1.4.2,26593,15331,6MZ
CN/C/1=C\2/C(=N/C=N1)/N(\C=N2)[C@H]3[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O3)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.4.2,26593,15331,6MZ
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,26593,15331,6MZ
CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,26593,15331,6MZ
InChI=1/Zn/q+2,INCHI,InChi,1,26632,15333,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,26632,15333,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,26632,15333,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26632,15333,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,26769,15338,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,26769,15338,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,26769,15338,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,26769,15338,ZN
"1/C11H15N2O12P/c14-6(15)3-23-4-1-13(11(19)12-9(4)18)10-8(17)7(16)5(25-10)2-24-26(20,21)22/h1,5,7-8,10,16-17H,2-3H2,(H,14,15)(H,12,18,19)(H2,20,21,22)/t5-,7-,8-,10-/m1/s1",InChI,InChI,1.01,26907,15342,CM0
C(C1C(C(C(N2C=C(C(=O)NC2=O)OCC(=O)O)O1)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.4.2,26907,15342,CM0
C([C@@H]1[C@H]([C@H]([C@H](N2\C=C(/C(=O)NC2=O)\OCC(=O)O)O1)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.4.2,26907,15342,CM0
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,26907,15342,CM0
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O,SMILES,CACTVS,3.341,26907,15342,CM0
InChI=1/Zn/q+2,INCHI,InChi,1,27318,15361,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,27318,15361,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,27318,15361,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27318,15361,ZN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,27319,15361,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,27319,15361,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27319,15361,CA
InChI=1/Ca/q+2,INCHI,InChi,1,27319,15361,CA
CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27320,15361,NGH
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,SMILES,OpenEye/OEToolkits,1.4.2,27320,15361,NGH
COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO,SMILES,CACTVS,2.87,27320,15361,NGH
COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO,SMILES_CANONICAL,CACTVS,2.87,27320,15361,NGH
"InChI=1/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)",INCHI,InChi,1,27320,15361,NGH
"1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",InChI,InChI,1.01,27344,15362,6MZ
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(COP(=O)(O)O)O3)O)O,SMILES,OpenEye OEToolkits,1.4.2,27344,15362,6MZ
CN/C/1=C\2/C(=N/C=N1)/N(\C=N2)[C@H]3[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O3)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.4.2,27344,15362,6MZ
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,27344,15362,6MZ
CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,27344,15362,6MZ
C1C(CNC1C(=O)O)O,SMILES,OpenEye/OEToolkits,1.4.2,27366,15363,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27366,15363,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",INCHI,InChi,1,27366,15363,HYP
OC1CNC(C1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,27366,15363,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES,CACTVS,2.87,27366,15363,HYP
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,27367,15363,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27367,15363,DPN
"InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",INCHI,InChi,1,27367,15363,DPN
NC(Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,27367,15363,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES,CACTVS,2.87,27367,15363,DPN
InChI=1/Zn/q+2,INCHI,InChi,1,27388,15364,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,27388,15364,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,27388,15364,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27388,15364,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,27537,15373,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,27537,15373,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,27537,15373,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27537,15373,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,27564,15374,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,27564,15374,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,27564,15374,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27564,15374,ZN
InChI=1/Ni/q+2,INCHI,InChi,1,27586,15375,NI
[Ni++],SMILES_CANONICAL,CACTVS,2.87,27586,15375,NI
[Ni+2],SMILES,OpenEye/OEToolkits,1.4.2,27586,15375,NI
[Ni+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27586,15375,NI
c1cc2c(cc1[N+](=O)[O-])c(cn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N,SMILES,OpenEye/OEToolkits,1.4.2,27610,15376,NCX
c1cc2c(cc1[N+](=O)[O-])c(cn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27610,15376,NCX
InChI=1/Zn/q+2,INCHI,InChi,1,27631,15377,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,27631,15377,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,27631,15377,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27631,15377,ZN
C(C(F)(F)F)(Cl)Br,SMILES,OpenEye/OEToolkits,1.4.2,27774,15384,HLT
[C@@H](C(F)(F)F)(Cl)Br,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27774,15384,HLT
FC(F)(F)C(Cl)Br,SMILES_CANONICAL,CACTVS,2.87,27774,15384,HLT
FC(F)(F)[C@H](Cl)Br,SMILES,CACTVS,2.87,27774,15384,HLT
"InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",INCHI,InChi,1,27774,15384,HLT
[Ca++],SMILES_CANONICAL,CACTVS,2.87,27796,15385,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,27796,15385,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27796,15385,CA
InChI=1/Ca/q+2,INCHI,InChi,1,27796,15385,CA
[Ca++],SMILES_CANONICAL,CACTVS,2.87,27852,15388,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,27852,15388,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,27852,15388,CA
InChI=1/Ca/q+2,INCHI,InChi,1,27852,15388,CA
CC=O,SMILES,CACTVS,3.341,27920,15391,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,27920,15391,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,27920,15391,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,27920,15391,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,27920,15391,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,27920,15391,ACE
O=CC,SMILES,ACDLabs,10.04,27920,15391,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,27921,15391,NH2
N,SMILES,ACDLabs,10.04,27921,15391,NH2
[NH2],SMILES,CACTVS,3.341,27921,15391,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,27921,15391,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,27921,15391,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,27921,15391,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,27921,15391,NH2
CC=O,SMILES,CACTVS,3.341,27938,15392,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,27938,15392,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,27938,15392,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,27938,15392,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,27938,15392,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,27938,15392,ACE
O=CC,SMILES,ACDLabs,10.04,27938,15392,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,27939,15392,NH2
N,SMILES,ACDLabs,10.04,27939,15392,NH2
[NH2],SMILES,CACTVS,3.341,27939,15392,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,27939,15392,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,27939,15392,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,27939,15392,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,27939,15392,NH2
InChI=1/Zn/q+2,INCHI,InChi,1,28007,15395,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,28007,15395,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,28007,15395,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,28007,15395,ZN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,28008,15395,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,28008,15395,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,28008,15395,CA
InChI=1/Ca/q+2,INCHI,InChi,1,28008,15395,CA
InChI=1/Zn/q+2,INCHI,InChi,1,28027,15396,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,28027,15396,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,28027,15396,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,28027,15396,ZN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,28028,15396,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,28028,15396,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,28028,15396,CA
InChI=1/Ca/q+2,INCHI,InChi,1,28028,15396,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,28093,15400,CA
[Ca++],SMILES,CACTVS,3.341,28093,15400,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,28093,15400,CA
[Ca+2],SMILES,ACDLabs,10.04,28093,15400,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,28093,15400,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28093,15400,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,28093,15400,CA
c1cc2c(cc1F)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,28094,15400,FTR
c1cc2c(cc1F)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28094,15400,FTR
"InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1",InChI,InChI,1.03,28094,15400,FTR
INPQIVHQSQUEAJ-VIFPVBQESA-N,InChIKey,InChI,1.03,28094,15400,FTR
N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,28094,15400,FTR
N[CH](Cc1c[nH]c2ccc(F)cc12)C(O)=O,SMILES,CACTVS,3.341,28094,15400,FTR
O=C(O)C(N)Cc2c1cc(F)ccc1nc2,SMILES,ACDLabs,10.04,28094,15400,FTR
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,28131,15402,CA
[Ca++],SMILES,CACTVS,3.341,28131,15402,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,28131,15402,CA
[Ca+2],SMILES,ACDLabs,10.04,28131,15402,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,28131,15402,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28131,15402,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,28131,15402,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,28498,15422,CA
[Ca++],SMILES,CACTVS,3.341,28498,15422,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,28498,15422,CA
[Ca+2],SMILES,ACDLabs,10.04,28498,15422,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,28498,15422,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28498,15422,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,28498,15422,CA
InChI=1S/Mg/q+2,InChI,InChI,1.03,28499,15422,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,28499,15422,MG
[Mg++],SMILES,CACTVS,3.341,28499,15422,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,28499,15422,MG
[Mg+2],SMILES,ACDLabs,10.04,28499,15422,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,28499,15422,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28499,15422,MG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,28546,15425,CA
[Ca++],SMILES,CACTVS,3.341,28546,15425,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,28546,15425,CA
[Ca+2],SMILES,ACDLabs,10.04,28546,15425,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,28546,15425,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28546,15425,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,28546,15425,CA
InChI=1S/Mg/q+2,InChI,InChI,1.03,28547,15425,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,28547,15425,MG
[Mg++],SMILES,CACTVS,3.341,28547,15425,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,28547,15425,MG
[Mg+2],SMILES,ACDLabs,10.04,28547,15425,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,28547,15425,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28547,15425,MG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,28579,15427,CA
[Ca++],SMILES,CACTVS,3.341,28579,15427,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,28579,15427,CA
[Ca+2],SMILES,ACDLabs,10.04,28579,15427,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,28579,15427,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28579,15427,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,28579,15427,CA
c1cc2c(cc1F)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,28580,15427,FTR
c1cc2c(cc1F)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28580,15427,FTR
"InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1",InChI,InChI,1.03,28580,15427,FTR
INPQIVHQSQUEAJ-VIFPVBQESA-N,InChIKey,InChI,1.03,28580,15427,FTR
N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,28580,15427,FTR
N[CH](Cc1c[nH]c2ccc(F)cc12)C(O)=O,SMILES,CACTVS,3.341,28580,15427,FTR
O=C(O)C(N)Cc2c1cc(F)ccc1nc2,SMILES,ACDLabs,10.04,28580,15427,FTR
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,28670,15433,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,28670,15433,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28670,15433,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,28670,15433,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,28670,15433,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,28670,15433,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,28670,15433,OLA
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,28697,15434,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,28697,15434,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28697,15434,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,28697,15434,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,28697,15434,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,28697,15434,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,28697,15434,OLA
c1ccc(cc1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,28883,15443,NFA
c1ccc(cc1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28883,15443,NFA
"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",InChI,InChI,1.03,28883,15443,NFA
N[C@@H](Cc1ccccc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,28883,15443,NFA
N[CH](Cc1ccccc1)C(N)=O,SMILES,CACTVS,3.341,28883,15443,NFA
OBSIQMZKFXFYLV-QMMMGPOBSA-N,InChIKey,InChI,1.03,28883,15443,NFA
O=C(N)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,28883,15443,NFA
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,28884,15443,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.0,28884,15443,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,28884,15443,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,28884,15443,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,28884,15443,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,28884,15443,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,28884,15443,ORN
C1CCC(CC1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,28885,15443,CHA
C1CCC(CC1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28885,15443,CHA
"InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1",InChI,InChI,1.03,28885,15443,CHA
N[C@H](CO)CC1CCCCC1,SMILES_CANONICAL,CACTVS,3.341,28885,15443,CHA
N[CH](CO)CC1CCCCC1,SMILES,CACTVS,3.341,28885,15443,CHA
OCC(N)CC1CCCCC1,SMILES,ACDLabs,10.04,28885,15443,CHA
QWDRYURVUDZKSG-VIFPVBQESA-N,InChIKey,InChI,1.03,28885,15443,CHA
InChI=1S/Zn/q+2,InChI,InChI,1.03,28950,15446,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,28950,15446,ZN
[Zn++],SMILES,CACTVS,3.341,28950,15446,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,28950,15446,ZN
[Zn+2],SMILES,ACDLabs,10.04,28950,15446,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,28950,15446,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,28950,15446,ZN
AYFVYJQAPQTCCC-HRFVKAFMSA-N,InChIKey,InChI,1.03,29122,15454,ALO
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,29122,15454,ALO
C[C@@H]([C@@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29122,15454,ALO
C[C@H](O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,29122,15454,ALO
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,29122,15454,ALO
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",InChI,InChI,1.03,29122,15454,ALO
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,29122,15454,ALO
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,29147,15455,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29147,15455,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,29147,15455,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,29147,15455,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,29147,15455,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,29147,15455,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,29147,15455,ABA
C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,29398,15467,BG6
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29398,15467,BG6
"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,29398,15467,BG6
NBSCHQHZLSJFNQ-VFUOTHLCSA-N,InChIKey,InChI,1.03,29398,15467,BG6
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,29398,15467,BG6
O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,29398,15467,BG6
O=P(O)(O)OCC1OC(O)C(O)C(O)C1O,SMILES,ACDLabs,10.04,29398,15467,BG6
F[Al-](F)(F)F,SMILES,ACDLabs,10.04,29399,15467,ALF
F[Al-](F)(F)F,SMILES,CACTVS,3.341,29399,15467,ALF
F[Al-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,29399,15467,ALF
F[Al-](F)(F)F,SMILES_CANONICAL,CACTVS,3.341,29399,15467,ALF
F[Al-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29399,15467,ALF
InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4,InChI,InChI,1.03,29399,15467,ALF
UYOMQIYKOOHAMK-UHFFFAOYSA-J,InChIKey,InChI,1.03,29399,15467,ALF
InChI=1S/Mg/q+2,InChI,InChI,1.03,29400,15467,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,29400,15467,MG
[Mg++],SMILES,CACTVS,3.341,29400,15467,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,29400,15467,MG
[Mg+2],SMILES,ACDLabs,10.04,29400,15467,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,29400,15467,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29400,15467,MG
[Ca++],SMILES_CANONICAL,CACTVS,2.87,29458,15470,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,29458,15470,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29458,15470,CA
InChI=1/Ca/q+2,INCHI,InChi,1,29458,15470,CA
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C,SMILES,OpenEye OEToolkits,1.5.0,29793,15488,STI
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29793,15488,STI
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3,SMILES,CACTVS,3.341,29793,15488,STI
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3,SMILES_CANONICAL,CACTVS,3.341,29793,15488,STI
"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",InChI,InChI,1.03,29793,15488,STI
KTUFNOKKBVMGRW-UHFFFAOYSA-N,InChIKey,InChI,1.03,29793,15488,STI
O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C,SMILES,ACDLabs,10.04,29793,15488,STI
CC(C(=O)O)NC(=O)C,SMILES,OpenEye/OEToolkits,1.4.2,29819,15489,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29819,15489,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES,CACTVS,2.87,29819,15489,AYA
CC(NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,29819,15489,AYA
"InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",INCHI,InChi,1,29819,15489,AYA
C1=CN(C(=O)NC1=O)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,29881,15492,HWD
C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,29881,15492,HWD
FACUYWPMDKTVFU-BYPYZUCNSA-N,InChIKey,InChI,1.03,29881,15492,HWD
"InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1",InChI,InChI,1.03,29881,15492,HWD
N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,29881,15492,HWD
N[CH](CN1C=CC(=O)NC1=O)C(O)=O,SMILES,CACTVS,3.341,29881,15492,HWD
O=C(O)C(N)CN1C=CC(=O)NC1=O,SMILES,ACDLabs,10.04,29881,15492,HWD
c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)F,SMILES,OpenEye/OEToolkits,1.4.2,29898,15493,FWD
c1c(c(=O)[nH]c(=O)n1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29898,15493,FWD
"InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1",INCHI,InChi,1,29898,15493,FWD
NC(CN1C=C(F)C(=O)NC1=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,29898,15493,FWD
N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O,SMILES,CACTVS,2.87,29898,15493,FWD
c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)Br,SMILES,OpenEye/OEToolkits,1.4.2,29915,15494,BWD
c1c(c(=O)[nH]c(=O)n1C[C@@H](C(=O)O)N)Br,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29915,15494,BWD
"InChI=1/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1",INCHI,InChi,1,29915,15494,BWD
NC(CN1C=C(Br)C(=O)NC1=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,29915,15494,BWD
N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O,SMILES,CACTVS,2.87,29915,15494,BWD
c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)I,SMILES,OpenEye/OEToolkits,1.4.2,29932,15495,IWD
c1c(c(=O)[nH]c(=O)n1C[C@@H](C(=O)O)N)I,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29932,15495,IWD
"InChI=1/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1",INCHI,InChi,1,29932,15495,IWD
NC(CN1C=C(I)C(=O)NC1=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,29932,15495,IWD
N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O,SMILES,CACTVS,2.87,29932,15495,IWD
CC(C)C1CNC(C1CC(=O)O)C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,29949,15496,KAI
CC(C)C1CNC(C1CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,29949,15496,KAI
CC(C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29949,15496,KAI
CC(C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O,SMILES,CACTVS,2.87,29949,15496,KAI
"InChI=1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1",INCHI,InChi,1,29949,15496,KAI
InChI=1/Zn/q+2,INCHI,InChi,1,29997,15499,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,29997,15499,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,29997,15499,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,29997,15499,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,30016,15500,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,30016,15500,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,30016,15500,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30016,15500,ZN
CC=O,SMILES,CACTVS,3.341,30085,15504,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,30085,15504,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,30085,15504,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,30085,15504,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,30085,15504,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,30085,15504,ACE
O=CC,SMILES,ACDLabs,10.04,30085,15504,ACE
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,SMILES,OpenEye OEToolkits,1.5.0,30134,15507,RAP
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,30134,15507,RAP
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC,SMILES_CANONICAL,CACTVS,3.341,30134,15507,RAP
CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC,SMILES,CACTVS,3.341,30134,15507,RAP
"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",InChI,InChI,1.03,30134,15507,RAP
O=C2C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C,SMILES,ACDLabs,10.04,30134,15507,RAP
QFJCIRLUMZQUOT-HPLJOQBZSA-N,InChIKey,InChI,1.03,30134,15507,RAP
[Ca++],SMILES_CANONICAL,CACTVS,2.87,30284,15515,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,30284,15515,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30284,15515,CA
InChI=1/Ca/q+2,INCHI,InChi,1,30284,15515,CA
CCCCCCCCCC(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,30285,15515,DKA
CCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30285,15515,DKA
CCCCCCCCCC(O)=O,SMILES,CACTVS,2.87,30285,15515,DKA
CCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,2.87,30285,15515,DKA
"InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",INCHI,InChi,1,30285,15515,DKA
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye/OEToolkits,1.4.2,30286,15515,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30286,15515,DSG
"InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",INCHI,InChi,1,30286,15515,DSG
NC(CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,30286,15515,DSG
C(CC(C(=O)O)[NH3+])C[NH3+],SMILES,OpenEye/OEToolkits,1.4.2,30287,15515,ORN
C(C[C@@H](C(=O)O)[NH3+])C[NH3+],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30287,15515,ORN
"InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1",INCHI,InChi,1,30287,15515,ORN
[NH3+]CCC[C@H]([NH3+])C(O)=O,SMILES,CACTVS,2.87,30287,15515,ORN
[NH3+]CCCC([NH3+])C(O)=O,SMILES_CANONICAL,CACTVS,2.87,30287,15515,ORN
CC(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,30288,15515,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30288,15515,DAL
C[C@@H](N)C(O)=O,SMILES,CACTVS,2.87,30288,15515,DAL
CC(N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,30288,15515,DAL
"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",INCHI,InChi,1,30288,15515,DAL
C(C(C(=O)O)N)O,SMILES,OpenEye/OEToolkits,1.4.2,30289,15515,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30289,15515,DSN
"InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",INCHI,InChi,1,30289,15515,DSN
NC(CO)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,30289,15515,DSN
CC(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye/OEToolkits,1.4.2,30290,15515,MEG
CC(CC(O)=O)C(N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,30290,15515,MEG
C[C@@H](CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30290,15515,MEG
"InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1",INCHI,InChi,1,30290,15515,MEG
c1ccc(c(c1)C(=O)CC(C(=O)O)N)N,SMILES,OpenEye/OEToolkits,1.4.2,30291,15515,KYN
c1ccc(c(c1)C(=O)C[C@H](C(=O)O)N)N,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30291,15515,KYN
"InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1",INCHI,InChi,1,30291,15515,KYN
NC(CC(=O)c1ccccc1N)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,30291,15515,KYN
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,30446,15525,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,30446,15525,GNP
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,30446,15525,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,30446,15525,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,30446,15525,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,30446,15525,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,30446,15525,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,30447,15525,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,30447,15525,MG
[Mg++],SMILES,CACTVS,3.341,30447,15525,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,30447,15525,MG
[Mg+2],SMILES,ACDLabs,10.04,30447,15525,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,30447,15525,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,30447,15525,MG
InChI=1S/H2O/h1H2,InChI,InChI,1.03,30448,15525,HOH
O,SMILES,ACDLabs,10.04,30448,15525,HOH
O,SMILES,CACTVS,3.341,30448,15525,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,30448,15525,HOH
O,SMILES_CANONICAL,CACTVS,3.341,30448,15525,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,30448,15525,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,30448,15525,HOH
InChI=1/Zn/q+2,INCHI,InChi,1,30599,15532,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,30599,15532,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,30599,15532,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30599,15532,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,30619,15533,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,30619,15533,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,30619,15533,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30619,15533,ZN
InChI=1/Zn/q+2,INCHI,InChi,1,30856,15545,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,30856,15545,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,30856,15545,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30856,15545,ZN
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,SMILES,OpenEye/OEToolkits,1.4.2,30877,15546,UQ8
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,30877,15546,UQ8
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C,SMILES,CACTVS,2.87,30877,15546,UQ8
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C,SMILES_CANONICAL,CACTVS,2.87,30877,15546,UQ8
"InChI=1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3",INCHI,InChi,1,30877,15546,UQ8
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,31003,15553,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,31003,15553,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,31003,15553,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,31003,15553,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,31003,15553,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,31003,15553,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,31003,15553,NAG
[Ca++],SMILES_CANONICAL,CACTVS,2.87,31026,15554,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,31026,15554,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,31026,15554,CA
InChI=1/Ca/q+2,INCHI,InChi,1,31026,15554,CA
[Ca++],SMILES_CANONICAL,CACTVS,2.87,31127,15561,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,31127,15561,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,31127,15561,CA
InChI=1/Ca/q+2,INCHI,InChi,1,31127,15561,CA
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O],SMILES,CACTVS,3.370,31143,15562,MTN
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O],SMILES_CANONICAL,CACTVS,3.370,31143,15562,MTN
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C,SMILES,OpenEye OEToolkits,1.7.2,31143,15562,MTN
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,31143,15562,MTN
"InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3",InChI,InChI,1.03,31143,15562,MTN
MXZPGYFBZHBAQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,31143,15562,MTN
ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C,SMILES,ACDLabs,12.01,31143,15562,MTN
CC=O,SMILES,CACTVS,3.341,31213,15565,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,31213,15565,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,31213,15565,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,31213,15565,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,31213,15565,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,31213,15565,ACE
O=CC,SMILES,ACDLabs,10.04,31213,15565,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,31214,15565,NH2
N,SMILES,ACDLabs,10.04,31214,15565,NH2
[NH2],SMILES,CACTVS,3.341,31214,15565,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,31214,15565,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,31214,15565,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,31214,15565,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,31214,15565,NH2
[Cd++],SMILES,CACTVS,3.341,31516,15578,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,31516,15578,CD
[Cd+2],SMILES,ACDLabs,10.04,31516,15578,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,31516,15578,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,31516,15578,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,31516,15578,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,31516,15578,CD
[Ca++],SMILES_CANONICAL,CACTVS,2.87,31789,15594,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,31789,15594,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,31789,15594,CA
InChI=1/Ca/q+2,INCHI,InChi,1,31789,15594,CA
InChI=1/Yb/q+3,INCHI,InChi,1,31790,15594,YB
[Yb+3],SMILES,OpenEye/OEToolkits,1.4.2,31790,15594,YB
[Yb+3],SMILES_CANONICAL,CACTVS,2.87,31790,15594,YB
[Yb+3],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,31790,15594,YB
InChI=1/Zn/q+2,INCHI,InChi,1,31921,15602,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,31921,15602,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,31921,15602,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,31921,15602,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,32116,15610,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,32116,15610,ZN
[Zn++],SMILES,CACTVS,3.341,32116,15610,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,32116,15610,ZN
[Zn+2],SMILES,ACDLabs,10.04,32116,15610,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,32116,15610,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,32116,15610,ZN
COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4,SMILES,OpenEye OEToolkits,1.5.0,32196,15613,PZD
COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,32196,15613,PZD
COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4,SMILES_CANONICAL,CACTVS,3.341,32196,15613,PZD
COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4,SMILES,CACTVS,3.341,32196,15613,PZD
"InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1",InChI,InChI,1.03,32196,15613,PZD
O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5,SMILES,ACDLabs,10.04,32196,15613,PZD
QCHVNYAXOGUSSL-IBGZPJMESA-N,InChIKey,InChI,1.03,32196,15613,PZD
C1CC(=O)NC1C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,32325,15620,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32325,15620,PCA
"InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",INCHI,InChi,1,32325,15620,PCA
OC(=O)C1CCC(=O)N1,SMILES_CANONICAL,CACTVS,2.87,32325,15620,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES,CACTVS,2.87,32325,15620,PCA
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye/OEToolkits,1.4.2,32342,15621,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32342,15621,MAN
"InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",INCHI,InChi,1,32342,15621,MAN
OCC1OC(O)C(O)C(O)C1O,SMILES_CANONICAL,CACTVS,2.87,32342,15621,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,CACTVS,2.87,32342,15621,MAN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,32377,15623,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,32377,15623,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32377,15623,CA
InChI=1/Ca/q+2,INCHI,InChi,1,32377,15623,CA
InChI=1/Ca/q+2,INCHI,InChi,1,32394,15624,CA
[Ca++],SMILES_CANONICAL,CACTVS,2.87,32394,15624,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,32394,15624,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32394,15624,CA
Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC,SMILES,OpenEye/OEToolkits,1.4.2,32489,15629,CHR
Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32489,15629,CHR
CNC1C(O)C(O)C(C)OC1OC2C(OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#CC6(OC6C#CC=C25)C7COC(=O)O7,SMILES_CANONICAL,CACTVS,2.87,32489,15629,CHR
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C/C=C\25)[C@H]7COC(=O)O7,SMILES,CACTVS,2.87,32489,15629,CHR
"InChI=1/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1",INCHI,InChi,1,32489,15629,CHR
C1CCC(CC1)NC(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,32490,15629,OHO
C1CCC(CC1)NC(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32490,15629,OHO
"InChI=1/C7H13NO2/c9-7(10)8-6-4-2-1-3-5-6/h6,8H,1-5H2,(H,9,10)",INCHI,InChi,1,32490,15629,OHO
OC(=O)NC1CCCCC1,SMILES,CACTVS,2.87,32490,15629,OHO
OC(=O)NC1CCCCC1,SMILES_CANONICAL,CACTVS,2.87,32490,15629,OHO
[Ga+3],SMILES,CACTVS,2.87,32491,15629,GA
[Ga+3],SMILES,OpenEye/OEToolkits,1.4.2,32491,15629,GA
[Ga+3],SMILES_CANONICAL,CACTVS,2.87,32491,15629,GA
[Ga+3],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32491,15629,GA
InChI=1/Ga/q+3,INCHI,InChi,1,32491,15629,GA
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,32571,15635,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32571,15635,TYS
"InChI=1/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",INCHI,InChi,1,32571,15635,TYS
NC(Cc1ccc(OS(O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,32571,15635,TYS
N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,2.87,32571,15635,TYS
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,32616,15637,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32616,15637,TYS
"InChI=1/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",INCHI,InChi,1,32616,15637,TYS
NC(Cc1ccc(OS(O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,32616,15637,TYS
N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,2.87,32616,15637,TYS
CC(=O)NC(CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,2.87,32656,15639,NLQ
CC(=O)NC(CCC(=O)N)C(=O)O,SMILES,OpenEye/OEToolkits,1.4.2,32656,15639,NLQ
CC(=O)N[C@@H](CCC(N)=O)C(O)=O,SMILES,CACTVS,2.87,32656,15639,NLQ
CC(=O)N[C@@H](CCC(=O)N)C(=O)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32656,15639,NLQ
"InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",INCHI,InChi,1,32656,15639,NLQ
C(C(C(=O)N)N)O,SMILES,OpenEye/OEToolkits,1.4.2,32657,15639,SET
C([C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32657,15639,SET
"InChI=1/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1",INCHI,InChi,1,32657,15639,SET
NC(CO)C(N)=O,SMILES_CANONICAL,CACTVS,2.87,32657,15639,SET
N[C@@H](CO)C(N)=O,SMILES,CACTVS,2.87,32657,15639,SET
CC=O,SMILES,CACTVS,3.341,32673,15640,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,32673,15640,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,32673,15640,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,32673,15640,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,32673,15640,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,32673,15640,ACE
O=CC,SMILES,ACDLabs,10.04,32673,15640,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,32674,15640,NH2
N,SMILES,ACDLabs,10.04,32674,15640,NH2
[NH2],SMILES,CACTVS,3.341,32674,15640,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,32674,15640,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,32674,15640,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,32674,15640,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,32674,15640,NH2
InChI=1/Zn/q+2,INCHI,InChi,1,32737,15644,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,32737,15644,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,32737,15644,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32737,15644,ZN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,32846,15650,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,32846,15650,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,32846,15650,CA
InChI=1/Ca/q+2,INCHI,InChi,1,32846,15650,CA
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,33028,15658,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33028,15658,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,33028,15658,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,33028,15658,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,33028,15658,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,33028,15658,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,33028,15658,PNS
InChI=1/Zn/q+2,INCHI,InChi,1,33072,15660,ZN
[Zn++],SMILES_CANONICAL,CACTVS,2.87,33072,15660,ZN
[Zn+2],SMILES,OpenEye/OEToolkits,1.4.2,33072,15660,ZN
[Zn+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,33072,15660,ZN
[Ca++],SMILES_CANONICAL,CACTVS,2.87,33141,15663,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,33141,15663,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,33141,15663,CA
InChI=1/Ca/q+2,INCHI,InChi,1,33141,15663,CA
InChI=1/Zn/q+2,InChI,InChI,1.01,33256,15670,ZN
[Zn++],SMILES,CACTVS,3.341,33256,15670,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,33256,15670,ZN
[Zn+2],SMILES,ACDLabs,10.04,33256,15670,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,33256,15670,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33256,15670,ZN
InChI=1/Zn/q+2,InChI,InChI,1.01,33279,15671,ZN
[Zn++],SMILES,CACTVS,3.341,33279,15671,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,33279,15671,ZN
[Zn+2],SMILES,ACDLabs,10.04,33279,15671,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,33279,15671,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33279,15671,ZN
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,33280,15671,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33280,15671,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,33280,15671,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,33280,15671,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.01,33280,15671,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,33280,15671,M3L
[Cu+],SMILES,ACDLabs,10.04,33601,15690,CU1
[Cu+],SMILES,CACTVS,3.341,33601,15690,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,33601,15690,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,33601,15690,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33601,15690,CU1
InChI=1/Cu/q+1,InChI,InChI,1.01,33601,15690,CU1
InChI=1/Zn/q+2,InChI,InChI,1.01,33757,15700,ZN
[Zn++],SMILES,CACTVS,3.341,33757,15700,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,33757,15700,ZN
[Zn+2],SMILES,ACDLabs,10.04,33757,15700,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,33757,15700,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33757,15700,ZN
InChI=1/Zn/q+2,InChI,InChI,1.01,33784,15701,ZN
[Zn++],SMILES,CACTVS,3.341,33784,15701,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,33784,15701,ZN
[Zn+2],SMILES,ACDLabs,10.04,33784,15701,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,33784,15701,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33784,15701,ZN
[Ca++],SMILES,CACTVS,3.341,33857,15704,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,33857,15704,CA
[Ca+2],SMILES,ACDLabs,10.04,33857,15704,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,33857,15704,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33857,15704,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,33857,15704,CA
[Dy+3],SMILES,ACDLabs,10.04,33874,15705,DY
[Dy+3],SMILES,CACTVS,3.341,33874,15705,DY
[Dy+3],SMILES,OpenEye OEToolkits,1.5.0,33874,15705,DY
[Dy+3],SMILES_CANONICAL,CACTVS,3.341,33874,15705,DY
[Dy+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33874,15705,DY
InChI=1/Dy/q+3,InChI,InChI,1.01,33874,15705,DY
CC(C)O[PH](=O)OC(C)C,SMILES,CACTVS,3.341,33894,15706,DFP
CC(C)O[PH](=O)OC(C)C,SMILES_CANONICAL,CACTVS,3.341,33894,15706,DFP
CC(C)OP(=O)OC(C)C,SMILES,OpenEye OEToolkits,1.5.0,33894,15706,DFP
CC(C)OP(=O)OC(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33894,15706,DFP
"InChI=1/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3",InChI,InChI,1.01,33894,15706,DFP
O=P(OC(C)C)OC(C)C,SMILES,ACDLabs,10.04,33894,15706,DFP
[Ca++],SMILES,CACTVS,3.341,33895,15706,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,33895,15706,CA
[Ca+2],SMILES,ACDLabs,10.04,33895,15706,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,33895,15706,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,33895,15706,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,33895,15706,CA
InChI=1/Zn/q+2,InChI,InChI,1.01,34043,15715,ZN
[Zn++],SMILES,CACTVS,3.341,34043,15715,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,34043,15715,ZN
[Zn+2],SMILES,ACDLabs,10.04,34043,15715,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,34043,15715,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34043,15715,ZN
[Ca++],SMILES,CACTVS,3.341,34063,15716,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,34063,15716,CA
[Ca+2],SMILES,ACDLabs,10.04,34063,15716,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,34063,15716,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34063,15716,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,34063,15716,CA
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,38590,15926,ZN
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,34081,15717,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.341,34081,15717,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.341,34081,15717,CYC
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34081,15717,CYC
"InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1",InChI,InChI,1.01,34081,15717,CYC
[Ca++],SMILES,CACTVS,3.341,34196,15722,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,34196,15722,CA
[Ca+2],SMILES,ACDLabs,10.04,34196,15722,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,34196,15722,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34196,15722,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,34196,15722,CA
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,34239,15724,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34239,15724,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,34239,15724,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,34239,15724,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,34239,15724,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,34239,15724,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,34239,15724,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.385,34279,15725,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.385,34279,15725,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,34279,15725,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,34279,15725,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,34279,15725,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,34279,15725,FMN
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O,SMILES,ACDLabs,12.01,34279,15725,FMN
c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,34462,15734,35G
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,34462,15734,35G
"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,34462,15734,35G
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,34462,15734,35G
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O,SMILES,CACTVS,3.370,34462,15734,35G
O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N,SMILES,ACDLabs,12.01,34462,15734,35G
ZOOGRGPOEVQQDX-UUOKFMHZSA-N,InChIKey,InChI,1.03,34462,15734,35G
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,34528,15737,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34528,15737,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,34528,15737,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.341,34528,15737,A2G
"InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.01,34528,15737,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,10.04,34528,15737,A2G
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,34529,15737,BGC
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34529,15737,BGC
"InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.01,34529,15737,BGC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,34529,15737,BGC
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,34529,15737,BGC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,34529,15737,BGC
[Ca++],SMILES,CACTVS,3.341,34652,15743,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,34652,15743,CA
[Ca+2],SMILES,ACDLabs,10.04,34652,15743,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,34652,15743,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34652,15743,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,34652,15743,CA
CC=O,SMILES,CACTVS,3.341,34721,15747,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,34721,15747,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,34721,15747,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34721,15747,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,34721,15747,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,34721,15747,ACE
O=CC,SMILES,ACDLabs,10.04,34721,15747,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,34722,15747,NH2
N,SMILES,ACDLabs,10.04,34722,15747,NH2
[NH2],SMILES,CACTVS,3.341,34722,15747,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,34722,15747,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,34722,15747,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,34722,15747,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,34722,15747,NH2
CC1(C)C=C(CS)C(C)(C)N1O,SMILES,CACTVS,3.341,35205,15774,MTN
CC1(C)C=C(CS)C(C)(C)N1O,SMILES_CANONICAL,CACTVS,3.341,35205,15774,MTN
CC1(C=C(C(N1O)(C)C)CS)C,SMILES,OpenEye OEToolkits,1.5.0,35205,15774,MTN
CC1(C=C(C(N1O)(C)C)CS)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35205,15774,MTN
"InChI=1/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3",InChI,InChI,1.01,35205,15774,MTN
ON1C(C=C(CS)C1(C)C)(C)C,SMILES,ACDLabs,10.04,35205,15774,MTN
InChI=1/Zn/q+2,InChI,InChI,1.01,35250,15776,ZN
[Zn++],SMILES,CACTVS,3.341,35250,15776,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,35250,15776,ZN
[Zn+2],SMILES,ACDLabs,10.04,35250,15776,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,35250,15776,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35250,15776,ZN
CC=O,SMILES,CACTVS,3.341,35291,15778,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,35291,15778,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,35291,15778,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35291,15778,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,35291,15778,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,35291,15778,ACE
O=CC,SMILES,ACDLabs,10.04,35291,15778,ACE
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,35292,15778,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,35292,15778,TYS
CIQHWLTYGMYQQR-QMMMGPOBSA-N,InChIKey,InChI,1.03,35292,15778,TYS
"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,35292,15778,TYS
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,35292,15778,TYS
N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,3.370,35292,15778,TYS
O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1,SMILES,ACDLabs,12.01,35292,15778,TYS
InChI=1/H3N/h1H3,InChI,InChI,1.02b,35293,15778,NH2
N,SMILES,ACDLabs,10.04,35293,15778,NH2
[NH2],SMILES,CACTVS,3.341,35293,15778,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,35293,15778,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,35293,15778,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35293,15778,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,35293,15778,NH2
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,35501,15788,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35501,15788,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,35501,15788,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,35501,15788,FAD
"InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.01,35501,15788,FAD
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,35501,15788,FAD
[Ca++],SMILES,CACTVS,3.341,35521,15789,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,35521,15789,CA
[Ca+2],SMILES,ACDLabs,10.04,35521,15789,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,35521,15789,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35521,15789,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,35521,15789,CA
InChI=1/Zn/q+2,InChI,InChI,1.01,35643,15796,ZN
[Zn++],SMILES,CACTVS,3.341,35643,15796,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,35643,15796,ZN
[Zn+2],SMILES,ACDLabs,10.04,35643,15796,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,35643,15796,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35643,15796,ZN
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,35730,15800,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35730,15800,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,35730,15800,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,35730,15800,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,35730,15800,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,35730,15800,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,35730,15800,LAT
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,35788,15803,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35788,15803,GNP
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,35788,15803,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,35788,15803,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,35788,15803,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,35788,15803,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,35788,15803,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,35916,15809,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35916,15809,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,35916,15809,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,35916,15809,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,35916,15809,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,35916,15809,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,35916,15809,GDP
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,35917,15809,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35917,15809,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,35917,15809,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,35917,15809,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,35917,15809,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,35917,15809,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,35917,15809,MYR
InChI=1S/Zn/q+2,InChI,InChI,1.03,35978,15811,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,35978,15811,ZN
[Zn++],SMILES,CACTVS,3.341,35978,15811,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,35978,15811,ZN
[Zn+2],SMILES,ACDLabs,10.04,35978,15811,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,35978,15811,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,35978,15811,ZN
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,36869,15848,COA
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,36869,15848,COA
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,36869,15848,COA
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,36869,15848,COA
"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1",InChI,InChI,1.03,36869,15848,COA
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O,SMILES,ACDLabs,10.04,36869,15848,COA
RGJOEKWQDUBAIZ-IBOSZNHHSA-N,InChIKey,InChI,1.03,36869,15848,COA
[Ca++],SMILES,CACTVS,3.341,36979,15851,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,36979,15851,CA
[Ca+2],SMILES,ACDLabs,10.04,36979,15851,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,36979,15851,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,36979,15851,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,36979,15851,CA
[Ca++],SMILES,CACTVS,3.341,37003,15852,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,37003,15852,CA
[Ca+2],SMILES,ACDLabs,10.04,37003,15852,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,37003,15852,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37003,15852,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,37003,15852,CA
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,37046,15854,ITL
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37046,15854,ITL
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,37046,15854,ITL
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)NC(=O)CC[CH](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,37046,15854,ITL
"InChI=1S/C41H66N4O13/c1-25(4-11-34(47)48)29-7-8-30-28-6-5-26-20-27(12-14-40(26,2)31(28)13-15-41(29,30)3)42-33(46)10-9-32(39(57)58)45(18-16-43(21-35(49)50)22-36(51)52)19-17-44(23-37(53)54)24-38(55)56/h25-32H,4-24H2,1-3H3,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t25-,26-,27+,28+,29-,30+,31+,32+,40+,41-/m1/s1",InChI,InChI,1.03,37046,15854,ITL
O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1(C)CCC23)C(C)CCC(=O)O)C4)C,SMILES,ACDLabs,10.04,37046,15854,ITL
PXQUJGKQZDJTFX-OJQSLKCRSA-N,InChIKey,InChI,1.03,37046,15854,ITL
c1c(c2c([nH]1)c(ncn2)O)C3C(C(C(N3)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,37213,15860,D33
c1c(c2c([nH]1)c(ncn2)O)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37213,15860,D33
"InChI=1/C8 H13 N2 O6 P/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1",InChI,InChI,1.01,37213,15860,D33
OC3C(c2c1ncnc(O)c1nc2)NC(CO)C3O,SMILES,ACDLabs,10.04,37213,15860,D33
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(O)ncnc23,SMILES_CANONICAL,CACTVS,3.341,37213,15860,D33
OC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(O)ncnc23,SMILES,CACTVS,3.341,37213,15860,D33
CCCCCCCCCCCCO[S](O)(=O)=O,SMILES,CACTVS,3.341,37481,15876,SDS
CCCCCCCCCCCCO[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,37481,15876,SDS
CCCCCCCCCCCCOS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,37481,15876,SDS
CCCCCCCCCCCCOS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37481,15876,SDS
"InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)",InChI,InChI,1.01,37481,15876,SDS
O=S(=O)(OCCCCCCCCCCCC)O,SMILES,ACDLabs,10.04,37481,15876,SDS
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,37532,15879,NAL
c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37532,15879,NAL
"InChI=1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",InChI,InChI,1.01,37532,15879,NAL
N[C@@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,37532,15879,NAL
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.341,37532,15879,NAL
O=C(O)C(N)Cc2ccc1c(cccc1)c2,SMILES,ACDLabs,10.04,37532,15879,NAL
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,37533,15879,DNS
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37533,15879,DNS
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,37533,15879,DNS
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,37533,15879,DNS
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38590,15926,ZN
"InChI=1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1",InChI,InChI,1.01,37533,15879,DNS
O=C(O)C(N)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C,SMILES,ACDLabs,10.04,37533,15879,DNS
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,37585,15881,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,37585,15881,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,37585,15881,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,37585,15881,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,37585,15881,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,37585,15881,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,37585,15881,NAG
[Cu++],SMILES,CACTVS,3.341,37846,15896,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,37846,15896,CU
[Cu+2],SMILES,ACDLabs,10.04,37846,15896,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,37846,15896,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37846,15896,CU
InChI=1/Cu/q+2,InChI,InChI,1.01,37846,15896,CU
[Cu++],SMILES,CACTVS,3.341,37868,15897,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,37868,15897,CU
[Cu+2],SMILES,ACDLabs,10.04,37868,15897,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,37868,15897,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,37868,15897,CU
InChI=1/Cu/q+2,InChI,InChI,1.01,37868,15897,CU
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,38059,15904,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38059,15904,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,38059,15904,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,38059,15904,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,38059,15904,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,38059,15904,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,38059,15904,FMN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,38225,15909,CA
[Ca++],SMILES,CACTVS,3.341,38225,15909,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,38225,15909,CA
[Ca+2],SMILES,ACDLabs,10.04,38225,15909,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,38225,15909,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38225,15909,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,38225,15909,CA
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,38327,15913,ZNH
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38327,15913,ZNH
CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,38327,15913,ZNH
CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,38327,15913,ZNH
FUTVBRXUIKZACV-UMRYFLQFDI,InChIKey,InChI,1.02b,38327,15913,ZNH
"InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m/rC34H32N4O4Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31-16-32-24(10-12-34(41)42)20(6)28-15-30-22(8-2)18(4)27-14-29(21)35(25)43(36(27)30,37(26)31)38(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H",InChI,InChI,1.02b,38327,15913,ZNH
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,38372,15915,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38372,15915,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,38372,15915,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,38372,15915,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,38372,15915,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,38372,15915,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,38372,15915,PSU
[Ca++],SMILES,CACTVS,3.341,38446,15918,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,38446,15918,CA
[Ca+2],SMILES,ACDLabs,10.04,38446,15918,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,38446,15918,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38446,15918,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,38446,15918,CA
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,38464,15919,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38464,15919,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,38464,15919,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,38464,15919,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.01,38464,15919,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,38464,15919,TPO
[Ca++],SMILES,CACTVS,3.341,38527,15923,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,38527,15923,CA
[Ca+2],SMILES,ACDLabs,10.04,38527,15923,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,38527,15923,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38527,15923,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,38527,15923,CA
InChI=1/Zn/q+2,InChI,InChI,1.01,38590,15926,ZN
[Zn++],SMILES,CACTVS,3.341,38590,15926,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,38590,15926,ZN
[Zn+2],SMILES,ACDLabs,10.04,38590,15926,ZN
[Ca++],SMILES,CACTVS,3.341,38715,15934,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,38715,15934,CA
[Ca+2],SMILES,ACDLabs,10.04,38715,15934,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,38715,15934,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38715,15934,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,38715,15934,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,38733,15935,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,38733,15935,ZN
[Zn++],SMILES,CACTVS,3.341,38733,15935,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,38733,15935,ZN
[Zn+2],SMILES,ACDLabs,10.04,38733,15935,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,38733,15935,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38733,15935,ZN
InChI=1/Zn/q+2,InChI,InChI,1.01,38869,15941,ZN
[Zn++],SMILES,CACTVS,3.341,38869,15941,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,38869,15941,ZN
[Zn+2],SMILES,ACDLabs,10.04,38869,15941,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,38869,15941,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38869,15941,ZN
InChI=1/Zn/q+2,InChI,InChI,1.01,38986,15948,ZN
[Zn++],SMILES,CACTVS,3.341,38986,15948,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,38986,15948,ZN
[Zn+2],SMILES,ACDLabs,10.04,38986,15948,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,38986,15948,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,38986,15948,ZN
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,39102,15955,RET
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,SMILES,OpenEye OEToolkits,1.7.0,39102,15955,RET
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.370,39102,15955,RET
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.370,39102,15955,RET
"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,39102,15955,RET
NCYCYZXNIZJOKI-OVSJKPMPSA-N,InChIKey,InChI,1.03,39102,15955,RET
O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,SMILES,ACDLabs,12.01,39102,15955,RET
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,39199,15960,IHP
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,39199,15960,IHP
"InChI=1/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-",InChI,InChI,1.01,39199,15960,IHP
O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O,SMILES,ACDLabs,10.04,39199,15960,IHP
O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,39199,15960,IHP
O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O,SMILES,CACTVS,3.341,39199,15960,IHP
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,39231,15962,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,39231,15962,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,39231,15962,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,39231,15962,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.01,39231,15962,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,39256,15963,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,39256,15963,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,39256,15963,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,39256,15963,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.01,39256,15963,HEM
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,39568,15983,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,39568,15983,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,39568,15983,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,39568,15983,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,39568,15983,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,39568,15983,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,39568,15983,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,39569,15983,NH2
N,SMILES,ACDLabs,10.04,39569,15983,NH2
[NH2],SMILES,CACTVS,3.341,39569,15983,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,39569,15983,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,39569,15983,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,39569,15983,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,39569,15983,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,39589,15986,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,39589,15986,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,39589,15986,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,39589,15986,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,39589,15986,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,39589,15986,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,39589,15986,HYP
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,39590,15986,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,39590,15986,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,39590,15986,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,39590,15986,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,39590,15986,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,39590,15986,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,39590,15986,NAG
InChI=1/Zn/q+2,InChI,InChI,1.01,40096,16014,ZN
[Zn++],SMILES,CACTVS,3.341,40096,16014,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,40096,16014,ZN
[Zn+2],SMILES,ACDLabs,10.04,40096,16014,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,40096,16014,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40096,16014,ZN
InChI=1/Zn/q+2,InChI,InChI,1.01,40114,16015,ZN
[Zn++],SMILES,CACTVS,3.341,40114,16015,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,40114,16015,ZN
[Zn+2],SMILES,ACDLabs,10.04,40114,16015,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,40114,16015,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40114,16015,ZN
C1C2CC3CC1CC(C2)(C3)N,SMILES,OpenEye OEToolkits,1.5.0,40192,16020,308
C1C2CC3CC1CC(C2)(C3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40192,16020,308
DKNWSYNQZKUICI-CHIWXEEVBH,InChIKey,InChI,1.02b,40192,16020,308
"InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-",InChI,InChI,1.02b,40192,16020,308
NC12CC3CC(C1)CC(C2)C3,SMILES,ACDLabs,10.04,40192,16020,308
NC12CC3CC(CC(C3)C1)C2,SMILES,CACTVS,3.341,40192,16020,308
NC12CC3CC(CC(C3)C1)C2,SMILES_CANONICAL,CACTVS,3.341,40192,16020,308
CC=O,SMILES,CACTVS,3.341,40227,16022,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,40227,16022,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,40227,16022,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40227,16022,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,40227,16022,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,40227,16022,ACE
O=CC,SMILES,ACDLabs,10.04,40227,16022,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,40228,16022,NH2
N,SMILES,ACDLabs,10.04,40228,16022,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,40228,16022,NH2
[NH2],SMILES,CACTVS,3.341,40228,16022,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,40228,16022,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,40228,16022,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40228,16022,NH2
CC=O,SMILES,CACTVS,3.341,40248,16023,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,40248,16023,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,40248,16023,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40248,16023,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,40248,16023,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,40248,16023,ACE
O=CC,SMILES,ACDLabs,10.04,40248,16023,ACE
"InChI=1/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1",InChI,InChI,1.01,40249,16023,HIA
N[C@@H](Cc1[nH]cnc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,40249,16023,HIA
N[CH](Cc1[nH]cnc1)C(N)=O,SMILES,CACTVS,3.341,40249,16023,HIA
O=C(N)C(N)Cc1cncn1,SMILES,ACDLabs,10.04,40249,16023,HIA
c1c([nH]cn1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,40249,16023,HIA
c1c([nH]cn1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40249,16023,HIA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,40250,16023,NH2
N,SMILES,ACDLabs,10.04,40250,16023,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,40250,16023,NH2
[NH2],SMILES,CACTVS,3.341,40250,16023,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,40250,16023,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,40250,16023,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40250,16023,NH2
[Ga+3],SMILES,ACDLabs,10.04,40271,16024,GA
[Ga+3],SMILES,CACTVS,3.341,40271,16024,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,40271,16024,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,40271,16024,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40271,16024,GA
InChI=1/Ga/q+3,InChI,InChI,1.01,40271,16024,GA
InChI=1/Zn/q+2,InChI,InChI,1.01,40291,16025,ZN
[Zn++],SMILES,CACTVS,3.341,40291,16025,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,40291,16025,ZN
[Zn+2],SMILES,ACDLabs,10.04,40291,16025,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,40291,16025,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40291,16025,ZN
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,40310,16026,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40310,16026,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,40310,16026,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,40310,16026,DAL
"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.01,40310,16026,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,40310,16026,DAL
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,40342,16028,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40342,16028,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,40342,16028,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,40342,16028,FME
"InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.01,40342,16028,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,40342,16028,FME
[Ca++],SMILES,CACTVS,3.341,40471,16034,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,40471,16034,CA
[Ca+2],SMILES,ACDLabs,10.04,40471,16034,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,40471,16034,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40471,16034,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,40471,16034,CA
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,40510,16037,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40510,16037,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,40510,16037,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,40510,16037,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,40510,16037,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,40510,16037,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,40510,16037,FMN
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,40531,16038,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40531,16038,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,40531,16038,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,40531,16038,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.01,40531,16038,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,40531,16038,TPO
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,40563,16040,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40563,16040,PCA
"InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.01,40563,16040,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,40563,16040,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,40563,16040,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,40563,16040,PCA
CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,40666,16046,HXA
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40666,16046,HXA
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,40666,16046,HXA
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O,SMILES,CACTVS,3.341,40666,16046,HXA
"InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",InChI,InChI,1.01,40666,16046,HXA
O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC,SMILES,ACDLabs,10.04,40666,16046,HXA
CCCCCCCC/C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,40682,16047,ELA
CCCCCCCC\C=C\CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40682,16047,ELA
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,40682,16047,ELA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,40682,16047,ELA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",InChI,InChI,1.03,40682,16047,ELA
O=C(O)CCCCCCC/C=C/CCCCCCCC,SMILES,ACDLabs,10.04,40682,16047,ELA
ZQPPMHVWECSIRJ-MDZDMXLPSA-N,InChIKey,InChI,1.03,40682,16047,ELA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40698,16048,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,40698,16048,OLA
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,40698,16048,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,40698,16048,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,40698,16048,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,40698,16048,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,40698,16048,OLA
CCCCC/C=C\C\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,40714,16049,EIC
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40714,16049,EIC
CCCCCC=CCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,40714,16049,EIC
CCCCCC=CCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,40714,16049,EIC
"InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",InChI,InChI,1.01,40714,16049,EIC
O=C(O)CCCCCCC\C=C/C\C=C/CCCCC,SMILES,ACDLabs,10.04,40714,16049,EIC
[Ca++],SMILES,CACTVS,3.341,40731,16050,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,40731,16050,CA
[Ca+2],SMILES,ACDLabs,10.04,40731,16050,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,40731,16050,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40731,16050,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,40731,16050,CA
CC=O,SMILES,CACTVS,3.341,40842,16056,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,40842,16056,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,40842,16056,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40842,16056,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,40842,16056,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,40842,16056,ACE
O=CC,SMILES,ACDLabs,10.04,40842,16056,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,40843,16056,NH2
N,SMILES,ACDLabs,10.04,40843,16056,NH2
[NH2],SMILES,CACTVS,3.341,40843,16056,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,40843,16056,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,40843,16056,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40843,16056,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,40843,16056,NH2
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,40902,16059,AMP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40902,16059,AMP
"InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2",InChI,InChI,1.02b,40902,16059,AMP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,40902,16059,AMP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,40902,16059,AMP
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,40902,16059,AMP
UDMBCSSLTHHNCD-WLZLVAIBDR,InChIKey,InChI,1.02b,40902,16059,AMP
InChI=1/Zn/q+2,InChI,InChI,1.02b,40986,16063,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,40986,16063,ZN
[Zn++],SMILES,CACTVS,3.341,40986,16063,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,40986,16063,ZN
[Zn+2],SMILES,ACDLabs,10.04,40986,16063,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,40986,16063,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,40986,16063,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,42137,16126,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,42137,16126,ZN
[Zn++],SMILES,CACTVS,3.341,42137,16126,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,42137,16126,ZN
[Zn+2],SMILES,ACDLabs,10.04,42137,16126,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,42137,16126,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,42137,16126,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,42154,16127,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,42154,16127,ZN
[Zn++],SMILES,CACTVS,3.341,42154,16127,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,42154,16127,ZN
[Zn+2],SMILES,ACDLabs,10.04,42154,16127,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,42154,16127,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,42154,16127,ZN
c1cn(cn1)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,42309,16138,D33
c1cn(cn1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,42309,16138,D33
"InChI=1S/C8H13N2O6P/c11-6-3-8(10-2-1-9-5-10)16-7(6)4-15-17(12,13)14/h1-2,5-8,11H,3-4H2,(H2,12,13,14)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,42309,16138,D33
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2,SMILES_CANONICAL,CACTVS,3.341,42309,16138,D33
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccnc2,SMILES,CACTVS,3.341,42309,16138,D33
O=P(O)(O)OCC2OC(n1cncc1)CC2O,SMILES,ACDLabs,10.04,42309,16138,D33
YJJFDZQLJDAGPJ-XLPZGREQSA-N,InChIKey,InChI,1.03,42309,16138,D33
[Ag+],SMILES,ACDLabs,10.04,42310,16138,AG
[Ag+],SMILES,CACTVS,3.341,42310,16138,AG
[Ag+],SMILES,OpenEye OEToolkits,1.5.0,42310,16138,AG
[Ag+],SMILES_CANONICAL,CACTVS,3.341,42310,16138,AG
[Ag+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,42310,16138,AG
FOIXSVOLVBLSDH-UHFFFAOYAQ,InChIKey,InChI,1.02b,42310,16138,AG
InChI=1/Ag/q+1,InChI,InChI,1.02b,42310,16138,AG
C(C(C(=O)O)N)[SeH],SMILES,OpenEye OEToolkits,1.7.6,42348,16140,SEC
C([C@@H](C(=O)O)N)[SeH],SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,42348,16140,SEC
"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",InChI,InChI,1.03,42348,16140,SEC
N[C@@H](C[SeH])C(O)=O,SMILES_CANONICAL,CACTVS,3.370,42348,16140,SEC
N[CH](C[SeH])C(O)=O,SMILES,CACTVS,3.370,42348,16140,SEC
O=C(O)C(N)C[SeH],SMILES,ACDLabs,12.01,42348,16140,SEC
ZKZBPNGNEQAJSX-REOHCLBHSA-N,InChIKey,InChI,1.03,42348,16140,SEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,43094,16179,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,43094,16179,CA
[Ca++],SMILES,CACTVS,3.341,43094,16179,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,43094,16179,CA
[Ca+2],SMILES,ACDLabs,10.04,43094,16179,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,43094,16179,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43094,16179,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,43115,16180,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,43115,16180,CA
[Ca++],SMILES,CACTVS,3.341,43115,16180,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,43115,16180,CA
[Ca+2],SMILES,ACDLabs,10.04,43115,16180,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,43115,16180,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43115,16180,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,43136,16181,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,43136,16181,CA
[Ca++],SMILES,CACTVS,3.341,43136,16181,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,43136,16181,CA
[Ca+2],SMILES,ACDLabs,10.04,43136,16181,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,43136,16181,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43136,16181,CA
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,43155,16182,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,43155,16182,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,43155,16182,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,43155,16182,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,43155,16182,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,43155,16182,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,43155,16182,NLW
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,SMILES,OpenEye OEToolkits,1.5.0,43343,16190,WW7
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43343,16190,WW7
IDEHCMNLNCJQST-UHFFFAOYAS,InChIKey,InChI,1.02b,43343,16190,WW7
"InChI=1/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2",InChI,InChI,1.02b,43343,16190,WW7
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES,CACTVS,3.341,43343,16190,WW7
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES_CANONICAL,CACTVS,3.341,43343,16190,WW7
O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN,SMILES,ACDLabs,10.04,43343,16190,WW7
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,43344,16190,CA
[Ca++],SMILES,CACTVS,3.341,43344,16190,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,43344,16190,CA
[Ca+2],SMILES,ACDLabs,10.04,43344,16190,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,43344,16190,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43344,16190,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,43344,16190,CA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,43363,16191,CA
[Ca++],SMILES,CACTVS,3.341,43363,16191,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,43363,16191,CA
[Ca+2],SMILES,ACDLabs,10.04,43363,16191,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,43363,16191,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43363,16191,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,43363,16191,CA
AJFWMDFTVVFMHY-LLVKDONJSA-N,InChIKey,InChI,1.03,43454,16196,SXA
CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43454,16196,SXA
CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43454,16196,SXA
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,43454,16196,SXA
CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,43454,16196,SXA
"InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1",InChI,InChI,1.03,43454,16196,SXA
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,43454,16196,SXA
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,43472,16197,SXM
CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,43472,16197,SXM
CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.352,43472,16197,SXM
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O,SMILES,CACTVS,3.352,43472,16197,SXM
"InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1",InChI,InChI,1.03,43472,16197,SXM
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(=O)O,SMILES,ACDLabs,10.04,43472,16197,SXM
RNFWAFOKCVKQGB-GFCCVEGCSA-N,InChIKey,InChI,1.03,43472,16197,SXM
CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43504,16199,PSR
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43504,16199,PSR
CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,43504,16199,PSR
CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,43504,16199,PSR
"InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m1/s1",InChI,InChI,1.03,43504,16199,PSR
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCC,SMILES,ACDLabs,10.04,43504,16199,PSR
PZIQDUSGQUZEBS-CYBMUJFWSA-N,InChIKey,InChI,1.03,43504,16199,PSR
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43548,16200,SXH
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43548,16200,SXH
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,43548,16200,SXH
CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,43548,16200,SXH
"InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1",InChI,InChI,1.03,43548,16200,SXH
KGMBPSVUBJAAEN-OAHLLOKOSA-N,InChIKey,InChI,1.03,43548,16200,SXH
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCC,SMILES,ACDLabs,10.04,43548,16200,SXH
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43566,16201,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43566,16201,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,43566,16201,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,43566,16201,SXO
"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1",InChI,InChI,1.03,43566,16201,SXO
JIQRMRIKUIPMRV-QGZVFWFLSA-N,InChIKey,InChI,1.03,43566,16201,SXO
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC,SMILES,ACDLabs,10.04,43566,16201,SXO
CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43584,16202,SXV
CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43584,16202,SXV
CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,43584,16202,SXV
CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,43584,16202,SXV
"InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1",InChI,InChI,1.03,43584,16202,SXV
JWPNZQXQFVWDIM-CYBMUJFWSA-N,InChIKey,InChI,1.03,43584,16202,SXV
O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,43584,16202,SXV
CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43602,16203,SXD
CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43602,16203,SXD
CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,43602,16203,SXD
CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,43602,16203,SXD
"InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1",InChI,InChI,1.03,43602,16203,SXD
O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,43602,16203,SXD
SGRFVRXXQNAKSR-OAHLLOKOSA-N,InChIKey,InChI,1.03,43602,16203,SXD
c1c([nH+]c[nH]1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,43619,16204,HIS
c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43619,16204,HIS
HNDVDQJCIGZPNO-KRSSEOEUDS,InChIKey,InChI,1.02b,43619,16204,HIS
"InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1/fC6H10N3O2/h8-10H/q+1",InChI,InChI,1.02b,43619,16204,HIS
N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,43619,16204,HIS
N[CH](Cc1c[nH]c[nH+]1)C(O)=O,SMILES,CACTVS,3.341,43619,16204,HIS
O=C(O)C(N)Cc1cnc[nH+]1,SMILES,ACDLabs,10.04,43619,16204,HIS
BQPIGGFYSBELGY-UHFFFAOYAU,InChIKey,InChI,1.02b,43679,16208,HG
[Hg++],SMILES,CACTVS,3.341,43679,16208,HG
[Hg++],SMILES_CANONICAL,CACTVS,3.341,43679,16208,HG
[Hg+2],SMILES,ACDLabs,10.04,43679,16208,HG
[Hg+2],SMILES,OpenEye OEToolkits,1.5.0,43679,16208,HG
[Hg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43679,16208,HG
InChI=1/Hg/q+2,InChI,InChI,1.02b,43679,16208,HG
InChI=1/Zn/q+2,InChI,InChI,1.02b,43695,16209,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,43695,16209,ZN
[Zn++],SMILES,CACTVS,3.341,43695,16209,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,43695,16209,ZN
[Zn+2],SMILES,ACDLabs,10.04,43695,16209,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,43695,16209,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43695,16209,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,43714,16210,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,43714,16210,ZN
[Zn++],SMILES,CACTVS,3.341,43714,16210,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,43714,16210,ZN
[Zn+2],SMILES,ACDLabs,10.04,43714,16210,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,43714,16210,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43714,16210,ZN
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,43715,16210,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43715,16210,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,43715,16210,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,43715,16210,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,43715,16210,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,43715,16210,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,43715,16210,M3L
InChI=1/Zn/q+2,InChI,InChI,1.02b,43779,16214,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,43779,16214,ZN
[Zn++],SMILES,CACTVS,3.341,43779,16214,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,43779,16214,ZN
[Zn+2],SMILES,ACDLabs,10.04,43779,16214,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,43779,16214,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43779,16214,ZN
ATYDIVLPRYGUHN-GXDHMYSFDW,InChIKey,InChI,1.02b,43924,16222,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43924,16222,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43924,16222,FAG
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES_CANONICAL,CACTVS,3.341,43924,16222,FAG
COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES,CACTVS,3.341,43924,16222,FAG
"InChI=1/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1/f/h29,31,39-40H,28H2",InChI,InChI,1.02b,43924,16222,FAG
O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O,SMILES,ACDLabs,10.04,43924,16222,FAG
ATYDIVLPRYGUHN-GXDHMYSFDW,InChIKey,InChI,1.02b,43946,16223,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43946,16223,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43946,16223,FAG
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES_CANONICAL,CACTVS,3.341,43946,16223,FAG
COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES,CACTVS,3.341,43946,16223,FAG
"InChI=1/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1/f/h29,31,39-40H,28H2",InChI,InChI,1.02b,43946,16223,FAG
O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O,SMILES,ACDLabs,10.04,43946,16223,FAG
C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43968,16225,CTG
CC1(C(N(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43968,16225,CTG
C[C]1(O)[CH](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,43968,16225,CTG
C[C@@]1(O)[C@H](O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,43968,16225,CTG
"InChI=1/C10H17N2O10P/c1-10(17)7(14)11-9(16)12(8(10)15)6-2-4(13)5(22-6)3-21-23(18,19)20/h4-6,8,13,15,17H,2-3H2,1H3,(H,11,14,16)(H2,18,19,20)/t4-,5+,6+,8-,10-/m0/s1/f/h11,18-19H",InChI,InChI,1.02b,43968,16225,CTG
O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,43968,16225,CTG
QWAYKDYQHLTLIL-RAUKXDPJDR,InChIKey,InChI,1.02b,43968,16225,CTG
C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,43993,16226,CTG
CC1(C(N(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,43993,16226,CTG
C[C]1(O)[CH](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,43993,16226,CTG
C[C@@]1(O)[C@H](O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,43993,16226,CTG
"InChI=1/C10H17N2O10P/c1-10(17)7(14)11-9(16)12(8(10)15)6-2-4(13)5(22-6)3-21-23(18,19)20/h4-6,8,13,15,17H,2-3H2,1H3,(H,11,14,16)(H2,18,19,20)/t4-,5+,6+,8-,10-/m0/s1/f/h11,18-19H",InChI,InChI,1.02b,43993,16226,CTG
O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,43993,16226,CTG
QWAYKDYQHLTLIL-RAUKXDPJDR,InChIKey,InChI,1.02b,43993,16226,CTG
InChI=1/Zn/q+2,InChI,InChI,1.02b,44317,16245,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,44317,16245,ZN
[Zn++],SMILES,CACTVS,3.341,44317,16245,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,44317,16245,ZN
[Zn+2],SMILES,ACDLabs,10.04,44317,16245,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,44317,16245,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44317,16245,ZN
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,44368,16248,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,44368,16248,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44368,16248,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,44368,16248,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H",InChI,InChI,1.02b,44368,16248,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,44368,16248,TPO
USRGIUJOYOXOQJ-RUFMBQDXDB,InChIKey,InChI,1.02b,44368,16248,TPO
InChI=1/Zn/q+2,InChI,InChI,1.02b,44724,16266,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,44724,16266,ZN
[Zn++],SMILES,CACTVS,3.341,44724,16266,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,44724,16266,ZN
[Zn+2],SMILES,ACDLabs,10.04,44724,16266,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,44724,16266,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44724,16266,ZN
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,44818,16270,CA
[Ca++],SMILES,CACTVS,3.341,44818,16270,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,44818,16270,CA
[Ca+2],SMILES,ACDLabs,10.04,44818,16270,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,44818,16270,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44818,16270,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,44818,16270,CA
c1ccc(cc1)COC=O,SMILES,OpenEye OEToolkits,1.5.0,44819,16270,PHQ
c1ccc(cc1)COC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44819,16270,PHQ
"InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2",InChI,InChI,1.02b,44819,16270,PHQ
O=COCc1ccccc1,SMILES,ACDLabs,10.04,44819,16270,PHQ
O=COCc1ccccc1,SMILES,CACTVS,3.341,44819,16270,PHQ
O=COCc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,44819,16270,PHQ
UYWQUFXKFGHYNT-UHFFFAOYAZ,InChIKey,InChI,1.02b,44819,16270,PHQ
CC(C(CS)N)O,SMILES,OpenEye OEToolkits,1.5.0,44820,16270,B27
C[C@H]([C@@H](CS)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44820,16270,B27
C[C@@H](O)[C@H](N)CS,SMILES_CANONICAL,CACTVS,3.341,44820,16270,B27
C[CH](O)[CH](N)CS,SMILES,CACTVS,3.341,44820,16270,B27
"InChI=1S/C4H11NOS/c1-3(6)4(5)2-7/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1",InChI,InChI,1.03,44820,16270,B27
LXDJRZZMWYIUAR-QWWZWVQMSA-N,InChIKey,InChI,1.03,44820,16270,B27
OC(C)C(N)CS,SMILES,ACDLabs,10.04,44820,16270,B27
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,44947,16276,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44947,16276,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,44947,16276,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,44947,16276,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,44947,16276,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,44947,16276,HEM
[C-]#[O+],SMILES,CACTVS,3.341,44948,16276,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,44948,16276,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,44948,16276,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44948,16276,CMO
InChI=1/CO/c1-2,InChI,InChI,1.02b,44948,16276,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,44948,16276,CMO
UGFAIRIUMAVXCW-UHFFFAOYAT,InChIKey,InChI,1.02b,44948,16276,CMO
[C-]#[O+],SMILES,CACTVS,3.341,44993,16278,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,44993,16278,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,44993,16278,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44993,16278,CMO
InChI=1/CO/c1-2,InChI,InChI,1.02b,44993,16278,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,44993,16278,CMO
UGFAIRIUMAVXCW-UHFFFAOYAT,InChIKey,InChI,1.02b,44993,16278,CMO
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,44994,16278,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44994,16278,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,44994,16278,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,44994,16278,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,44994,16278,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,44994,16278,HEM
c1c[nH+]cn1,SMILES,ACDLabs,10.04,44995,16278,IMD
c1c[nH+]c[nH]1,SMILES,OpenEye OEToolkits,1.5.0,44995,16278,IMD
c1c[nH+]c[nH]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,44995,16278,IMD
"InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1",InChI,InChI,1.02b,44995,16278,IMD
[nH]1cc[nH+]c1,SMILES,CACTVS,3.341,44995,16278,IMD
[nH]1cc[nH+]c1,SMILES_CANONICAL,CACTVS,3.341,44995,16278,IMD
RAXXELZNTBOGNW-APSIDXPICG,InChIKey,InChI,1.02b,44995,16278,IMD
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES,OpenEye OEToolkits,1.5.0,45483,16306,HEB
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,45483,16306,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.341,45483,16306,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,45483,16306,HEB
"InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,45483,16306,HEB
NEGHHAJBRZGUAY-ICENSXKYDL,InChIKey,InChI,1.02b,45483,16306,HEB
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,45514,16307,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,45514,16307,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,45514,16307,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,45514,16307,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,45514,16307,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,45514,16307,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,45514,16307,HEM
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES,OpenEye OEToolkits,1.5.0,45544,16309,JN3
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,45544,16309,JN3
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_CANONICAL,CACTVS,3.341,45544,16309,JN3
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,SMILES,CACTVS,3.341,45544,16309,JN3
"InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/f/h27H",InChI,InChI,1.02b,45544,16309,JN3
O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,SMILES,ACDLabs,10.04,45544,16309,JN3
RUDATBOHQWOJDD-ONAQWCKTDY,InChIKey,InChI,1.02b,45544,16309,JN3
InChI=1/Zn/q+2,InChI,InChI,1.02b,45731,16318,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,45731,16318,ZN
[Zn++],SMILES,CACTVS,3.341,45731,16318,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,45731,16318,ZN
[Zn+2],SMILES,ACDLabs,10.04,45731,16318,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,45731,16318,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,45731,16318,ZN
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N,SMILES,OpenEye OEToolkits,1.5.0,46028,16337,TOY
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,46028,16337,TOY
"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",InChI,InChI,1.03,46028,16337,TOY
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,46028,16337,TOY
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O)[CH](N)C[CH]1O,SMILES,CACTVS,3.341,46028,16337,TOY
NLVFBUXFDBBNBW-PBSUHMDJSA-N,InChIKey,InChI,1.03,46028,16337,TOY
O(C2C(O)C(OC1OC(CN)C(O)CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO,SMILES,ACDLabs,10.04,46028,16337,TOY
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,46105,16340,CA
[Ca++],SMILES,CACTVS,3.341,46105,16340,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,46105,16340,CA
[Ca+2],SMILES,ACDLabs,10.04,46105,16340,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,46105,16340,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,46105,16340,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,46105,16340,CA
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,46159,16343,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,46159,16343,DGL
"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H",InChI,InChI,1.02b,46159,16343,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,46159,16343,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,46159,16343,DGL
O=C(O)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,46159,16343,DGL
WHUUTDBJXJRKMK-VCKMXKKJDF,InChIKey,InChI,1.02b,46159,16343,DGL
c1c[n+](c(cc1C(=O)O)O)[O-],SMILES,OpenEye OEToolkits,1.5.0,46431,16356,INO
c1c[n+](c(cc1C(=O)O)O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,46431,16356,INO
"InChI=1/C6H5NO4/c8-5-3-4(6(9)10)1-2-7(5)11/h1-3,8H,(H,9,10)/f/h9H",InChI,InChI,1.02b,46431,16356,INO
O=C(O)c1cc[n+]([O-])c(O)c1,SMILES,ACDLabs,10.04,46431,16356,INO
OC(=O)c1cc[n+]([O-])c(O)c1,SMILES,CACTVS,3.341,46431,16356,INO
OC(=O)c1cc[n+]([O-])c(O)c1,SMILES_CANONICAL,CACTVS,3.341,46431,16356,INO
OFOAWMIVKVXKCO-BGGKNDAXCF,InChIKey,InChI,1.02b,46431,16356,INO
CC=O,SMILES,CACTVS,3.341,46661,16368,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,46661,16368,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,46661,16368,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,46661,16368,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,46661,16368,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,46661,16368,ACE
O=CC,SMILES,ACDLabs,10.04,46661,16368,ACE
InChI=1/Zn/q+2,InChI,InChI,1.02b,47357,16397,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,47357,16397,ZN
[Zn++],SMILES,CACTVS,3.341,47357,16397,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,47357,16397,ZN
[Zn+2],SMILES,ACDLabs,10.04,47357,16397,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,47357,16397,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47357,16397,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,47421,16400,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47421,16400,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H",InChI,InChI,1.02b,47421,16400,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,47421,16400,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,47421,16400,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,47421,16400,HYP
PMMYEEVYMWASQN-FJFIVYRMDE,InChIKey,InChI,1.02b,47421,16400,HYP
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,47447,16401,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47447,16401,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,47447,16401,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,47447,16401,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,47447,16401,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,47447,16401,HEM
InChI=1/Zn/q+2,InChI,InChI,1.02b,47464,16402,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,47464,16402,ZN
[Zn++],SMILES,CACTVS,3.341,47464,16402,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,47464,16402,ZN
[Zn+2],SMILES,ACDLabs,10.04,47464,16402,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,47464,16402,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47464,16402,ZN
[Cu+],SMILES,ACDLabs,10.04,47572,16408,CU1
[Cu+],SMILES,CACTVS,3.341,47572,16408,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,47572,16408,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,47572,16408,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47572,16408,CU1
InChI=1/Cu/q+1,InChI,InChI,1.02b,47572,16408,CU1
VMQMZMRVKUZKQL-UHFFFAOYAL,InChIKey,InChI,1.02b,47572,16408,CU1
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,47596,16409,GL1
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47596,16409,GL1
HXXFSFRBOHSIMQ-FPRJBGLDSA-N,InChIKey,InChI,1.03,47596,16409,GL1
"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,47596,16409,GL1
OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,47596,16409,GL1
OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,47596,16409,GL1
O=P(OC1OC(C(O)C(O)C1O)CO)(O)O,SMILES,ACDLabs,10.04,47596,16409,GL1
F[Mg-](F)F,SMILES,ACDLabs,10.04,47597,16409,MGF
F[Mg-](F)F,SMILES,CACTVS,3.341,47597,16409,MGF
F[Mg-](F)F,SMILES,OpenEye OEToolkits,1.5.0,47597,16409,MGF
F[Mg-](F)F,SMILES_CANONICAL,CACTVS,3.341,47597,16409,MGF
F[Mg-](F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47597,16409,MGF
GJOMWUHGUQLOAC-UHFFFAOYSA-K,InChIKey,InChI,1.03,47597,16409,MGF
InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3,InChI,InChI,1.03,47597,16409,MGF
InChI=1S/Mg/q+2,InChI,InChI,1.03,47598,16409,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,47598,16409,MG
[Mg++],SMILES,CACTVS,3.341,47598,16409,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,47598,16409,MG
[Mg+2],SMILES,ACDLabs,10.04,47598,16409,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,47598,16409,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47598,16409,MG
BIABMEZBCHDPBV-MPQUPPDSSA-N,InChIKey,InChI,1.03,47685,16415,LHG
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,47685,16415,LHG
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47685,16415,LHG
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,47685,16415,LHG
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC,SMILES,CACTVS,3.341,47685,16415,LHG
"InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1",InChI,InChI,1.03,47685,16415,LHG
O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,47685,16415,LHG
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,47707,16416,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47707,16416,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,47707,16416,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,47707,16416,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,47707,16416,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,47707,16416,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,47707,16416,NLE
c1cc(ccc1CC(C(=O)O)N)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,47708,16416,PPN
InChI=1/Ca/q+2,InChI,InChI,1.02b,48964,16481,CA
c1cc(ccc1C[C@@H](C(=O)O)N)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47708,16416,PPN
GTVVZTAFGPQSPC-QMMMGPOBSA-N,InChIKey,InChI,1.03,47708,16416,PPN
"InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1",InChI,InChI,1.03,47708,16416,PPN
N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,47708,16416,PPN
N[CH](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O,SMILES,CACTVS,3.341,47708,16416,PPN
[O-][N+](=O)c1ccc(cc1)CC(N)C(=O)O,SMILES,ACDLabs,10.04,47708,16416,PPN
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,47765,16419,TH3
CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@@H]([C@H]([C@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47765,16419,TH3
CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,47765,16419,TH3
CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,47765,16419,TH3
"InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+",InChI,InChI,1.03,47765,16419,TH3
JUPAQFRKPHPXLD-WUKNDPDISA-N,InChIKey,InChI,1.03,47765,16419,TH3
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,47765,16419,TH3
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3,SMILES,OpenEye OEToolkits,1.5.0,47856,16423,SB3
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47856,16423,SB3
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3,SMILES_CANONICAL,CACTVS,3.341,47856,16423,SB3
CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3,SMILES,CACTVS,3.341,47856,16423,SB3
"InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1",InChI,InChI,1.03,47856,16423,SB3
O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3,SMILES,ACDLabs,10.04,47856,16423,SB3
WQTIHJORCCUQBO-BJKOFHAPSA-N,InChIKey,InChI,1.03,47856,16423,SB3
BZQFBWGGLXLEPQ-BELXJFMLDC,InChIKey,InChI,1.02b,47917,16426,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,47917,16426,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47917,16426,SEP
"InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H",InChI,InChI,1.02b,47917,16426,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,47917,16426,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,47917,16426,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,47917,16426,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,47918,16426,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47918,16426,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,47918,16426,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,47918,16426,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H",InChI,InChI,1.02b,47918,16426,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,47918,16426,TPO
USRGIUJOYOXOQJ-RUFMBQDXDB,InChIKey,InChI,1.02b,47918,16426,TPO
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,47969,1643,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,47969,1643,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,47969,1643,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,47969,1643,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,47969,1643,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,47969,1643,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,47969,1643,LPD
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,48004,16431,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48004,16431,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,48004,16431,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,48004,16431,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,48004,16431,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,48004,16431,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,48004,16431,DAR
CP(=O)(N)O,SMILES,OpenEye OEToolkits,1.5.0,48005,16431,PPA
CP(N)(O)=O,SMILES,CACTVS,2.87,48005,16431,PPA
CP(N)(O)=O,SMILES_CANONICAL,CACTVS,2.87,48005,16431,PPA
C[P@](=O)(N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48005,16431,PPA
"InChI=1S/CH6NO2P/c1-5(2,3)4/h1H3,(H3,2,3,4)",InChI,InChI,1.03,48005,16431,PPA
XQJNSUNTLIFUSQ-UHFFFAOYSA-N,InChIKey,InChI,1.03,48005,16431,PPA
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,48155,16441,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48155,16441,ATP
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,48155,16441,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,48155,16441,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,48155,16441,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,48155,16441,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,48155,16441,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,48333,16451,ADP
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,48989,16482,CA
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48333,16451,ADP
"InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2",InChI,InChI,1.02b,48333,16451,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,48333,16451,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,48333,16451,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,48333,16451,ADP
XTWYTFMLZFPYCI-PMDNFNIXDW,InChIKey,InChI,1.02b,48333,16451,ADP
InChI=1/Mg/q+2,InChI,InChI,1.02b,48334,16451,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,48334,16451,MG
[Mg++],SMILES,CACTVS,3.341,48334,16451,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,48334,16451,MG
[Mg+2],SMILES,ACDLabs,10.04,48334,16451,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,48334,16451,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48334,16451,MG
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,48365,16453,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,48365,16453,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,48365,16453,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,48365,16453,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,48365,16453,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48365,16453,PO4
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,48365,16453,PO4
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,48388,16454,CA
[Ca++],SMILES,CACTVS,3.341,48388,16454,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,48388,16454,CA
[Ca+2],SMILES,ACDLabs,10.04,48388,16454,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,48388,16454,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48388,16454,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,48388,16454,CA
c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,48405,16455,GGP
c1c(cc(c(c1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48405,16455,GGP
"InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1",InChI,InChI,1.03,48405,16455,GGP
Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6,SMILES_CANONICAL,CACTVS,3.341,48405,16455,GGP
Oc1cc(cc(O)c1O)C(=O)OC[CH]2O[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](OC(=O)c4cc(O)c(O)c(O)c4)[CH](OC(=O)c5cc(O)c(O)c(O)c5)[CH]2OC(=O)c6cc(O)c(O)c(O)c6,SMILES,CACTVS,3.341,48405,16455,GGP
O=C(OC4OC(C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c2cc(O)c(O)c(O)c2)C4OC(=O)c3cc(O)c(O)c(O)c3)COC(=O)c5cc(O)c(O)c(O)c5)c6cc(O)c(O)c(O)c6,SMILES,ACDLabs,10.04,48405,16455,GGP
QJYNZEYHSMRWBK-CGKDMBANSA-N,InChIKey,InChI,1.03,48405,16455,GGP
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,48465,16457,CE6
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,48465,16457,CE6
"InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+/m1/s1",InChI,InChI,1.03,48465,16457,CE6
O(C3C(OC(OC2C(O)C(O)C(OC1C(O)C(O)C(O)OC1CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO,SMILES,ACDLabs,12.01,48465,16457,CE6
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,48465,16457,CE6
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O)O[CH]6CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,48465,16457,CE6
OCIBBXPLUVYKCH-FYTDUCIRSA-N,InChIKey,InChI,1.03,48465,16457,CE6
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES,OpenEye OEToolkits,1.5.0,48487,16458,CHO
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48487,16458,CHO
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_CANONICAL,CACTVS,3.341,48487,16458,CHO
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,SMILES,CACTVS,3.341,48487,16458,CHO
GHCZAUBVMUEKKP-GYPHWSFCSA-N,InChIKey,InChI,1.03,48487,16458,CHO
"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",InChI,InChI,1.03,48487,16458,CHO
O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,SMILES,ACDLabs,10.04,48487,16458,CHO
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,48528,1646,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48528,1646,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,48528,1646,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,48528,1646,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,48528,1646,HEC
[Ca++],SMILES,CACTVS,3.341,48989,16482,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,48989,16482,CA
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,48528,1646,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,48528,1646,HEC
CC=O,SMILES,CACTVS,3.341,48577,16462,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,48577,16462,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,48577,16462,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48577,16462,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,48577,16462,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,48577,16462,ACE
O=CC,SMILES,ACDLabs,10.04,48577,16462,ACE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,48617,16464,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48617,16464,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,48617,16464,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,48617,16464,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,48617,16464,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,48617,16464,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,48617,16464,ADP
InChI=1S/Mg/q+2,InChI,InChI,1.03,48618,16464,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,48618,16464,MG
[Mg++],SMILES,CACTVS,3.341,48618,16464,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,48618,16464,MG
[Mg+2],SMILES,ACDLabs,10.04,48618,16464,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,48618,16464,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48618,16464,MG
C(C(C(=O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,48619,16464,3PG
C([C@H](C(=O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48619,16464,3PG
"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",InChI,InChI,1.03,48619,16464,3PG
O[C@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,48619,16464,3PG
O[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,48619,16464,3PG
O=P(O)(O)OCC(O)C(=O)O,SMILES,ACDLabs,10.04,48619,16464,3PG
OSJPPGNTCRNQQC-UWTATZPHSA-N,InChIKey,InChI,1.03,48619,16464,3PG
F[Al-](F)(F)F,SMILES,ACDLabs,10.04,48620,16464,ALF
F[Al-](F)(F)F,SMILES,CACTVS,3.341,48620,16464,ALF
F[Al-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,48620,16464,ALF
F[Al-](F)(F)F,SMILES_CANONICAL,CACTVS,3.341,48620,16464,ALF
F[Al-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48620,16464,ALF
InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4,InChI,InChI,1.03,48620,16464,ALF
UYOMQIYKOOHAMK-UHFFFAOYSA-J,InChIKey,InChI,1.03,48620,16464,ALF
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,48637,16465,CA
[Ca++],SMILES,CACTVS,3.341,48637,16465,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,48637,16465,CA
[Ca+2],SMILES,ACDLabs,10.04,48637,16465,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,48637,16465,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48637,16465,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,48637,16465,CA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,48737,1647,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48737,1647,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,48737,1647,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,48737,1647,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,48737,1647,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,48737,1647,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,48737,1647,HEC
InChI=1/Zn/q+2,InChI,InChI,1.02b,48804,16473,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,48804,16473,ZN
[Zn++],SMILES,CACTVS,3.341,48804,16473,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,48804,16473,ZN
[Zn+2],SMILES,ACDLabs,10.04,48804,16473,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,48804,16473,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48804,16473,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,48828,16475,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,48828,16475,ZN
[Zn++],SMILES,CACTVS,3.341,48828,16475,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,48828,16475,ZN
[Zn+2],SMILES,ACDLabs,10.04,48828,16475,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,48828,16475,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48828,16475,ZN
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,48940,16480,CA
[Ca++],SMILES,CACTVS,3.341,48940,16480,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,48940,16480,CA
[Ca+2],SMILES,ACDLabs,10.04,48940,16480,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,48940,16480,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48940,16480,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,48940,16480,CA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,48964,16481,CA
[Ca++],SMILES,CACTVS,3.341,48964,16481,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,48964,16481,CA
[Ca+2],SMILES,ACDLabs,10.04,48964,16481,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,48964,16481,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48964,16481,CA
[Ca+2],SMILES,ACDLabs,10.04,48989,16482,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,48989,16482,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,48989,16482,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,48989,16482,CA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,49015,16483,CA
[Ca++],SMILES,CACTVS,3.341,49015,16483,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,49015,16483,CA
[Ca+2],SMILES,ACDLabs,10.04,49015,16483,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,49015,16483,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49015,16483,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,49015,16483,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,49063,16485,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,49063,16485,ZN
[Zn++],SMILES,CACTVS,3.341,49063,16485,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,49063,16485,ZN
[Zn+2],SMILES,ACDLabs,10.04,49063,16485,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,49063,16485,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49063,16485,ZN
CCOC(=O)CN1C(=O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O,SMILES,OpenEye OEToolkits,1.7.0,49186,16491,JZF
CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,49186,16491,JZF
CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O,SMILES_CANONICAL,CACTVS,3.352,49186,16491,JZF
CCOC(=O)CN1C(=O)CC(C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O,SMILES,CACTVS,3.352,49186,16491,JZF
"InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1",InChI,InChI,1.03,49186,16491,JZF
KWCVNASRVVSXHH-NZBPQXDJSA-N,InChIKey,InChI,1.03,49186,16491,JZF
O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)CC(=O)OCC,SMILES,ACDLabs,11.02,49186,16491,JZF
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,49211,16492,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49211,16492,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,49211,16492,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,49211,16492,FME
"InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H",InChI,InChI,1.02b,49211,16492,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,49211,16492,FME
PYUSHNKNPOHWEZ-VFDKKNNSDA,InChIKey,InChI,1.02b,49211,16492,FME
InChI=1/Zn/q+2,InChI,InChI,1.02b,49212,16492,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,49212,16492,ZN
[Zn++],SMILES,CACTVS,3.341,49212,16492,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,49212,16492,ZN
[Zn+2],SMILES,ACDLabs,10.04,49212,16492,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,49212,16492,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49212,16492,ZN
C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,49234,16493,IHS
C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49234,16493,IHS
"InChI=1/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h7,10,13,16,19,22H",InChI,InChI,1.02b,49234,16493,IHS
NBTMNFYXJYCQHQ-BHKRPHDACR,InChIKey,InChI,1.02b,49234,16493,IHS
O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O,SMILES,ACDLabs,10.04,49234,16493,IHS
O[S](=O)(=O)OC1C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C1O[S](O)(=O)=O,SMILES,CACTVS,3.341,49234,16493,IHS
O[S](=O)(=O)OC1C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C1O[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,49234,16493,IHS
"InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3",InChI,InChI,1.03,49425,16502,NTS
ZPBSAMLXSQCSOX-UHFFFAOYSA-K,InChIKey,InChI,1.03,49425,16502,NTS
[O-]S(=O)(=O)c1cc2c(cc1)c(cc(c2)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,ACDLabs,10.04,49425,16502,NTS
[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O,SMILES,CACTVS,3.341,49425,16502,NTS
[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O,SMILES_CANONICAL,CACTVS,3.341,49425,16502,NTS
c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,49425,16502,NTS
c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49425,16502,NTS
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,49495,16506,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49495,16506,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,49495,16506,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,49495,16506,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,49495,16506,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,49495,16506,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,49495,16506,PNS
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,49549,16509,CA
[Ca++],SMILES,CACTVS,3.341,49549,16509,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,49549,16509,CA
[Ca+2],SMILES,ACDLabs,10.04,49549,16509,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,49549,16509,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49549,16509,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,49549,16509,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,49582,16510,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,49582,16510,ZN
[Zn++],SMILES,CACTVS,3.341,49582,16510,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,49582,16510,ZN
[Zn+2],SMILES,ACDLabs,10.04,49582,16510,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,49582,16510,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49582,16510,ZN
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,49839,16524,SXH
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49839,16524,SXH
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,49839,16524,SXH
CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,49839,16524,SXH
"InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1",InChI,InChI,1.03,49839,16524,SXH
KGMBPSVUBJAAEN-OAHLLOKOSA-N,InChIKey,InChI,1.03,49839,16524,SXH
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCC,SMILES,ACDLabs,10.04,49839,16524,SXH
CCCCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.0,49858,16525,SYO
CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,49858,16525,SYO
CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.352,49858,16525,SYO
CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.352,49858,16525,SYO
HGGHGTHSCOIYBB-QGZVFWFLSA-N,InChIKey,InChI,1.03,49858,16525,SYO
"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m1/s1",InChI,InChI,1.03,49858,16525,SYO
O=C(NCCSCCC(=O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,11.02,49858,16525,SYO
C(CCO)CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,49877,16526,SHO
C(CCO)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49877,16526,SHO
"InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)",InChI,InChI,1.03,49877,16526,SHO
OCCCCC(O)=O,SMILES,CACTVS,3.341,49877,16526,SHO
OCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,49877,16526,SHO
O=C(O)CCCCO,SMILES,ACDLabs,10.04,49877,16526,SHO
PHOJOSOUIAQEDH-UHFFFAOYSA-N,InChIKey,InChI,1.03,49877,16526,SHO
CC1C(CC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C(C(O5)C)OCC6=C)Cl,SMILES,OpenEye OEToolkits,1.5.0,49898,16527,SOD
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4C[C@@H](Cl)[C@@H](C)[C@H]4C[C@@]2(CO[C@H]5C[C@@H]6[C@H](OCC6=C)[C@@H](C)O5)[C@]13C(O)=O,SMILES_CANONICAL,CACTVS,3.341,49898,16527,SOD
CC(C)C1=C[CH]2C[C]3(C=O)[CH]4C[CH](Cl)[CH](C)[CH]4C[C]2(CO[CH]5C[CH]6[CH](OCC6=C)[CH](C)O5)[C]13C(O)=O,SMILES,CACTVS,3.341,49898,16527,SOD
C[C@@H]1[C@@H](C[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@@H]6[C@@H]([C@H](O5)C)OCC6=C)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49898,16527,SOD
ClC6CC2C(CC3(C1C=C(C(C)C)C3(C(=O)O)C2(C=O)C1)COC5OC(C4OC/C(=C)C4C5)C)C6C,SMILES,ACDLabs,10.04,49898,16527,SOD
"InChI=1S/C29H39ClO6/c1-14(2)21-6-18-9-27(12-31)22-8-23(30)16(4)20(22)10-28(18,29(21,27)26(32)33)13-35-24-7-19-15(3)11-34-25(19)17(5)36-24/h6,12,14,16-20,22-25H,3,7-11,13H2,1-2,4-5H3,(H,32,33)/t16-,17+,18-,19-,20+,22+,23+,24+,25+,27-,28-,29-/m0/s1",InChI,InChI,1.03,49898,16527,SOD
OFLZRRPTCKISFB-SHWNUAPTSA-N,InChIKey,InChI,1.03,49898,16527,SOD
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,49917,16528,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,49917,16528,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,49917,16528,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,49917,16528,SXO
"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1",InChI,InChI,1.03,49917,16528,SXO
JIQRMRIKUIPMRV-QGZVFWFLSA-N,InChIKey,InChI,1.03,49917,16528,SXO
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC,SMILES,ACDLabs,10.04,49917,16528,SXO
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,50120,1654,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,50120,1654,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,50120,1654,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,50120,1654,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,50120,1654,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,50120,1654,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,50120,1654,NLE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,50307,1655,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,50307,1655,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,50307,1655,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,50307,1655,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,50307,1655,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,50307,1655,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,50307,1655,NLE
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,50335,16551,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,50335,16551,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,50335,16551,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,50335,16551,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,50335,16551,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,50335,16551,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,50335,16551,SEP
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,50525,16561,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,50525,16561,CA
[Ca++],SMILES,CACTVS,3.341,50525,16561,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,50525,16561,CA
[Ca+2],SMILES,ACDLabs,10.04,50525,16561,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,50525,16561,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,50525,16561,CA
AWUCVROLDVIAJX-CIMYYVHPDS,InChIKey,InChI,1.02b,50663,16566,G3P
C(C(COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,50663,16566,G3P
C([C@H](COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,50663,16566,G3P
"InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H",InChI,InChI,1.02b,50663,16566,G3P
OC[C@@H](O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,50663,16566,G3P
OC[CH](O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,50663,16566,G3P
O=P(O)(O)OCC(O)CO,SMILES,ACDLabs,10.04,50663,16566,G3P
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,50952,16579,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,50952,16579,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,50952,16579,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,50952,16579,FMN
FVTCRASFADXXNN-DDLGOASUDN,InChIKey,InChI,1.02b,50952,16579,FMN
"InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H",InChI,InChI,1.02b,50952,16579,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,50952,16579,FMN
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,51136,16584,CA
[Ca++],SMILES,CACTVS,3.341,51136,16584,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,51136,16584,CA
[Ca+2],SMILES,ACDLabs,10.04,51136,16584,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,51136,16584,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51136,16584,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,51136,16584,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,51329,16594,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,51329,16594,ZN
[Zn++],SMILES,CACTVS,3.341,51329,16594,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,51329,16594,ZN
[Zn+2],SMILES,ACDLabs,10.04,51329,16594,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,51329,16594,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51329,16594,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,51371,16596,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,51371,16596,ZN
[Zn++],SMILES,CACTVS,3.341,51371,16596,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,51371,16596,ZN
[Zn+2],SMILES,ACDLabs,10.04,51371,16596,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,51371,16596,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51371,16596,ZN
c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51432,16599,CZH
c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O,SMILES,OpenEye OEToolkits,1.5.0,51432,16599,CZH
HOSWCJDTHOAORT-SANMLTNEBP,InChIKey,InChI,1.02b,51432,16599,CZH
"InChI=1/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1",InChI,InChI,1.02b,51432,16599,CZH
O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5,SMILES,ACDLabs,10.04,51432,16599,CZH
OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O,SMILES,CACTVS,3.341,51432,16599,CZH
OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O,SMILES_CANONICAL,CACTVS,3.341,51432,16599,CZH
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N,SMILES,OpenEye OEToolkits,1.5.0,51535,16604,TOY
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51535,16604,TOY
"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",InChI,InChI,1.03,51535,16604,TOY
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,51535,16604,TOY
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O)[CH](N)C[CH]1O,SMILES,CACTVS,3.341,51535,16604,TOY
NLVFBUXFDBBNBW-PBSUHMDJSA-N,InChIKey,InChI,1.03,51535,16604,TOY
O(C2C(O)C(OC1OC(CN)C(O)CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO,SMILES,ACDLabs,10.04,51535,16604,TOY
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,51637,16609,RIO
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51637,16609,RIO
"InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1",InChI,InChI,1.03,51637,16609,RIO
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,51637,16609,RIO
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH](N)[CH](O)[CH]1O,SMILES,CACTVS,3.341,51637,16609,RIO
NSKGQURZWSPSBC-VVPCINPTSA-N,InChIKey,InChI,1.03,51637,16609,RIO
O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CO,SMILES,ACDLabs,10.04,51637,16609,RIO
C1C2CC3CC1CC(C2)(C3)N,SMILES,OpenEye OEToolkits,1.5.0,51719,16612,308
C1C2CC3CC1CC(C2)(C3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51719,16612,308
DKNWSYNQZKUICI-CHIWXEEVSA-N,InChIKey,InChI,1.03,51719,16612,308
"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-",InChI,InChI,1.03,51719,16612,308
NC12CC3CC(C1)CC(C2)C3,SMILES,ACDLabs,10.04,51719,16612,308
NC12CC3CC(CC(C3)C1)C2,SMILES,CACTVS,3.341,51719,16612,308
NC12CC3CC(CC(C3)C1)C2,SMILES_CANONICAL,CACTVS,3.341,51719,16612,308
InChI=1/Zn/q+2,InChI,InChI,1.02b,51879,16620,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,51879,16620,ZN
[Zn++],SMILES,CACTVS,3.341,51879,16620,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,51879,16620,ZN
[Zn+2],SMILES,ACDLabs,10.04,51879,16620,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,51879,16620,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51879,16620,ZN
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,51952,16624,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,51952,16624,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,51952,16624,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,51952,16624,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,51952,16624,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,51952,16624,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,51952,16624,PNS
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,52227,16639,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,52227,16639,CA
[Ca++],SMILES,CACTVS,3.341,52227,16639,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,52227,16639,CA
[Ca+2],SMILES,ACDLabs,10.04,52227,16639,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,52227,16639,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52227,16639,CA
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,52530,16654,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52530,16654,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,52530,16654,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,52530,16654,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,52530,16654,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,52530,16654,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,52530,16654,PSU
C1C(C(C(O1)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.5,52531,16654,N
C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,52531,16654,N
CYZZKTRFOOKUMT-LMVFSUKVSA-N,InChIKey,InChI,1.03,52531,16654,N
"InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,52531,16654,N
O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.385,52531,16654,N
O[CH]1CO[CH](CO[P](O)(O)=O)[CH]1O,SMILES,CACTVS,3.385,52531,16654,N
O=P(OCC1OCC(O)C1O)(O)O,SMILES,ACDLabs,10.04,52531,16654,N
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,52554,16655,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52554,16655,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,52554,16655,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,52554,16655,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,52554,16655,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,52554,16655,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,52554,16655,PSU
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,52686,16659,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52686,16659,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,52686,16659,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,52686,16659,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,52686,16659,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,52686,16659,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,52686,16659,TPO
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,52687,16659,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,52687,16659,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52687,16659,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,52687,16659,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,52687,16659,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,52687,16659,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,52687,16659,SEP
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,52791,16663,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52791,16663,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,52791,16663,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,52791,16663,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,52791,16663,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,52791,16663,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,52791,16663,DAL
CCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,52823,16665,PLM
CCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52823,16665,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,52823,16665,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,52823,16665,PLM
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",InChI,InChI,1.03,52823,16665,PLM
IPCSVZSSVZVIGE-UHFFFAOYSA-N,InChIKey,InChI,1.03,52823,16665,PLM
O=C(O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,52823,16665,PLM
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,52881,16668,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52881,16668,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,52881,16668,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,52881,16668,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,52881,16668,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,52881,16668,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,52881,16668,GDP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,52936,16671,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,52936,16671,CA
[Ca++],SMILES,CACTVS,3.341,52936,16671,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,52936,16671,CA
[Ca+2],SMILES,ACDLabs,10.04,52936,16671,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,52936,16671,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52936,16671,CA
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,52988,16674,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,52988,16674,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,52988,16674,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,52988,16674,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,52988,16674,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,52988,16674,HEM
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCNCCCCC(C(=O)O)N)C)C,SMILES,OpenEye OEToolkits,1.5.0,53063,16678,LYR
CC1=C(C(CCC1)(C)C)C=C/C(=C/C=C\C(=C\CNCCCC[C@@H](C(=O)O)N)\C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53063,16678,LYR
CC1=C(\C=C\C(C)=C\C=C/C(C)=C/CNCCCC[C@H](N)C(O)=O)C(C)(C)CCC1,SMILES_CANONICAL,CACTVS,3.341,53063,16678,LYR
CC1=C(C=CC(C)=CC=CC(C)=CCNCCCC[CH](N)C(O)=O)C(C)(C)CCC1,SMILES,CACTVS,3.341,53063,16678,LYR
FSIGCSBKSBDRLV-JSDCPDPMDO,InChIKey,InChI,1.02b,53063,16678,LYR
"InChI=1/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-18-7-6-13-24(27)25(29)30/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8-,15-14+,20-10+,21-16+/t24-/m0/s1/f/h29H",InChI,InChI,1.02b,53063,16678,LYR
O=C(O)C(N)CCCCNC/C=C(/C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,53063,16678,LYR
c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O,SMILES,OpenEye OEToolkits,1.5.0,53143,16682,EB4
c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53143,16682,EB4
"InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1",InChI,InChI,1.03,53143,16682,EB4
Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O,SMILES_CANONICAL,CACTVS,3.341,53143,16682,EB4
Oc1cccc(C(=O)N[CH]2COC(=O)[CH](COC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O,SMILES,CACTVS,3.341,53143,16682,EB4
O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O,SMILES,ACDLabs,10.04,53143,16682,EB4
SERBHKJMVBATSJ-BZSNNMDCSA-N,InChIKey,InChI,1.03,53143,16682,EB4
CKHJYUSOUQDYEN-UHFFFAOYSA-N,InChIKey,InChI,1.03,53144,16682,GA
[Ga+3],SMILES,ACDLabs,10.04,53144,16682,GA
[Ga+3],SMILES,CACTVS,3.341,53144,16682,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,53144,16682,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,53144,16682,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53144,16682,GA
InChI=1S/Ga/q+3,InChI,InChI,1.03,53144,16682,GA
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53261,16687,VAL
CC(C)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53261,16687,VAL
CC(C)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53261,16687,VAL
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,53261,16687,VAL
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,53261,16687,VAL
KZSNJWFQEVHDMF-BYPYZUCNSA-N,InChIKey,InChI,1.03,53261,16687,VAL
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,53261,16687,VAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53696,16707,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53696,16707,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53696,16707,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,53696,16707,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,53696,16707,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,53696,16707,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,53696,16707,ABA
CCC(=O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,53697,16707,2KT
CCC(=O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,53697,16707,2KT
CCC(=O)C(O)=O,SMILES,CACTVS,3.370,53697,16707,2KT
CCC(=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,53697,16707,2KT
"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",InChI,InChI,1.03,53697,16707,2KT
O=C(C(=O)O)CC,SMILES,ACDLabs,12.01,53697,16707,2KT
TYEYBOSBBBHJIV-UHFFFAOYSA-N,InChIKey,InChI,1.03,53697,16707,2KT
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53698,16707,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53698,16707,DHA
"InChI=1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H",InChI,InChI,1.02b,53698,16707,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,53698,16707,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53698,16707,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,53698,16707,DHA
UQBOJOOOTLPNST-JSWHHWTPCD,InChIKey,InChI,1.02b,53698,16707,DHA
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53699,16707,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53699,16707,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53699,16707,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,53699,16707,DBU
"InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-/f/h6H",InChI,InChI,1.02b,53699,16707,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,53699,16707,DBU
PAWSVPVNIXFKOS-HGDJGCHTDE,InChIKey,InChI,1.02b,53699,16707,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53700,16707,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53700,16707,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53700,16707,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,53700,16707,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,53700,16707,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,53700,16707,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,53700,16707,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53733,16709,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53733,16709,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53733,16709,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,53733,16709,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,53733,16709,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,53733,16709,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,53733,16709,ABA
CCC(=O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,53734,16709,2KT
CCC(=O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,53734,16709,2KT
CCC(=O)C(O)=O,SMILES,CACTVS,3.370,53734,16709,2KT
CCC(=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,53734,16709,2KT
"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",InChI,InChI,1.03,53734,16709,2KT
O=C(C(=O)O)CC,SMILES,ACDLabs,12.01,53734,16709,2KT
TYEYBOSBBBHJIV-UHFFFAOYSA-N,InChIKey,InChI,1.03,53734,16709,2KT
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53735,16709,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53735,16709,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,53735,16709,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,53735,16709,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53735,16709,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,53735,16709,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,53735,16709,DHA
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53736,16709,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53736,16709,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53736,16709,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,53736,16709,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,53736,16709,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,53736,16709,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,53736,16709,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,53737,16709,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53737,16709,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,53737,16709,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,53737,16709,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,53737,16709,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,53737,16709,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,53737,16709,DAL
InChI=1/Zn/q+2,InChI,InChI,1.02b,53966,16721,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,53966,16721,ZN
[Zn++],SMILES,CACTVS,3.341,53966,16721,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,53966,16721,ZN
[Zn+2],SMILES,ACDLabs,10.04,53966,16721,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,53966,16721,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,53966,16721,ZN
HKCRVXUAKWXBLE-UHFFFAOYAU,InChIKey,InChI,1.02b,54158,16736,TB
InChI=1/Tb/q+3,InChI,InChI,1.02b,54158,16736,TB
[Tb+3],SMILES,ACDLabs,10.04,54158,16736,TB
[Tb+3],SMILES,CACTVS,3.341,54158,16736,TB
[Tb+3],SMILES,OpenEye OEToolkits,1.5.0,54158,16736,TB
[Tb+3],SMILES_CANONICAL,CACTVS,3.341,54158,16736,TB
[Tb+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54158,16736,TB
InChI=1/Zn/q+2,InChI,InChI,1.02b,54249,16740,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,54249,16740,ZN
[Zn++],SMILES,CACTVS,3.341,54249,16740,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,54249,16740,ZN
[Zn+2],SMILES,ACDLabs,10.04,54249,16740,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,54249,16740,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54249,16740,ZN
[Cu+],SMILES,ACDLabs,10.04,54266,16741,CU1
[Cu+],SMILES,CACTVS,3.341,54266,16741,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,54266,16741,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,54266,16741,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54266,16741,CU1
InChI=1/Cu/q+1,InChI,InChI,1.02b,54266,16741,CU1
VMQMZMRVKUZKQL-UHFFFAOYAL,InChIKey,InChI,1.02b,54266,16741,CU1
InChI=1/Zn/q+2,InChI,InChI,1.02b,54318,16744,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,54318,16744,ZN
[Zn++],SMILES,CACTVS,3.341,54318,16744,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,54318,16744,ZN
[Zn+2],SMILES,ACDLabs,10.04,54318,16744,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,54318,16744,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54318,16744,ZN
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,54390,16747,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,54390,16747,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,54390,16747,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,54390,16747,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,54390,16747,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,54390,16747,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,54390,16747,NAG
c1ccc(c(c1)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,54472,16751,SAL
c1ccc(c(c1)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54472,16751,SAL
"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",InChI,InChI,1.03,54472,16751,SAL
O=C(O)c1ccccc1O,SMILES,ACDLabs,10.04,54472,16751,SAL
OC(=O)c1ccccc1O,SMILES,CACTVS,3.341,54472,16751,SAL
OC(=O)c1ccccc1O,SMILES_CANONICAL,CACTVS,3.341,54472,16751,SAL
YGSDEFSMJLZEOE-UHFFFAOYSA-N,InChIKey,InChI,1.03,54472,16751,SAL
[Cu++],SMILES,CACTVS,3.341,54582,16757,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,54582,16757,CU
[Cu+2],SMILES,ACDLabs,10.04,54582,16757,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,54582,16757,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54582,16757,CU
InChI=1/Cu/q+2,InChI,InChI,1.02b,54582,16757,CU
JPVYNHNXODAKFH-UHFFFAOYAL,InChIKey,InChI,1.02b,54582,16757,CU
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,54597,16758,CA
[Ca++],SMILES,CACTVS,3.341,54597,16758,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,54597,16758,CA
[Ca+2],SMILES,ACDLabs,10.04,54597,16758,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,54597,16758,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54597,16758,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,54597,16758,CA
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,54612,16759,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,54612,16759,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,54612,16759,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,54612,16759,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,54612,16759,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54612,16759,PO4
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,54612,16759,PO4
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,54655,16761,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54655,16761,ATP
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,54655,16761,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,54655,16761,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,54655,16761,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,54655,16761,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,54655,16761,ATP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,54710,16764,CA
[Ca++],SMILES,CACTVS,3.341,54710,16764,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,54710,16764,CA
[Ca+2],SMILES,ACDLabs,10.04,54710,16764,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,54710,16764,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54710,16764,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,54710,16764,CA
c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,54711,16764,HAL
c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54711,16764,HAL
DKQZZKSBRCTCQU-QFIPXVFZSA-N,InChIKey,InChI,1.03,54711,16764,HAL
"InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1",InChI,InChI,1.03,54711,16764,HAL
OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2,SMILES_CANONICAL,CACTVS,3.341,54711,16764,HAL
OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2,SMILES,CACTVS,3.341,54711,16764,HAL
O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2,SMILES,ACDLabs,10.04,54711,16764,HAL
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,54926,16778,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54926,16778,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,54926,16778,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,54926,16778,MLY
"InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1/f/h11H",InChI,InChI,1.02b,54926,16778,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,54926,16778,MLY
XXEWFEBMSGLYBY-MLMLSQDADZ,InChIKey,InChI,1.02b,54926,16778,MLY
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,54969,16780,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,54969,16780,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,54969,16780,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,54969,16780,FAD
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.03,54969,16780,FAD
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,54969,16780,FAD
VWWQXMAJTJZDQX-UYBVJOGSSA-N,InChIKey,InChI,1.03,54969,16780,FAD
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,55068,16784,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55068,16784,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H",InChI,InChI,1.02b,55068,16784,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,55068,16784,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,55068,16784,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,55068,16784,HYP
PMMYEEVYMWASQN-FJFIVYRMDE,InChIKey,InChI,1.02b,55068,16784,HYP
c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,55087,16785,GPR
c1ccc2c(c1)-c3ccccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55087,16785,GPR
"InChI=1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1/f/h26-27,29,33H",InChI,InChI,1.02b,55087,16785,GPR
JNNIZILNBMPOAC-PPOVSMFFDN,InChIKey,InChI,1.02b,55087,16785,GPR
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,55087,16785,GPR
N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,55087,16785,GPR
O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O,SMILES,ACDLabs,10.04,55087,16785,GPR
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,55106,16786,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55106,16786,DPN
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,55106,16786,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,55106,16786,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,55106,16786,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,55106,16786,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,55106,16786,DPN
c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,55107,16786,GPR
c1ccc2c(c1)-c3ccccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55107,16786,GPR
"InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1",InChI,InChI,1.03,55107,16786,GPR
JNNIZILNBMPOAC-MOXQZVSFSA-N,InChIKey,InChI,1.03,55107,16786,GPR
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,55107,16786,GPR
N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,55107,16786,GPR
O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O,SMILES,ACDLabs,10.04,55107,16786,GPR
InChI=1/Zn/q+2,InChI,InChI,1.02b,55351,16797,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,55351,16797,ZN
[Zn++],SMILES,CACTVS,3.341,55351,16797,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,55351,16797,ZN
[Zn+2],SMILES,ACDLabs,10.04,55351,16797,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,55351,16797,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55351,16797,ZN
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,55467,16804,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,55467,16804,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,55467,16804,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,55467,16804,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,55467,16804,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,55467,16804,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55467,16804,FES
InChI=1/Mg/q+2,InChI,InChI,1.02b,55551,16807,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,55551,16807,MG
[Mg++],SMILES,CACTVS,3.341,55551,16807,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,55551,16807,MG
[Mg+2],SMILES,ACDLabs,10.04,55551,16807,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,55551,16807,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55551,16807,MG
InChI=1/Zn/q+2,InChI,InChI,1.02b,55685,16812,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,55685,16812,ZN
[Zn++],SMILES,CACTVS,3.341,55685,16812,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,55685,16812,ZN
[Zn+2],SMILES,ACDLabs,10.04,55685,16812,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,55685,16812,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55685,16812,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,55727,16814,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,55727,16814,ZN
[Zn++],SMILES,CACTVS,3.341,55727,16814,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,55727,16814,ZN
[Zn+2],SMILES,ACDLabs,10.04,55727,16814,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,55727,16814,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55727,16814,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,55747,16815,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,55747,16815,ZN
[Zn++],SMILES,CACTVS,3.341,55747,16815,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,55747,16815,ZN
[Zn+2],SMILES,ACDLabs,10.04,55747,16815,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,55747,16815,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55747,16815,ZN
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,55894,16822,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55894,16822,NAP
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,55894,16822,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,55894,16822,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,55894,16822,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,55894,16822,NAP
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC,SMILES,OpenEye OEToolkits,1.5.0,55895,16822,N22
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,55895,16822,N22
CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC,SMILES,CACTVS,3.341,55895,16822,N22
CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC,SMILES_CANONICAL,CACTVS,3.341,55895,16822,N22
"InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)",InChI,InChI,1.03,55895,16822,N22
n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC,SMILES,ACDLabs,10.04,55895,16822,N22
NNFDQABYXZBKRK-UHFFFAOYSA-N,InChIKey,InChI,1.03,55895,16822,N22
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,56123,16841,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56123,16841,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,56123,16841,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.341,56123,16841,NAG
"InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H",InChI,InChI,1.02b,56123,16841,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,10.04,56123,16841,NAG
OVRNDRQMDRJTHS-HEEJIFACDV,InChIKey,InChI,1.02b,56123,16841,NAG
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,56145,16842,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,56145,16842,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,56145,16842,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56145,16842,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,56145,16842,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,56145,16842,HEM
InChI=1/Ni/q+2,InChI,InChI,1.02b,56259,16849,NI
[Ni++],SMILES,CACTVS,3.341,56259,16849,NI
[Ni++],SMILES_CANONICAL,CACTVS,3.341,56259,16849,NI
[Ni+2],SMILES,ACDLabs,10.04,56259,16849,NI
[Ni+2],SMILES,OpenEye OEToolkits,1.5.0,56259,16849,NI
[Ni+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56259,16849,NI
VEQPNABPJHWNSG-UHFFFAOYAL,InChIKey,InChI,1.02b,56259,16849,NI
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,56325,16852,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,56325,16852,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,56325,16852,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,56325,16852,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,56325,16852,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,56325,16852,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56325,16852,FOL
CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,56349,16853,DPC
CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56349,16853,DPC
CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,56349,16853,DPC
CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,56349,16853,DPC
"InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1",InChI,InChI,1.03,56349,16853,DPC
O=C(O)C=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2,SMILES,ACDLabs,10.04,56349,16853,DPC
ZNRGSYNQOLEMKF-CGTJXYLNSA-N,InChIKey,InChI,1.03,56349,16853,DPC
InChI=1/Zn/q+2,InChI,InChI,1.02b,56417,16858,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,56417,16858,ZN
[Zn++],SMILES,CACTVS,3.341,56417,16858,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,56417,16858,ZN
[Zn+2],SMILES,ACDLabs,10.04,56417,16858,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,56417,16858,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56417,16858,ZN
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,56418,16858,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56418,16858,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,56418,16858,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,56418,16858,ALY
DTERQYGMUDWYAZ-NMAXEMPDDH,InChIKey,InChI,1.02b,56418,16858,ALY
"InChI=1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H",InChI,InChI,1.02b,56418,16858,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,56418,16858,ALY
InChI=1/Zn/q+2,InChI,InChI,1.02b,56447,16859,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,56447,16859,ZN
[Zn++],SMILES,CACTVS,3.341,56447,16859,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,56447,16859,ZN
[Zn+2],SMILES,ACDLabs,10.04,56447,16859,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,56447,16859,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56447,16859,ZN
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,56448,16859,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56448,16859,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,56448,16859,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,56448,16859,ALY
DTERQYGMUDWYAZ-NMAXEMPDDH,InChIKey,InChI,1.02b,56448,16859,ALY
"InChI=1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H",InChI,InChI,1.02b,56448,16859,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,56448,16859,ALY
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,56476,16860,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56476,16860,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,56476,16860,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,56476,16860,PNS
"InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1/f/h12-13,17-18H",InChI,InChI,1.02b,56476,16860,PNS
JDMUPRLRUUMCTL-YARAGCJNDB,InChIKey,InChI,1.02b,56476,16860,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,56476,16860,PNS
InChI=1/Zn/q+2,InChI,InChI,1.02b,56531,16861,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,56531,16861,ZN
[Zn++],SMILES,CACTVS,3.341,56531,16861,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,56531,16861,ZN
[Zn+2],SMILES,ACDLabs,10.04,56531,16861,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,56531,16861,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56531,16861,ZN
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,56532,16861,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56532,16861,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,56532,16861,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,56532,16861,ALY
DTERQYGMUDWYAZ-NMAXEMPDDH,InChIKey,InChI,1.02b,56532,16861,ALY
"InChI=1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H",InChI,InChI,1.02b,56532,16861,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,56532,16861,ALY
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,56560,16862,CA
[Ca++],SMILES,CACTVS,3.341,56560,16862,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,56560,16862,CA
[Ca+2],SMILES,ACDLabs,10.04,56560,16862,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,56560,16862,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56560,16862,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,56560,16862,CA
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,56616,16865,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56616,16865,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,56616,16865,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,56616,16865,SAC
"InChI=1/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1/f/h6,9H",InChI,InChI,1.02b,56616,16865,SAC
JJIHLJJYMXLCOY-XYXLJBGFDO,InChIKey,InChI,1.02b,56616,16865,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,56616,16865,SAC
InChI=1/Zn/q+2,InChI,InChI,1.02b,56617,16865,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,56617,16865,ZN
[Zn++],SMILES,CACTVS,3.341,56617,16865,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,56617,16865,ZN
[Zn+2],SMILES,ACDLabs,10.04,56617,16865,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,56617,16865,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56617,16865,ZN
CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,56618,16865,ACS
C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,56618,16865,ACS
C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56618,16865,ACS
C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O,SMILES,CACTVS,3.341,56618,16865,ACS
"InChI=1/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1/f/h15,19,21H",InChI,InChI,1.02b,56618,16865,ACS
O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O)N)C1S)C,SMILES,ACDLabs,10.04,56618,16865,ACS
UFLVUEXXBDLOEJ-VVWVYQHWDD,InChIKey,InChI,1.02b,56618,16865,ACS
InChI=1/Zn/q+2,InChI,InChI,1.02b,56748,16872,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,56748,16872,ZN
[Zn++],SMILES,CACTVS,3.341,56748,16872,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,56748,16872,ZN
[Zn+2],SMILES,ACDLabs,10.04,56748,16872,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,56748,16872,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56748,16872,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,56862,16878,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,56862,16878,ZN
[Zn++],SMILES,CACTVS,3.341,56862,16878,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,56862,16878,ZN
[Zn+2],SMILES,ACDLabs,10.04,56862,16878,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,56862,16878,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,56862,16878,ZN
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,57053,16888,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57053,16888,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,57053,16888,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,57053,16888,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,57053,16888,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,57053,16888,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,57053,16888,MYR
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,57072,16889,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57072,16889,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,57072,16889,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,57072,16889,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,57072,16889,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,57072,16889,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,57072,16889,MYR
CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC,SMILES,OpenEye OEToolkits,1.5.0,57073,16889,PBU
CCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57073,16889,PBU
CCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC,SMILES_CANONICAL,CACTVS,3.341,57073,16889,PBU
CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC,SMILES,CACTVS,3.341,57073,16889,PBU
DHAFWWKSHUBGAH-BXJBXBQISA-N,InChIKey,InChI,1.03,57073,16889,PBU
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC,SMILES_CANONICAL,CACTVS,3.341,57898,16933,RAP
"InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-15-12(20)13(21)16(34-37(23,24)25)17(14(15)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13+,14+,15-,16-,17-/m1/s1",InChI,InChI,1.03,57073,16889,PBU
O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O,SMILES,ACDLabs,10.04,57073,16889,PBU
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,57110,16891,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57110,16891,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,57110,16891,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,57110,16891,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,57110,16891,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,57110,16891,HEM
CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC,SMILES,OpenEye OEToolkits,1.5.0,57157,16894,IMY
CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57157,16894,IMY
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5,SMILES_CANONICAL,CACTVS,3.341,57157,16894,IMY
COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5,SMILES,CACTVS,3.341,57157,16894,IMY
"InChI=1/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1",InChI,InChI,1.02b,57157,16894,IMY
O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5,SMILES,ACDLabs,10.04,57157,16894,IMY
ZXIPEZDMQNYFOO-WUFINQPMBW,InChIKey,InChI,1.02b,57157,16894,IMY
"InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",InChI,InChI,1.03,57561,16916,ACP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,57561,16916,ACP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,57561,16916,ACP
O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,57561,16916,ACP
UFZTZBNSLXELAL-IOSLPCCCSA-N,InChIKey,InChI,1.03,57561,16916,ACP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,57561,16916,ACP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57561,16916,ACP
InChI=1/Mg/q+2,InChI,InChI,1.02b,57562,16916,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,57562,16916,MG
[Mg++],SMILES,CACTVS,3.341,57562,16916,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,57562,16916,MG
[Mg+2],SMILES,ACDLabs,10.04,57562,16916,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,57562,16916,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57562,16916,MG
InChI=1/Mg/q+2,InChI,InChI,1.02b,57602,16918,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,57602,16918,MG
[Mg++],SMILES,CACTVS,3.341,57602,16918,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,57602,16918,MG
[Mg+2],SMILES,ACDLabs,10.04,57602,16918,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,57602,16918,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57602,16918,MG
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,57802,16929,CA
[Ca++],SMILES,CACTVS,3.341,57802,16929,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,57802,16929,CA
[Ca+2],SMILES,ACDLabs,10.04,57802,16929,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,57802,16929,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57802,16929,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,57802,16929,CA
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,SMILES,OpenEye OEToolkits,1.5.0,57850,16931,RAP
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57850,16931,RAP
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC,SMILES_CANONICAL,CACTVS,3.341,57850,16931,RAP
CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC,SMILES,CACTVS,3.341,57850,16931,RAP
"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",InChI,InChI,1.03,57850,16931,RAP
O=C2C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C,SMILES,ACDLabs,10.04,57850,16931,RAP
QFJCIRLUMZQUOT-HPLJOQBZSA-N,InChIKey,InChI,1.03,57850,16931,RAP
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,SMILES,OpenEye OEToolkits,1.5.0,57898,16933,RAP
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57898,16933,RAP
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,58807,1698,PCA
CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC,SMILES,CACTVS,3.341,57898,16933,RAP
"InChI=1/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",InChI,InChI,1.02b,57898,16933,RAP
O=C2C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C,SMILES,ACDLabs,10.04,57898,16933,RAP
QFJCIRLUMZQUOT-HPLJOQBZBU,InChIKey,InChI,1.02b,57898,16933,RAP
CCC(C)[C-](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O,SMILES,OpenEye OEToolkits,1.5.0,57977,16936,THY
CC[C@H](C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57977,16936,THY
CC[C@H](C)[C-](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N,SMILES_CANONICAL,CACTVS,3.341,57977,16936,THY
CC[CH](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N,SMILES,CACTVS,3.341,57977,16936,THY
"InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/t10-/m0/s1",InChI,InChI,1.03,57977,16936,THY
MZVVOGXJVCPANP-JTQLQIEISA-N,InChIKey,InChI,1.03,57977,16936,THY
O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)CC)[n+](c1C)Cc2cnc(nc2N)C,SMILES,ACDLabs,10.04,57977,16936,THY
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,57978,16936,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,57978,16936,5CM
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,57978,16936,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57978,16936,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,57978,16936,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,57978,16936,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,57978,16936,5CM
InChI=1S/Mn/q+2,InChI,InChI,1.03,57979,16936,MN
[Mn++],SMILES,CACTVS,3.341,57979,16936,MN
[Mn++],SMILES_CANONICAL,CACTVS,3.341,57979,16936,MN
[Mn+2],SMILES,ACDLabs,10.04,57979,16936,MN
[Mn+2],SMILES,OpenEye OEToolkits,1.5.0,57979,16936,MN
[Mn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,57979,16936,MN
WAEMQWOKJMHJLA-UHFFFAOYSA-N,InChIKey,InChI,1.03,57979,16936,MN
FKNQFGJONOIPTF-UHFFFAOYAZ,InChIKey,InChI,1.02b,58040,16940,NA
InChI=1/Na/q+1,InChI,InChI,1.02b,58040,16940,NA
[Na+],SMILES,ACDLabs,10.04,58040,16940,NA
[Na+],SMILES,CACTVS,3.341,58040,16940,NA
[Na+],SMILES,OpenEye OEToolkits,1.5.0,58040,16940,NA
[Na+],SMILES_CANONICAL,CACTVS,3.341,58040,16940,NA
[Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58040,16940,NA
C(C(=O)CCl)Cl,SMILES,OpenEye OEToolkits,1.5.0,58041,16940,CHM
C(C(=O)CCl)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58041,16940,CHM
ClCC(=O)CCl,SMILES,CACTVS,2.87,58041,16940,CHM
ClCC(=O)CCl,SMILES_CANONICAL,CACTVS,2.87,58041,16940,CHM
InChI=1/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2,INCHI,InChi,1,58041,16940,CHM
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,58060,16941,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,58060,16941,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,58060,16941,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,58060,16941,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,58060,16941,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,58060,16941,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,58060,16941,DPR
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,58350,16955,CA
[Ca++],SMILES,CACTVS,3.341,58350,16955,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,58350,16955,CA
[Ca+2],SMILES,ACDLabs,10.04,58350,16955,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,58350,16955,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58350,16955,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,58350,16955,CA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,58366,16956,CA
[Ca++],SMILES,CACTVS,3.341,58366,16956,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,58366,16956,CA
[Ca+2],SMILES,ACDLabs,10.04,58366,16956,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,58366,16956,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58366,16956,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,58366,16956,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,58416,16958,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,58416,16958,ZN
[Zn++],SMILES,CACTVS,3.341,58416,16958,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,58416,16958,ZN
[Zn+2],SMILES,ACDLabs,10.04,58416,16958,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,58416,16958,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58416,16958,ZN
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,58682,1697,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58682,1697,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,58682,1697,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,58682,1697,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,58682,1697,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,58682,1697,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,58682,1697,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,58807,1698,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58807,1698,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,58807,1698,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,58807,1698,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,58807,1698,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,58807,1698,PCA
InChI=1/Zn/q+2,InChI,InChI,1.02b,58873,16983,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,58873,16983,ZN
[Zn++],SMILES,CACTVS,3.341,58873,16983,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,58873,16983,ZN
[Zn+2],SMILES,ACDLabs,10.04,58873,16983,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,58873,16983,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58873,16983,ZN
C(C(C(C(C(C=O)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,58889,16984,AOS
C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58889,16984,AOS
GZCGUPFRVQAUEE-BGPJRJDNSA-N,InChIKey,InChI,1.03,58889,16984,AOS
"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1",InChI,InChI,1.03,58889,16984,AOS
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O,SMILES_CANONICAL,CACTVS,3.341,58889,16984,AOS
OC[CH](O)[CH](O)[CH](O)[CH](O)C=O,SMILES,CACTVS,3.341,58889,16984,AOS
O=CC(O)C(O)C(O)C(O)CO,SMILES,ACDLabs,10.04,58889,16984,AOS
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,58971,1699,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,58971,1699,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,58971,1699,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,58971,1699,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,58971,1699,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,58971,1699,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,58971,1699,PCA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,59033,16994,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,59033,16994,CA
[Ca++],SMILES,CACTVS,3.341,59033,16994,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,59033,16994,CA
[Ca+2],SMILES,ACDLabs,10.04,59033,16994,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,59033,16994,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,59033,16994,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,59693,17023,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,59693,17023,ZN
[Zn++],SMILES,CACTVS,3.341,59693,17023,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,59693,17023,ZN
[Zn+2],SMILES,ACDLabs,10.04,59693,17023,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,59693,17023,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,59693,17023,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,59715,17024,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,59715,17024,ZN
[Zn++],SMILES,CACTVS,3.341,59715,17024,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,59715,17024,ZN
[Zn+2],SMILES,ACDLabs,10.04,59715,17024,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,59715,17024,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,59715,17024,ZN
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60138,17040,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60138,17040,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60138,17040,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,60138,17040,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,60138,17040,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,60138,17040,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,60138,17040,ALY
InChI=1/H3N/h1H3,InChI,InChI,1.02b,60139,17040,NH2
N,SMILES,ACDLabs,10.04,60139,17040,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,60139,17040,NH2
[NH2],SMILES,CACTVS,3.341,60139,17040,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,60139,17040,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,60139,17040,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60139,17040,NH2
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60160,17041,TRP
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60160,17041,TRP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",InChI,InChI,1.03,60160,17041,TRP
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60160,17041,TRP
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,60160,17041,TRP
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,60160,17041,TRP
QIVBCDIJIAJPQS-VIFPVBQESA-N,InChIKey,InChI,1.03,60160,17041,TRP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60249,17046,TRP
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60249,17046,TRP
"InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H",InChI,InChI,1.02b,60249,17046,TRP
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60249,17046,TRP
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,60249,17046,TRP
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,60249,17046,TRP
QIVBCDIJIAJPQS-FKOBDKTLDJ,InChIKey,InChI,1.02b,60249,17046,TRP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60275,17047,TRP
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60275,17047,TRP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",InChI,InChI,1.03,60275,17047,TRP
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60275,17047,TRP
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,60275,17047,TRP
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,60275,17047,TRP
QIVBCDIJIAJPQS-VIFPVBQESA-N,InChIKey,InChI,1.03,60275,17047,TRP
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,60345,17052,CTO
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60844,17078,MG
C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,60845,17078,H2U
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60345,17052,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,60345,17052,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,60345,17052,CTO
"InChI=1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1/f/h25-27H",InChI,InChI,1.02b,60345,17052,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,60345,17052,CTO
WZZVUHWLNMNWLW-IRGKDUGGDK,InChIKey,InChI,1.02b,60345,17052,CTO
COc1cc(cc(c1O)OC)\C=C\C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60382,17054,SXX
COc1cc(cc(c1O)OC)C=CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,60382,17054,SXX
COc1cc(\C=C\C(O)=O)cc(OC)c1O,SMILES_CANONICAL,CACTVS,3.341,60382,17054,SXX
COc1cc(C=CC(O)=O)cc(OC)c1O,SMILES,CACTVS,3.341,60382,17054,SXX
"InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H",InChI,InChI,1.02b,60382,17054,SXX
O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1,SMILES,ACDLabs,10.04,60382,17054,SXX
PCMORTLOPMLEFB-VENOTMPWDC,InChIKey,InChI,1.02b,60382,17054,SXX
BCQZXOMGPXTTIC-SFOWXEAEBL,InChIKey,InChI,1.02b,60414,17056,HLT
BrC(Cl)C(F)(F)F,SMILES,ACDLabs,10.04,60414,17056,HLT
C(C(F)(F)F)(Cl)Br,SMILES,OpenEye OEToolkits,1.5.0,60414,17056,HLT
[C@@H](C(F)(F)F)(Cl)Br,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60414,17056,HLT
FC(F)(F)[C@H](Cl)Br,SMILES_CANONICAL,CACTVS,3.341,60414,17056,HLT
FC(F)(F)[CH](Cl)Br,SMILES,CACTVS,3.341,60414,17056,HLT
"InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",InChI,InChI,1.02b,60414,17056,HLT
CCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,60430,17057,PLM
CCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60430,17057,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,60430,17057,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,60430,17057,PLM
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",InChI,InChI,1.03,60430,17057,PLM
IPCSVZSSVZVIGE-UHFFFAOYSA-N,InChIKey,InChI,1.03,60430,17057,PLM
O=C(O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,60430,17057,PLM
[C-]#N,SMILES,ACDLabs,10.04,60431,17057,CYN
[C-]#N,SMILES,CACTVS,3.341,60431,17057,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,60431,17057,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,60431,17057,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60431,17057,CYN
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,60431,17057,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,60431,17057,CYN
[Ce+3],SMILES,ACDLabs,10.04,60446,17058,CE
[Ce+3],SMILES,CACTVS,3.341,60446,17058,CE
[Ce+3],SMILES,OpenEye OEToolkits,1.5.0,60446,17058,CE
[Ce+3],SMILES_CANONICAL,CACTVS,3.341,60446,17058,CE
[Ce+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60446,17058,CE
InChI=1/Ce/q+3,InChI,InChI,1.02b,60446,17058,CE
XQTIWNLDFPPCIU-UHFFFAOYAD,InChIKey,InChI,1.02b,60446,17058,CE
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,60508,17061,CA
[Ca++],SMILES,CACTVS,3.341,60508,17061,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,60508,17061,CA
[Ca+2],SMILES,ACDLabs,10.04,60508,17061,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,60508,17061,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60508,17061,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,60508,17061,CA
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=O)\C)\C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60564,17064,RET
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,SMILES,OpenEye OEToolkits,1.5.0,60564,17064,RET
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.341,60564,17064,RET
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.341,60564,17064,RET
"InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.02b,60564,17064,RET
NCYCYZXNIZJOKI-OVSJKPMPBO,InChIKey,InChI,1.02b,60564,17064,RET
O=C\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,60564,17064,RET
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60704,17071,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60704,17071,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60704,17071,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,60704,17071,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,60704,17071,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,60704,17071,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,60704,17071,M3L
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60730,17072,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60730,17072,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60730,17072,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,60730,17072,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,60730,17072,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,60730,17072,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,60730,17072,M3L
InChI=1/Mg/q+2,InChI,InChI,1.02b,60844,17078,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,60844,17078,MG
[Mg++],SMILES,CACTVS,3.341,60844,17078,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,60844,17078,MG
[Mg+2],SMILES,ACDLabs,10.04,60844,17078,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,60844,17078,MG
C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60845,17078,H2U
"InChI=1/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H",InChI,InChI,1.02b,60845,17078,H2U
NBWDKGJHOHJBRJ-UUVCVCPKDX,InChIKey,InChI,1.02b,60845,17078,H2U
O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,60845,17078,H2U
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,60845,17078,H2U
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O,SMILES,CACTVS,3.341,60845,17078,H2U
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,60846,17078,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60846,17078,PSU
"InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1/f/h10-11,16-17H",InChI,InChI,1.02b,60846,17078,PSU
MOBMOJGXNHLLIR-UVPJAHCXDR,InChIKey,InChI,1.02b,60846,17078,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,60846,17078,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,60846,17078,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,60846,17078,PSU
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,60847,17078,5MU
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O,SMILES,CACTVS,3.341,60847,17078,5MU
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,60847,17078,5MU
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60847,17078,5MU
IGWHDMPTQKSDTL-KNTCMURSDW,InChIKey,InChI,1.02b,60847,17078,5MU
"InChI=1/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1/f/h11,17-18H",InChI,InChI,1.02b,60847,17078,5MU
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,60847,17078,5MU
COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,60848,17078,OMG
CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60848,17078,OMG
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N,SMILES_CANONICAL,CACTVS,3.341,60848,17078,OMG
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N,SMILES,CACTVS,3.341,60848,17078,OMG
"InChI=1/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1/f/h15,19-20H,12H2",InChI,InChI,1.02b,60848,17078,OMG
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O,SMILES,ACDLabs,10.04,60848,17078,OMG
YPMKZCOIEXUDSS-ORGNPFGZDV,InChIKey,InChI,1.02b,60848,17078,OMG
CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)N,SMILES_CANONICAL,CACTVS,3.341,60849,17078,1MG
CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)N,SMILES,CACTVS,3.341,60849,17078,1MG
CN1C(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N=C1N,SMILES,OpenEye OEToolkits,1.5.0,60849,17078,1MG
CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C1N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60849,17078,1MG
"InChI=1/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h20-21H,12H2",InChI,InChI,1.02b,60849,17078,1MG
O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3O)COP(=O)(O)O,SMILES,ACDLabs,10.04,60849,17078,1MG
RQNAZTAAOUHEIL-JRLCYHPRDY,InChIKey,InChI,1.02b,60849,17078,1MG
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,60867,17079,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60867,17079,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60867,17079,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,60867,17079,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,60867,17079,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,60867,17079,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,60867,17079,M3L
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,60893,17080,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,60893,17080,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,60893,17080,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,60893,17080,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,60893,17080,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,60893,17080,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,60893,17080,PTR
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,61055,17088,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61055,17088,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,61055,17088,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,61055,17088,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,61055,17088,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,61055,17088,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,61055,17088,PSU
[Cd++],SMILES,CACTVS,3.341,61129,17091,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,61129,17091,CD
[Cd+2],SMILES,ACDLabs,10.04,61129,17091,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,61129,17091,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61129,17091,CD
InChI=1/Cd/q+2,InChI,InChI,1.02b,61129,17091,CD
WLZRMCYVCSSEQC-UHFFFAOYAH,InChIKey,InChI,1.02b,61129,17091,CD
C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,61171,17093,TSA
C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61171,17093,TSA
"InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1",InChI,InChI,1.03,61171,17093,TSA
KRZHNRULRHECRF-JQCUSGDOSA-N,InChIKey,InChI,1.03,61171,17093,TSA
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,61171,17093,TSA
O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,61171,17093,TSA
O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2,SMILES,ACDLabs,10.04,61171,17093,TSA
c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61191,17094,BRN
c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N,SMILES,OpenEye OEToolkits,1.5.0,61191,17094,BRN
"InChI=1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/f/h15,17,19H,16,18H2/b15-13+,17-14?,21-20+",InChI,InChI,1.02b,61191,17094,BRN
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1,SMILES,CACTVS,3.341,61191,17094,BRN
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1,SMILES_CANONICAL,CACTVS,3.341,61191,17094,BRN
N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2,SMILES,ACDLabs,10.04,61191,17094,BRN
XNYZHCFCZNMTFY-GDKXZILXDK,InChIKey,InChI,1.02b,61191,17094,BRN
c1c[nH+]cn1,SMILES,ACDLabs,10.04,61246,17097,IMD
c1c[nH+]c[nH]1,SMILES,OpenEye OEToolkits,1.5.0,61246,17097,IMD
c1c[nH+]c[nH]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61246,17097,IMD
"InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1",InChI,InChI,1.02b,61246,17097,IMD
[nH]1cc[nH+]c1,SMILES,CACTVS,3.341,61246,17097,IMD
[nH]1cc[nH+]c1,SMILES_CANONICAL,CACTVS,3.341,61246,17097,IMD
RAXXELZNTBOGNW-APSIDXPICG,InChIKey,InChI,1.02b,61246,17097,IMD
Cc1[nH]ccn1,SMILES,CACTVS,3.341,61247,17097,2MZ
Cc1[nH]ccn1,SMILES,OpenEye OEToolkits,1.5.0,61247,17097,2MZ
Cc1[nH]ccn1,SMILES_CANONICAL,CACTVS,3.341,61247,17097,2MZ
Cc1[nH]ccn1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61247,17097,2MZ
"InChI=1/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H",InChI,InChI,1.02b,61247,17097,2MZ
LXBGSDVWAMZHDD-JSWHHWTPCT,InChIKey,InChI,1.02b,61247,17097,2MZ
n1ccnc1C,SMILES,ACDLabs,10.04,61247,17097,2MZ
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,61263,17098,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61263,17098,ATP
"InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23H,11H2",InChI,InChI,1.02b,61263,17098,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,61263,17098,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,61263,17098,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,61263,17098,ATP
ZKHQWZAMYRWXGA-FJYXAIENDD,InChIKey,InChI,1.02b,61263,17098,ATP
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,61280,17099,EDT
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61280,17099,EDT
"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",InChI,InChI,1.03,61280,17099,EDT
KCXVZYZYPLLWCC-UHFFFAOYSA-N,InChIKey,InChI,1.03,61280,17099,EDT
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,SMILES,CACTVS,3.341,61280,17099,EDT
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,61280,17099,EDT
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,SMILES,ACDLabs,10.04,61280,17099,EDT
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,61323,17100,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61323,17100,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,61323,17100,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,61323,17100,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,61323,17100,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,61323,17100,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,61323,17100,PTR
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,61338,17101,CTO
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61338,17101,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,61338,17101,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,61338,17101,CTO
"InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1",InChI,InChI,1.03,61338,17101,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,61338,17101,CTO
WZZVUHWLNMNWLW-VFCSDQTKSA-N,InChIKey,InChI,1.03,61338,17101,CTO
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,61356,17102,CA
[Ca++],SMILES,CACTVS,3.341,61356,17102,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,61356,17102,CA
[Ca+2],SMILES,ACDLabs,10.04,61356,17102,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,61356,17102,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61356,17102,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,61356,17102,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,61376,17103,CA
[Ca++],SMILES,CACTVS,3.341,61376,17103,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,61376,17103,CA
[Ca+2],SMILES,ACDLabs,10.04,61376,17103,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,61376,17103,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61376,17103,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,61376,17103,CA
c1c(c2c([nH]1)N=C(NC2=O)N)CN,SMILES,OpenEye OEToolkits,1.5.0,61431,17106,PRF
c1c(c2c([nH]1)N=C(NC2=O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61431,17106,PRF
"InChI=1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/f/h10,12H,9H2",InChI,InChI,1.02b,61431,17106,PRF
MEYMBLGOKYDGLZ-NKUVXRGSCK,InChIKey,InChI,1.02b,61431,17106,PRF
NCc1c[nH]c2N=C(N)NC(=O)c12,SMILES,CACTVS,3.341,61431,17106,PRF
NCc1c[nH]c2N=C(N)NC(=O)c12,SMILES_CANONICAL,CACTVS,3.341,61431,17106,PRF
O=C1c2c(cnc2N=C(N1)N)CN,SMILES,ACDLabs,10.04,61431,17106,PRF
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,61457,17107,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61457,17107,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,61457,17107,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,61457,17107,DAL
"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H",InChI,InChI,1.02b,61457,17107,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,61457,17107,DAL
QNAYBMKLOCPYGJ-FIXCMCSDDI,InChIKey,InChI,1.02b,61457,17107,DAL
InChI=1/Zn/q+2,InChI,InChI,1.02b,61541,17112,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,61541,17112,ZN
[Zn++],SMILES,CACTVS,3.341,61541,17112,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,61541,17112,ZN
[Zn+2],SMILES,ACDLabs,10.04,61541,17112,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,61541,17112,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61541,17112,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,61560,17113,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,61560,17113,ZN
[Zn++],SMILES,CACTVS,3.341,61560,17113,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,61560,17113,ZN
[Zn+2],SMILES,ACDLabs,10.04,61560,17113,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,61560,17113,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61560,17113,ZN
C1CCN(CC1)C(=O)C(CCN)N,SMILES,OpenEye OEToolkits,1.7.0,61610,17116,OPY
C1CCN(CC1)C(=O)[C@H](CCN)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,61610,17116,OPY
"InChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1",InChI,InChI,1.03,61610,17116,OPY
NCC[C@H](N)C(=O)N1CCCCC1,SMILES_CANONICAL,CACTVS,3.370,61610,17116,OPY
NCC[CH](N)C(=O)N1CCCCC1,SMILES,CACTVS,3.370,61610,17116,OPY
O=C(N1CCCCC1)C(N)CCN,SMILES,ACDLabs,12.01,61610,17116,OPY
RKBKYSFKXFKBBM-QMMMGPOBSA-N,InChIKey,InChI,1.03,61610,17116,OPY
InChI=1S/Zn/q+2,InChI,InChI,1.03,61627,17118,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,61627,17118,ZN
[Zn++],SMILES,CACTVS,3.341,61627,17118,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,61627,17118,ZN
[Zn+2],SMILES,ACDLabs,10.04,61627,17118,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,61627,17118,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61627,17118,ZN
c1c[nH+]cn1C,SMILES,ACDLabs,10.04,61674,17120,1MZ
Cn1cc[nH+]c1,SMILES,CACTVS,3.341,61674,17120,1MZ
Cn1cc[nH+]c1,SMILES,OpenEye OEToolkits,1.5.0,61674,17120,1MZ
Cn1cc[nH+]c1,SMILES_CANONICAL,CACTVS,3.341,61674,17120,1MZ
Cn1cc[nH+]c1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61674,17120,1MZ
"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1",InChI,InChI,1.03,61674,17120,1MZ
MCTWTZJPVLRJOU-UHFFFAOYSA-O,InChIKey,InChI,1.03,61674,17120,1MZ
INPQIVHQSQUEAJ-GTNTULIADJ,InChIKey,InChI,1.02b,61706,17122,FTR
"InChI=1/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1/f/h15H",InChI,InChI,1.02b,61706,17122,FTR
N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,61706,17122,FTR
N[CH](Cc1c[nH]c2ccc(F)cc12)C(O)=O,SMILES,CACTVS,3.341,61706,17122,FTR
O=C(O)C(N)Cc2c1cc(F)ccc1nc2,SMILES,ACDLabs,10.04,61706,17122,FTR
c1cc2c(cc1F)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,61706,17122,FTR
c1cc2c(cc1F)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61706,17122,FTR
AWUCVROLDVIAJX-GSVOUGTGSA-N,InChIKey,InChI,1.03,61707,17122,G3P
C(C(COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.0,61707,17122,G3P
C([C@H](COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,61707,17122,G3P
"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1",InChI,InChI,1.03,61707,17122,G3P
O=P(OCC(O)CO)(O)O,SMILES,ACDLabs,12.01,61707,17122,G3P
OC[C@@H](O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.370,61707,17122,G3P
OC[CH](O)CO[P](O)(O)=O,SMILES,CACTVS,3.370,61707,17122,G3P
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,61728,17123,CA
[Ca++],SMILES,CACTVS,3.341,61728,17123,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,61728,17123,CA
[Ca+2],SMILES,ACDLabs,10.04,61728,17123,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,61728,17123,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61728,17123,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,61728,17123,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,61893,17130,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,61893,17130,ZN
[Zn++],SMILES,CACTVS,3.341,61893,17130,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,61893,17130,ZN
[Zn+2],SMILES,ACDLabs,10.04,61893,17130,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,61893,17130,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61893,17130,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,61953,17133,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,61953,17133,ZN
[Zn++],SMILES,CACTVS,3.341,61953,17133,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,61953,17133,ZN
[Zn+2],SMILES,ACDLabs,10.04,61953,17133,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,61953,17133,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,61953,17133,ZN
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,62113,17144,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62113,17144,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,62113,17144,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,62113,17144,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,62113,17144,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,62113,17144,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,62151,17146,HEM
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62151,17146,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,62151,17146,HEM
CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,62151,17146,HEM
"InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,62151,17146,HEM
KABFMIBPWCXCRK-OSEZOLLWDJ,InChIKey,InChI,1.02b,62151,17146,HEM
CC(c1cc(nc2c1C=CCC2O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,62308,17153,QUA
C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62308,17153,QUA
C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62308,17153,QUA
C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O,SMILES,CACTVS,3.341,62308,17153,QUA
FCGZNXGKWUHBKD-WKEGUHRASA-N,InChIKey,InChI,1.03,62308,17153,QUA
"InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1",InChI,InChI,1.03,62308,17153,QUA
O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O,SMILES,ACDLabs,10.04,62308,17153,QUA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62309,17153,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62309,17153,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,62309,17153,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,62309,17153,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62309,17153,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,62309,17153,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,62309,17153,DHA
C(=C(\C(=O)O)/N)/S,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,62310,17153,BB9
C(=C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.6.1,62310,17153,BB9
"InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-",InChI,InChI,1.03,62310,17153,BB9
N\C(=C/S)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,62310,17153,BB9
NC(=CS)C(O)=O,SMILES,CACTVS,3.352,62310,17153,BB9
O=C(O)/C(N)=C/S,SMILES,ACDLabs,10.04,62310,17153,BB9
SJJZZRKMMDXVIJ-UPHRSURJSA-N,InChIKey,InChI,1.03,62310,17153,BB9
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62311,17153,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62311,17153,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62311,17153,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,62311,17153,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,62311,17153,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,62311,17153,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,62311,17153,DBU
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,62312,17153,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62312,17153,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,62312,17153,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62312,17153,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,62312,17153,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,62312,17153,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,62312,17153,DCY
CC(C(C)(C(C(=O)O)N)O)O,SMILES,OpenEye OEToolkits,1.7.0,62313,17153,TS9
C[C@H]([C@](C)([C@@H](C(=O)O)N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62313,17153,TS9
C[C@@H](O)[C@@](C)(O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62313,17153,TS9
C[CH](O)[C](C)(O)[CH](N)C(O)=O,SMILES,CACTVS,3.370,62313,17153,TS9
"InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1",InChI,InChI,1.03,62313,17153,TS9
O=C(O)C(N)C(O)(C)C(O)C,SMILES,ACDLabs,12.01,62313,17153,TS9
QYQDTSNOBSCUAW-ZMIZWQJLSA-N,InChIKey,InChI,1.03,62313,17153,TS9
C(C(=N)C(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,62314,17153,MH6
[H]/N=C(\CO)/C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62314,17153,MH6
"InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+",InChI,InChI,1.03,62314,17153,MH6
MUHXUPVPXJXCGV-DUXPYHPUSA-N,InChIKey,InChI,1.03,62314,17153,MH6
OCC(=N)C(O)=O,SMILES,CACTVS,3.370,62314,17153,MH6
OCC(=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62314,17153,MH6
O=C(O)C(=[N@H])CO,SMILES,ACDLabs,12.01,62314,17153,MH6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,62315,17153,NH2
N,SMILES,ACDLabs,10.04,62315,17153,NH2
[NH2],SMILES,CACTVS,3.341,62315,17153,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,62315,17153,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,62315,17153,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62315,17153,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,62315,17153,NH2
CC(c1cc(nc2c1C=CCC2O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,62333,17154,QUA
C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62333,17154,QUA
C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62333,17154,QUA
C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O,SMILES,CACTVS,3.341,62333,17154,QUA
FCGZNXGKWUHBKD-WKEGUHRASA-N,InChIKey,InChI,1.03,62333,17154,QUA
"InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1",InChI,InChI,1.03,62333,17154,QUA
O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O,SMILES,ACDLabs,10.04,62333,17154,QUA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62334,17154,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62334,17154,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,62334,17154,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,62334,17154,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62334,17154,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,62334,17154,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,62334,17154,DHA
C(=C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.6.1,62335,17154,BB9
C(=C(\C(=O)O)/N)/S,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,62335,17154,BB9
"InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-",InChI,InChI,1.03,62335,17154,BB9
NC(=CS)C(O)=O,SMILES,CACTVS,3.352,62335,17154,BB9
N\C(=C/S)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,62335,17154,BB9
O=C(O)/C(N)=C/S,SMILES,ACDLabs,10.04,62335,17154,BB9
SJJZZRKMMDXVIJ-UPHRSURJSA-N,InChIKey,InChI,1.03,62335,17154,BB9
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62336,17154,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,62336,17154,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62336,17154,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62336,17154,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,62336,17154,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,62336,17154,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,62336,17154,DBU
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,62337,17154,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62337,17154,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,62337,17154,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62337,17154,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,62337,17154,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,62337,17154,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,62337,17154,DCY
CC(C(C)(C(C(=O)O)N)O)O,SMILES,OpenEye OEToolkits,1.7.0,62338,17154,TS9
C[C@@H](O)[C@@](C)(O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62338,17154,TS9
C[C@H]([C@](C)([C@@H](C(=O)O)N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62338,17154,TS9
C[CH](O)[C](C)(O)[CH](N)C(O)=O,SMILES,CACTVS,3.370,62338,17154,TS9
"InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1",InChI,InChI,1.03,62338,17154,TS9
O=C(O)C(N)C(O)(C)C(O)C,SMILES,ACDLabs,12.01,62338,17154,TS9
QYQDTSNOBSCUAW-ZMIZWQJLSA-N,InChIKey,InChI,1.03,62338,17154,TS9
C(C(=N)C(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,62339,17154,MH6
"InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+",InChI,InChI,1.03,62339,17154,MH6
MUHXUPVPXJXCGV-DUXPYHPUSA-N,InChIKey,InChI,1.03,62339,17154,MH6
O=C(O)C(=[N@H])CO,SMILES,ACDLabs,12.01,62339,17154,MH6
OCC(=N)C(O)=O,SMILES,CACTVS,3.370,62339,17154,MH6
OCC(=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62339,17154,MH6
[H]/N=C(\CO)/C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62339,17154,MH6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,62340,17154,NH2
N,SMILES,ACDLabs,10.04,62340,17154,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,62340,17154,NH2
[NH2],SMILES,CACTVS,3.341,62340,17154,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,62340,17154,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,62340,17154,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62340,17154,NH2
CC(c1cc(nc2c1C=CCC2O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,62358,17155,QUA
C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62358,17155,QUA
C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62358,17155,QUA
C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O,SMILES,CACTVS,3.341,62358,17155,QUA
FCGZNXGKWUHBKD-WKEGUHRASA-N,InChIKey,InChI,1.03,62358,17155,QUA
"InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1",InChI,InChI,1.03,62358,17155,QUA
O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O,SMILES,ACDLabs,10.04,62358,17155,QUA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62359,17155,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62359,17155,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,62359,17155,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,62359,17155,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62359,17155,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,62359,17155,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,62359,17155,DHA
C(=C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.6.1,62360,17155,BB9
C(=C(\C(=O)O)/N)/S,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,62360,17155,BB9
"InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-",InChI,InChI,1.03,62360,17155,BB9
NC(=CS)C(O)=O,SMILES,CACTVS,3.352,62360,17155,BB9
N\C(=C/S)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,62360,17155,BB9
O=C(O)/C(N)=C/S,SMILES,ACDLabs,10.04,62360,17155,BB9
SJJZZRKMMDXVIJ-UPHRSURJSA-N,InChIKey,InChI,1.03,62360,17155,BB9
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62361,17155,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,62361,17155,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62361,17155,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62361,17155,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,62361,17155,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,62361,17155,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,62361,17155,DBU
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,62362,17155,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62362,17155,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,62362,17155,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62362,17155,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,62362,17155,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,62362,17155,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,62362,17155,DCY
CC(C(C)(C(C(=O)O)N)O)O,SMILES,OpenEye OEToolkits,1.7.0,62363,17155,TS9
C[C@@H](O)[C@@](C)(O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62363,17155,TS9
C[C@H]([C@](C)([C@@H](C(=O)O)N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62363,17155,TS9
C[CH](O)[C](C)(O)[CH](N)C(O)=O,SMILES,CACTVS,3.370,62363,17155,TS9
"InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1",InChI,InChI,1.03,62363,17155,TS9
O=C(O)C(N)C(O)(C)C(O)C,SMILES,ACDLabs,12.01,62363,17155,TS9
QYQDTSNOBSCUAW-ZMIZWQJLSA-N,InChIKey,InChI,1.03,62363,17155,TS9
C(C(=N)C(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,62364,17155,MH6
"InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+",InChI,InChI,1.03,62364,17155,MH6
MUHXUPVPXJXCGV-DUXPYHPUSA-N,InChIKey,InChI,1.03,62364,17155,MH6
O=C(O)C(=[N@H])CO,SMILES,ACDLabs,12.01,62364,17155,MH6
OCC(=N)C(O)=O,SMILES,CACTVS,3.370,62364,17155,MH6
OCC(=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62364,17155,MH6
[H]/N=C(\CO)/C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62364,17155,MH6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,62365,17155,NH2
N,SMILES,ACDLabs,10.04,62365,17155,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,62365,17155,NH2
[NH2],SMILES,CACTVS,3.341,62365,17155,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,62365,17155,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,62365,17155,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62365,17155,NH2
CC(c1cc(nc2c1C=CCC2O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,62383,17156,QUA
C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62383,17156,QUA
C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62383,17156,QUA
C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O,SMILES,CACTVS,3.341,62383,17156,QUA
FCGZNXGKWUHBKD-WKEGUHRASA-N,InChIKey,InChI,1.03,62383,17156,QUA
"InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1",InChI,InChI,1.03,62383,17156,QUA
O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O,SMILES,ACDLabs,10.04,62383,17156,QUA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62384,17156,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62384,17156,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,62384,17156,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,62384,17156,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62384,17156,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,62384,17156,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,62384,17156,DHA
C(=C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.6.1,62385,17156,BB9
C(=C(\C(=O)O)/N)/S,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,62385,17156,BB9
"InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-",InChI,InChI,1.03,62385,17156,BB9
NC(=CS)C(O)=O,SMILES,CACTVS,3.352,62385,17156,BB9
N\C(=C/S)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,62385,17156,BB9
O=C(O)/C(N)=C/S,SMILES,ACDLabs,10.04,62385,17156,BB9
SJJZZRKMMDXVIJ-UPHRSURJSA-N,InChIKey,InChI,1.03,62385,17156,BB9
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62386,17156,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,62386,17156,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62386,17156,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62386,17156,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,62386,17156,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,62386,17156,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,62386,17156,DBU
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,62387,17156,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62387,17156,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,62387,17156,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62387,17156,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,62387,17156,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,62387,17156,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,62387,17156,DCY
CC(C(C)(C(C(=O)O)N)O)O,SMILES,OpenEye OEToolkits,1.7.0,62388,17156,TS9
C[C@@H](O)[C@@](C)(O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62388,17156,TS9
C[C@H]([C@](C)([C@@H](C(=O)O)N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62388,17156,TS9
C[CH](O)[C](C)(O)[CH](N)C(O)=O,SMILES,CACTVS,3.370,62388,17156,TS9
"InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1",InChI,InChI,1.03,62388,17156,TS9
O=C(O)C(N)C(O)(C)C(O)C,SMILES,ACDLabs,12.01,62388,17156,TS9
QYQDTSNOBSCUAW-ZMIZWQJLSA-N,InChIKey,InChI,1.03,62388,17156,TS9
C(C(=N)C(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,62389,17156,MH6
"InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+",InChI,InChI,1.03,62389,17156,MH6
MUHXUPVPXJXCGV-DUXPYHPUSA-N,InChIKey,InChI,1.03,62389,17156,MH6
O=C(O)C(=[N@H])CO,SMILES,ACDLabs,12.01,62389,17156,MH6
OCC(=N)C(O)=O,SMILES,CACTVS,3.370,62389,17156,MH6
OCC(=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,62389,17156,MH6
[H]/N=C(\CO)/C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,62389,17156,MH6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,62390,17156,NH2
N,SMILES,ACDLabs,10.04,62390,17156,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,62390,17156,NH2
[NH2],SMILES,CACTVS,3.341,62390,17156,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,62390,17156,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,62390,17156,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62390,17156,NH2
InChI=1/Zn/q+2,InChI,InChI,1.02b,62409,17157,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,62409,17157,ZN
[Zn++],SMILES,CACTVS,3.341,62409,17157,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,62409,17157,ZN
[Zn+2],SMILES,ACDLabs,10.04,62409,17157,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,62409,17157,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62409,17157,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,62428,17158,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,62428,17158,ZN
[Zn++],SMILES,CACTVS,3.341,62428,17158,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,62428,17158,ZN
[Zn+2],SMILES,ACDLabs,10.04,62428,17158,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,62428,17158,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62428,17158,ZN
c1cc(ccc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)O,SMILES,OpenEye OEToolkits,1.7.2,62506,17162,GYC
c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,62506,17162,GYC
"InChI=1S/C14H15N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-5,10,18,22H,6-7,15H2,(H,19,20)/b11-5-/t10-/m0/s1",InChI,InChI,1.03,62506,17162,GYC
N[C@@H](CS)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES_CANONICAL,CACTVS,3.370,62506,17162,GYC
N[CH](CS)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES,CACTVS,3.370,62506,17162,GYC
O=C1C(\N=C(N1CC(=O)O)C(N)CS)=C\c2ccc(O)cc2,SMILES,ACDLabs,12.01,62506,17162,GYC
YINRVYIMXSNUJH-QIMWGGGBSA-N,InChIKey,InChI,1.03,62506,17162,GYC
c1cc(ccc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)O,SMILES,OpenEye OEToolkits,1.7.5,62522,17163,GYC
c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,62522,17163,GYC
"InChI=1S/C14H15N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-5,10,18,22H,6-7,15H2,(H,19,20)/b11-5-/t10-/m0/s1",InChI,InChI,1.03,62522,17163,GYC
N[C@@H](CS)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES_CANONICAL,CACTVS,3.385,62522,17163,GYC
N[CH](CS)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES,CACTVS,3.385,62522,17163,GYC
O=C1C(\N=C(N1CC(=O)O)C(N)CS)=C\c2ccc(O)cc2,SMILES,ACDLabs,12.01,62522,17163,GYC
YINRVYIMXSNUJH-QIMWGGGBSA-N,InChIKey,InChI,1.03,62522,17163,GYC
CN1C(=O)N(C)c2nc[nH]c2C1=O,SMILES,CACTVS,3.341,62870,17180,TEP
CN1C(=O)N(C)c2nc[nH]c2C1=O,SMILES_CANONICAL,CACTVS,3.341,62870,17180,TEP
CN1c2c([nH]cn2)C(=O)N(C1=O)C,SMILES,OpenEye OEToolkits,1.5.0,62870,17180,TEP
CN1c2c([nH]cn2)C(=O)N(C1=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62870,17180,TEP
"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",InChI,InChI,1.03,62870,17180,TEP
O=C2N(c1ncnc1C(=O)N2C)C,SMILES,ACDLabs,10.04,62870,17180,TEP
ZFXYFBGIUFBOJW-UHFFFAOYSA-N,InChIKey,InChI,1.03,62870,17180,TEP
C1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,62906,17182,ARA
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62906,17182,ARA
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1",InChI,InChI,1.03,62906,17182,ARA
OC1C(O)COC(O)C1O,SMILES,ACDLabs,10.04,62906,17182,ARA
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,62906,17182,ARA
O[CH]1CO[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,62906,17182,ARA
SRBFZHDQGSBBOR-QMKXCQHVSA-N,InChIKey,InChI,1.03,62906,17182,ARA
InChI=1S/Mg/q+2,InChI,InChI,1.03,62922,17183,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,62922,17183,MG
[Mg++],SMILES,CACTVS,3.341,62922,17183,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,62922,17183,MG
[Mg+2],SMILES,ACDLabs,10.04,62922,17183,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,62922,17183,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62922,17183,MG
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,62923,17183,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62923,17183,GNP
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,62923,17183,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,62923,17183,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,62923,17183,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,62923,17183,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,62923,17183,GNP
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,62938,17184,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62938,17184,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,62938,17184,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,62938,17184,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,62938,17184,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,62938,17184,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,62938,17184,LAT
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,62956,17185,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62956,17185,DPN
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,62956,17185,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,62956,17185,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,62956,17185,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,62956,17185,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,62956,17185,DPN
[Cu++],SMILES,CACTVS,3.341,62973,17186,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,62973,17186,CU
[Cu+2],SMILES,ACDLabs,10.04,62973,17186,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,62973,17186,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,62973,17186,CU
InChI=1/Cu/q+2,InChI,InChI,1.02b,62973,17186,CU
JPVYNHNXODAKFH-UHFFFAOYAL,InChIKey,InChI,1.02b,62973,17186,CU
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,63049,1719,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63049,1719,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,63049,1719,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,63049,1719,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,63049,1719,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,63049,1719,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,63049,1719,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,63050,1719,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63050,1719,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,63050,1719,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,63050,1719,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,63050,1719,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,63050,1719,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,63050,1719,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,63247,1720,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63247,1720,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,63247,1720,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,63247,1720,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,63247,1720,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,63247,1720,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,63247,1720,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,63248,1720,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63248,1720,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,63248,1720,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,63248,1720,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,63248,1720,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,63248,1720,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,63248,1720,M3L
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,63263,17200,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63263,17200,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,63263,17200,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,63263,17200,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,63263,17200,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,63263,17200,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,63263,17200,M3L
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,63432,17208,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63432,17208,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,63432,17208,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,63432,17208,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,63432,17208,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,63432,17208,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,63432,17208,ADP
InChI=1S/Mg/q+2,InChI,InChI,1.03,63433,17208,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,63433,17208,MG
[Mg++],SMILES,CACTVS,3.341,63433,17208,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,63433,17208,MG
[Mg+2],SMILES,ACDLabs,10.04,63433,17208,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,63433,17208,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63433,17208,MG
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,63434,17208,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,63434,17208,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,63434,17208,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,63434,17208,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,63434,17208,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63434,17208,PO4
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,63434,17208,PO4
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,63478,17210,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63478,17210,ATP
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,63478,17210,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,63478,17210,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,63478,17210,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,63478,17210,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,63478,17210,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)S)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,63479,17210,AGS
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)S)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63479,17210,AGS
"InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,63479,17210,AGS
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(S)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,63479,17210,AGS
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,63479,17210,AGS
NLTUCYMLOPLUHL-KQYNXXCUSA-N,InChIKey,InChI,1.03,63479,17210,AGS
O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,63479,17210,AGS
InChI=1S/Mg/q+2,InChI,InChI,1.03,63480,17210,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,63480,17210,MG
[Mg++],SMILES,CACTVS,3.341,63480,17210,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,63480,17210,MG
[Mg+2],SMILES,ACDLabs,10.04,63480,17210,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,63480,17210,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63480,17210,MG
CC1=CN([C@H]2C[C@H](O)[C@@H](CN)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,63602,17217,5AT
CC1=CN([CH]2C[CH](O)[CH](CN)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,63602,17217,5AT
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN)O,SMILES,OpenEye OEToolkits,1.5.0,63602,17217,5AT
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63602,17217,5AT
"InChI=1/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1/f/h12H",InChI,InChI,1.02b,63602,17217,5AT
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN,SMILES,ACDLabs,10.04,63602,17217,5AT
PYWLBQPICCQJFF-XTRDCWLADQ,InChIKey,InChI,1.02b,63602,17217,5AT
C(CC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,63619,17218,SIN
C(CC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,63619,17218,SIN
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",InChI,InChI,1.03,63619,17218,SIN
KDYFGRWQOYBRFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,63619,17218,SIN
O=C(O)CCC(=O)O,SMILES,ACDLabs,12.01,63619,17218,SIN
OC(=O)CCC(O)=O,SMILES,CACTVS,3.370,63619,17218,SIN
OC(=O)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,63619,17218,SIN
c1cc(ccc1N)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.7.0,63620,17218,NIT
c1cc(ccc1N)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,63620,17218,NIT
"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",InChI,InChI,1.03,63620,17218,NIT
Nc1ccc(cc1)[N+]([O-])=O,SMILES,CACTVS,3.370,63620,17218,NIT
Nc1ccc(cc1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.370,63620,17218,NIT
O=[N+]([O-])c1ccc(N)cc1,SMILES,ACDLabs,12.01,63620,17218,NIT
TYMLOMAKGOJONV-UHFFFAOYSA-N,InChIKey,InChI,1.03,63620,17218,NIT
CC(C(C(C(C=O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,63636,17219,RNS
C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63636,17219,RNS
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O,SMILES_CANONICAL,CACTVS,3.341,63636,17219,RNS
C[CH](O)[CH](O)[CH](O)[CH](O)C=O,SMILES,CACTVS,3.341,63636,17219,RNS
"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1",InChI,InChI,1.03,63636,17219,RNS
O=CC(O)C(O)C(O)C(O)C,SMILES,ACDLabs,10.04,63636,17219,RNS
PNNNRSAQSRJVSB-BXKVDMCESA-N,InChIKey,InChI,1.03,63636,17219,RNS
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,63664,17220,GCH
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63664,17220,GCH
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,63664,17220,GCH
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,63664,17220,GCH
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",InChI,InChI,1.03,63664,17220,GCH
O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,63664,17220,GCH
RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,InChI,1.03,63664,17220,GCH
c1cc(c(cc1CC(C(=O)O)N)F)O,SMILES,OpenEye OEToolkits,1.5.0,63693,17222,YOF
c1cc(c(cc1C[C@@H](C(=O)O)N)F)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63693,17222,YOF
Fc1cc(ccc1O)CC(C(=O)O)N,SMILES,ACDLabs,10.04,63693,17222,YOF
"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",InChI,InChI,1.03,63693,17222,YOF
N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,63693,17222,YOF
N[CH](Cc1ccc(O)c(F)c1)C(O)=O,SMILES,CACTVS,3.341,63693,17222,YOF
VIIAUOZUUGXERI-ZETCQYMHSA-N,InChIKey,InChI,1.03,63693,17222,YOF
[Fe+3],SMILES,ACDLabs,10.04,63767,17226,FE
[Fe+3],SMILES,CACTVS,3.341,63767,17226,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,63767,17226,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,63767,17226,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63767,17226,FE
InChI=1/Fe/q+3,InChI,InChI,1.02b,63767,17226,FE
VTLYFUHAOXGGBS-UHFFFAOYAK,InChIKey,InChI,1.02b,63767,17226,FE
[C-]#N,SMILES,ACDLabs,10.04,63768,17226,CYN
[C-]#N,SMILES,CACTVS,3.341,63768,17226,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,63768,17226,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,63768,17226,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63768,17226,CYN
InChI=1/CN/c1-2/q-1,InChI,InChI,1.02b,63768,17226,CYN
XFXPMWWXUTWYJX-UHFFFAOYAF,InChIKey,InChI,1.02b,63768,17226,CYN
InChI=1/Zn/q+2,InChI,InChI,1.02b,63822,17228,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,63822,17228,ZN
[Zn++],SMILES,CACTVS,3.341,63822,17228,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,63822,17228,ZN
[Zn+2],SMILES,ACDLabs,10.04,63822,17228,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,63822,17228,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63822,17228,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,63841,17229,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,63841,17229,ZN
[Zn++],SMILES,CACTVS,3.341,63841,17229,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,63841,17229,ZN
[Zn+2],SMILES,ACDLabs,10.04,63841,17229,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,63841,17229,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63841,17229,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,63886,17232,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,63886,17232,ZN
[Zn++],SMILES,CACTVS,3.341,63886,17232,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,63886,17232,ZN
[Zn+2],SMILES,ACDLabs,10.04,63886,17232,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,63886,17232,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63886,17232,ZN
[Fe+3],SMILES,ACDLabs,10.04,63965,17236,FE
[Fe+3],SMILES,CACTVS,3.341,63965,17236,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,63965,17236,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,63965,17236,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63965,17236,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,63965,17236,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,63965,17236,FE
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,63966,17236,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,63966,17236,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,63966,17236,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,63966,17236,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,63966,17236,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,63966,17236,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,63966,17236,HEC
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,64117,17243,CA
[Ca++],SMILES,CACTVS,3.341,64117,17243,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,64117,17243,CA
[Ca+2],SMILES,ACDLabs,10.04,64117,17243,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,64117,17243,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64117,17243,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,64117,17243,CA
CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,OpenEye OEToolkits,1.5.0,64118,17243,EGC
CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64118,17243,EGC
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,SMILES,CACTVS,3.341,64118,17243,EGC
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,SMILES_CANONICAL,CACTVS,3.341,64118,17243,EGC
"InChI=1/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3",InChI,InChI,1.02b,64118,17243,EGC
O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,ACDLabs,10.04,64118,17243,EGC
VJYAJQFKKLYARJ-UHFFFAOYAM,InChIKey,InChI,1.02b,64118,17243,EGC
InChI=1/Zn/q+2,InChI,InChI,1.02b,64135,17244,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,64135,17244,ZN
[Zn++],SMILES,CACTVS,3.341,64135,17244,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,64135,17244,ZN
[Zn+2],SMILES,ACDLabs,10.04,64135,17244,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,64135,17244,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64135,17244,ZN
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,64220,17249,CA
[Ca++],SMILES,CACTVS,3.341,64220,17249,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,64220,17249,CA
[Ca+2],SMILES,ACDLabs,10.04,64220,17249,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,64220,17249,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64220,17249,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,64220,17249,CA
CC(=O)NCSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,64283,17252,CY1
CC(=O)NCSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64283,17252,CY1
CC(=O)NCSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,64283,17252,CY1
CC(=O)NCSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,64283,17252,CY1
"InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1",InChI,InChI,1.03,64283,17252,CY1
O=C(NCSCC(C(=O)O)N)C,SMILES,ACDLabs,10.04,64283,17252,CY1
QFQYGJMNIDGZSG-YFKPBYRVSA-N,InChIKey,InChI,1.03,64283,17252,CY1
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,64464,17262,CA
[Ca++],SMILES,CACTVS,3.341,64464,17262,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,64464,17262,CA
[Ca+2],SMILES,ACDLabs,10.04,64464,17262,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,64464,17262,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64464,17262,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,64464,17262,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,64540,17265,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,64540,17265,ZN
[Zn++],SMILES,CACTVS,3.341,64540,17265,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,64540,17265,ZN
[Zn+2],SMILES,ACDLabs,10.04,64540,17265,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,64540,17265,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64540,17265,ZN
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,64641,17270,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64641,17270,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,64641,17270,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,64641,17270,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,64641,17270,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,64641,17270,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,64641,17270,ALY
C1=C(NC(=O)N=C1)N,SMILES,OpenEye OEToolkits,1.5.0,64703,17273,CYT
C1=C(NC(=O)N=C1)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64703,17273,CYT
"InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h7H,5H2",InChI,InChI,1.02b,64703,17273,CYT
NC1=CC=NC(=O)N1,SMILES,CACTVS,3.341,64703,17273,CYT
NC1=CC=NC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,64703,17273,CYT
O=C1N=CC=C(N)N1,SMILES,ACDLabs,10.04,64703,17273,CYT
OPTASPLRGRRNAP-PTAWIYCUCW,InChIKey,InChI,1.02b,64703,17273,CYT
InChI=1/Zn/q+2,InChI,InChI,1.02b,64961,17285,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,64961,17285,ZN
[Zn++],SMILES,CACTVS,3.341,64961,17285,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,64961,17285,ZN
[Zn+2],SMILES,ACDLabs,10.04,64961,17285,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,64961,17285,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,64961,17285,ZN
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,65032,17289,CA
[Ca++],SMILES,CACTVS,3.341,65032,17289,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,65032,17289,CA
[Ca+2],SMILES,ACDLabs,10.04,65032,17289,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,65032,17289,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65032,17289,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,65032,17289,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,65129,17293,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,65129,17293,ZN
[Zn++],SMILES,CACTVS,3.341,65129,17293,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,65129,17293,ZN
[Zn+2],SMILES,ACDLabs,10.04,65129,17293,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,65129,17293,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65129,17293,ZN
[Cd++],SMILES,CACTVS,3.341,65150,17294,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,65150,17294,CD
[Cd+2],SMILES,ACDLabs,10.04,65150,17294,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,65150,17294,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65150,17294,CD
InChI=1/Cd/q+2,InChI,InChI,1.02b,65150,17294,CD
WLZRMCYVCSSEQC-UHFFFAOYAH,InChIKey,InChI,1.02b,65150,17294,CD
InChI=1/Zn/q+2,InChI,InChI,1.02b,65170,17295,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,65170,17295,ZN
[Zn++],SMILES,CACTVS,3.341,65170,17295,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,65170,17295,ZN
[Zn+2],SMILES,ACDLabs,10.04,65170,17295,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,65170,17295,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65170,17295,ZN
CCCCC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.5.0,65390,17307,MK8
CCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65390,17307,MK8
CCCC[C@H](NC)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,65390,17307,MK8
CCCC[CH](NC)C(O)=O,SMILES,CACTVS,3.341,65390,17307,MK8
FPDYKABXINADKS-YXVDDBQFDJ,InChIKey,InChI,1.02b,65390,17307,MK8
"InChI=1/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H",InChI,InChI,1.02b,65390,17307,MK8
O=C(O)C(NC)CCCC,SMILES,ACDLabs,10.04,65390,17307,MK8
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,SMILES,CACTVS,3.341,65454,17310,TRR
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,65454,17310,TRR
COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N,SMILES,OpenEye OEToolkits,1.5.0,65454,17310,TRR
COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65454,17310,TRR
IEDVJHCEMCRBQM-UHFFFAOYSA-O,InChIKey,InChI,1.03,65454,17310,TRR
"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1",InChI,InChI,1.03,65454,17310,TRR
O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C,SMILES,ACDLabs,10.04,65454,17310,TRR
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,65478,17311,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,65478,17311,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65478,17311,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,65478,17311,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,65478,17311,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,65478,17311,NDP
InChI=1/Zn/q+2,InChI,InChI,1.02b,65559,17315,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,65559,17315,ZN
[Zn++],SMILES,CACTVS,3.341,65559,17315,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,65559,17315,ZN
[Zn+2],SMILES,ACDLabs,10.04,65559,17315,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,65559,17315,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65559,17315,ZN
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCNCCCCC(C(=O)O)N)C)C,SMILES,OpenEye OEToolkits,1.5.0,65770,17327,LYR
CC1=C(C(CCC1)(C)C)C=C/C(=C/C=C\C(=C\CNCCCC[C@@H](C(=O)O)N)\C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65770,17327,LYR
CC1=C(\C=C\C(C)=C\C=C/C(C)=C/CNCCCC[C@H](N)C(O)=O)C(C)(C)CCC1,SMILES_CANONICAL,CACTVS,3.341,65770,17327,LYR
CC1=C(C=CC(C)=CC=CC(C)=CCNCCCC[CH](N)C(O)=O)C(C)(C)CCC1,SMILES,CACTVS,3.341,65770,17327,LYR
FSIGCSBKSBDRLV-GGOCYBHBSA-N,InChIKey,InChI,1.03,65770,17327,LYR
"InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-18-7-6-13-24(27)25(29)30/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8-,15-14+,20-10+,21-16+/t24-/m0/s1",InChI,InChI,1.03,65770,17327,LYR
O=C(O)C(N)CCCCNC/C=C(/C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,65770,17327,LYR
InChI=1S/Mg/q+2,InChI,InChI,1.03,65793,17328,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,65793,17328,MG
[Mg++],SMILES,CACTVS,3.341,65793,17328,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,65793,17328,MG
[Mg+2],SMILES,ACDLabs,10.04,65793,17328,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,65793,17328,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65793,17328,MG
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,65813,17329,CA
[Ca++],SMILES,CACTVS,3.341,65813,17329,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,65813,17329,CA
[Ca+2],SMILES,ACDLabs,10.04,65813,17329,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,65813,17329,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65813,17329,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,65813,17329,CA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,65901,17334,CA
[Ca++],SMILES,CACTVS,3.341,65901,17334,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,65901,17334,CA
[Ca+2],SMILES,ACDLabs,10.04,65901,17334,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,65901,17334,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65901,17334,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,65901,17334,CA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,65916,17338,CA
[Ca++],SMILES,CACTVS,3.341,65916,17338,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,65916,17338,CA
[Ca+2],SMILES,ACDLabs,10.04,65916,17338,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,65916,17338,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65916,17338,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,65916,17338,CA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,65955,1734,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,65955,1734,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,65955,1734,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,65955,1734,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,65955,1734,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,65955,1734,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,65955,1734,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,66018,17344,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66018,17344,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,66018,17344,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,66018,17344,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,66018,17344,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,66018,17344,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,66018,17344,M3L
InChI=1S/Zn/q+2,InChI,InChI,1.03,66019,17344,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66019,17344,ZN
[Zn++],SMILES,CACTVS,3.341,66019,17344,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66019,17344,ZN
[Zn+2],SMILES,ACDLabs,10.04,66019,17344,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66019,17344,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66019,17344,ZN
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,66159,17353,CA
[Ca++],SMILES,CACTVS,3.341,66159,17353,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,66159,17353,CA
[Ca+2],SMILES,ACDLabs,10.04,66159,17353,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,66159,17353,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66159,17353,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,66159,17353,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,66177,17354,CA
[Ca++],SMILES,CACTVS,3.341,66177,17354,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,66177,17354,CA
[Ca+2],SMILES,ACDLabs,10.04,66177,17354,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,66177,17354,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66177,17354,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,66177,17354,CA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,66298,1736,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66298,1736,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,66298,1736,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,66298,1736,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,66298,1736,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,66298,1736,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,66298,1736,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,66299,1736,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66299,1736,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,66299,1736,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,66299,1736,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,66299,1736,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,66299,1736,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,66299,1736,HEC
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,66315,17360,CA
[Ca++],SMILES,CACTVS,3.341,66315,17360,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,66315,17360,CA
[Ca+2],SMILES,ACDLabs,10.04,66315,17360,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,66315,17360,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66315,17360,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,66315,17360,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,66421,17365,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66421,17365,ZN
[Zn++],SMILES,CACTVS,3.341,66421,17365,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66421,17365,ZN
[Zn+2],SMILES,ACDLabs,10.04,66421,17365,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66421,17365,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66421,17365,ZN
CC=O,SMILES,CACTVS,3.341,66472,17369,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,66472,17369,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,66472,17369,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66472,17369,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,66472,17369,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,66472,17369,ACE
O=CC,SMILES,ACDLabs,10.04,66472,17369,ACE
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,66473,17369,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66473,17369,PTR
DCWXELXMIBXGTH-LERKPKQADP,InChIKey,InChI,1.02b,66473,17369,PTR
"InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1/f/h11,13-14H",InChI,InChI,1.02b,66473,17369,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,66473,17369,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,66473,17369,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,66473,17369,PTR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,66474,17369,NH2
N,SMILES,ACDLabs,10.04,66474,17369,NH2
[NH2],SMILES,CACTVS,3.341,66474,17369,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,66474,17369,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,66474,17369,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66474,17369,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,66474,17369,NH2
CC(C(=O)O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,66655,17378,MCL
CC(C(=O)O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66655,17378,MCL
C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,66655,17378,MCL
C[CH](NCCCC[CH](N)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,66655,17378,MCL
"InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1",InChI,InChI,1.03,66655,17378,MCL
O=C(O)C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,66655,17378,MCL
XCYPSOHOIAZISD-RQJHMYQMSA-N,InChIKey,InChI,1.03,66655,17378,MCL
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F,SMILES,CACTVS,3.341,66656,17378,CEL
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.341,66656,17378,CEL
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,66656,17378,CEL
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66656,17378,CEL
"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",InChI,InChI,1.03,66656,17378,CEL
O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N,SMILES,ACDLabs,10.04,66656,17378,CEL
RZEKVGVHFLEQIL-UHFFFAOYSA-N,InChIKey,InChI,1.03,66656,17378,CEL
c1ccc2c(c1)ncc(n2)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,66676,17379,QUI
c1ccc2c(c1)ncc(n2)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66676,17379,QUI
"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",InChI,InChI,1.03,66676,17379,QUI
OC(=O)c1cnc2ccccc2n1,SMILES,CACTVS,3.341,66676,17379,QUI
OC(=O)c1cnc2ccccc2n1,SMILES_CANONICAL,CACTVS,3.341,66676,17379,QUI
O=C(O)c1nc2ccccc2nc1,SMILES,ACDLabs,10.04,66676,17379,QUI
UPUZGXILYFKSGE-UHFFFAOYSA-N,InChIKey,InChI,1.03,66676,17379,QUI
InChI=1S/K/q+1,InChI,InChI,1.03,66677,17379,K
[K+],SMILES,ACDLabs,10.04,66677,17379,K
[K+],SMILES,CACTVS,3.341,66677,17379,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,66677,17379,K
[K+],SMILES_CANONICAL,CACTVS,3.341,66677,17379,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66677,17379,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66677,17379,K
InChI=1S/Zn/q+2,InChI,InChI,1.03,66694,17380,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66694,17380,ZN
[Zn++],SMILES,CACTVS,3.341,66694,17380,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66694,17380,ZN
[Zn+2],SMILES,ACDLabs,10.04,66694,17380,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66694,17380,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66694,17380,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,66744,17383,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66744,17383,ZN
[Zn++],SMILES,CACTVS,3.341,66744,17383,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66744,17383,ZN
[Zn+2],SMILES,ACDLabs,10.04,66744,17383,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66744,17383,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66744,17383,ZN
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C,SMILES,OpenEye OEToolkits,1.5.0,66765,17384,STI
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66765,17384,STI
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3,SMILES,CACTVS,3.341,66765,17384,STI
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3,SMILES_CANONICAL,CACTVS,3.341,66765,17384,STI
"InChI=1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H",InChI,InChI,1.02b,66765,17384,STI
KTUFNOKKBVMGRW-RPGFEBOUCX,InChIKey,InChI,1.02b,66765,17384,STI
O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C,SMILES,ACDLabs,10.04,66765,17384,STI
InChI=1S/Zn/q+2,InChI,InChI,1.03,66795,17385,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66795,17385,ZN
[Zn++],SMILES,CACTVS,3.341,66795,17385,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66795,17385,ZN
[Zn+2],SMILES,ACDLabs,10.04,66795,17385,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66795,17385,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66795,17385,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,66813,17386,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66813,17386,ZN
[Zn++],SMILES,CACTVS,3.341,66813,17386,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66813,17386,ZN
[Zn+2],SMILES,ACDLabs,10.04,66813,17386,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66813,17386,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66813,17386,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,66831,17387,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,66831,17387,ZN
[Zn++],SMILES,CACTVS,3.341,66831,17387,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,66831,17387,ZN
[Zn+2],SMILES,ACDLabs,10.04,66831,17387,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,66831,17387,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66831,17387,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,66910,1739,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,66910,1739,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,66910,1739,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,66910,1739,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,66910,1739,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,66910,1739,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,66910,1739,HEC
Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)cc1O,SMILES,CACTVS,3.370,66978,17392,J28
Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)cc1O,SMILES_CANONICAL,CACTVS,3.370,66978,17392,J28
Cc1cc(c(cc1/N=N/c2cc(c(cc2N)O)C)S(=O)(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,66978,17392,J28
Cc1cc(c(cc1N=Nc2cc(c(cc2N)O)C)S(=O)(=O)O)C,SMILES,OpenEye OEToolkits,1.7.0,66978,17392,J28
"InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+",InChI,InChI,1.03,66978,17392,J28
O=S(=O)(O)c2cc(/N=N/c1cc(c(O)cc1N)C)c(cc2C)C,SMILES,ACDLabs,12.01,66978,17392,J28
UUECJWRVDTUDCB-ISLYRVAYSA-N,InChIKey,InChI,1.03,66978,17392,J28
CNYMBHPFLJWLJW-BUHFOSPRSA-N,InChIKey,InChI,1.03,67006,17393,L85
"InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+",InChI,InChI,1.03,67006,17393,L85
O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2,SMILES,ACDLabs,12.01,67006,17393,L85
Oc1ccc(cc1)N=Nc2ccc(cc2)[S](O)(=O)=O,SMILES,CACTVS,3.370,67006,17393,L85
Oc1ccc(cc1)N=Nc2ccc(cc2)[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.370,67006,17393,L85
c1cc(ccc1/N=N/c2ccc(cc2)S(=O)(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,67006,17393,L85
c1cc(ccc1N=Nc2ccc(cc2)S(=O)(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,67006,17393,L85
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,67052,17395,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67052,17395,TYS
CIQHWLTYGMYQQR-QMMMGPOBSA-N,InChIKey,InChI,1.03,67052,17395,TYS
"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,67052,17395,TYS
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,67052,17395,TYS
N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,67052,17395,TYS
O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)N)O,SMILES,ACDLabs,10.04,67052,17395,TYS
InChI=1S/Zn/q+2,InChI,InChI,1.03,67070,17396,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,67070,17396,ZN
[Zn++],SMILES,CACTVS,3.341,67070,17396,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,67070,17396,ZN
[Zn+2],SMILES,ACDLabs,10.04,67070,17396,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,67070,17396,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67070,17396,ZN
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,67301,17408,ARG
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67301,17408,ARG
"InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1/fC6H15N4O2/h10-11H,8-9H2/q+1",InChI,InChI,1.02b,67301,17408,ARG
N[C@@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,67301,17408,ARG
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,67301,17408,ARG
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,67301,17408,ARG
ODKSFYDXXFIFQN-XBWPUUDFDV,InChIKey,InChI,1.02b,67301,17408,ARG
COc1cc(cc2c1cccc2)N,SMILES,OpenEye OEToolkits,1.7.0,67302,17408,L8H
COc1cc(cc2c1cccc2)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,67302,17408,L8H
COc1cc(N)cc2ccccc12,SMILES,CACTVS,3.370,67302,17408,L8H
COc1cc(N)cc2ccccc12,SMILES_CANONICAL,CACTVS,3.370,67302,17408,L8H
"InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3",InChI,InChI,1.02,67302,17408,L8H
O(c2cc(cc1ccccc12)N)C,SMILES,ACDLabs,12.01,67302,17408,L8H
SFKZPTYRENGBTJ-UHFFFAOYSA-N,InChIKey,InChI,1.02,67302,17408,L8H
Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C(C)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,67322,17409,TAL
Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@H](C)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67322,17409,TAL
C[C@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(C)ncnc23,SMILES_CANONICAL,CACTVS,3.341,67322,17409,TAL
C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(C)ncnc23,SMILES,CACTVS,3.341,67322,17409,TAL
"InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1",InChI,InChI,1.03,67322,17409,TAL
n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C(O)C)C,SMILES,ACDLabs,10.04,67322,17409,TAL
XJZDIUOABWMPLZ-DSBXBFMBSA-N,InChIKey,InChI,1.03,67322,17409,TAL
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,67403,17413,TRP
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67403,17413,TRP
"InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H",InChI,InChI,1.02b,67403,17413,TRP
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,67403,17413,TRP
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,67403,17413,TRP
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,67403,17413,TRP
QIVBCDIJIAJPQS-FKOBDKTLDJ,InChIKey,InChI,1.02b,67403,17413,TRP
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,67436,17415,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,67436,17415,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,67436,17415,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,67436,17415,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,67436,17415,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,67436,17415,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,67436,17415,HEM
CC1(C2CCC1(C(=O)C2)C)C,SMILES,OpenEye OEToolkits,1.5.0,67437,17415,CAM
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,SMILES_CANONICAL,CACTVS,3.341,67437,17415,CAM
CC1(C)[CH]2CC[C]1(C)C(=O)C2,SMILES,CACTVS,3.341,67437,17415,CAM
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67437,17415,CAM
DSSYKIVIOFKYAU-XCBNKYQSBS,InChIKey,InChI,1.02b,67437,17415,CAM
"InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",InChI,InChI,1.02b,67437,17415,CAM
O=C1CC2CCC1(C)C2(C)C,SMILES,ACDLabs,10.04,67437,17415,CAM
CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O,SMILES,OpenEye OEToolkits,1.5.0,67457,17416,C90
C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67457,17416,C90
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO,SMILES_CANONICAL,CACTVS,3.341,67457,17416,C90
C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO,SMILES,CACTVS,3.341,67457,17416,C90
FQYBTYFKOHPWQT-XYZKCQMDDY,InChIKey,InChI,1.02b,67457,17416,C90
"InChI=1/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1/f/h25-26H",InChI,InChI,1.02b,67457,17416,C90
O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C,SMILES,ACDLabs,10.04,67457,17416,C90
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,67548,17421,APR
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67548,17421,APR
"InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h26,28H,16H2",InChI,InChI,1.02b,67548,17421,APR
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,67548,17421,APR
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,67548,17421,APR
O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O,SMILES,ACDLabs,10.04,67548,17421,APR
SRNWOUGRCWSEMX-JKNRETCNDB,InChIKey,InChI,1.02b,67548,17421,APR
C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O,SMILES,OpenEye OEToolkits,1.7.0,67569,17422,L8P
C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,67569,17422,L8P
"InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1",InChI,InChI,1.02,67569,17422,L8P
NC1=NC(=O)N(C[C@@H](CO)OC[P](O)(O)=O)C=C1,SMILES_CANONICAL,CACTVS,3.370,67569,17422,L8P
NC1=NC(=O)N(C[CH](CO)OC[P](O)(O)=O)C=C1,SMILES,CACTVS,3.370,67569,17422,L8P
O=P(O)(O)COC(CN1C=CC(=NC1=O)N)CO,SMILES,ACDLabs,12.01,67569,17422,L8P
VWFCHDSQECPREK-LURJTMIESA-N,InChIKey,InChI,1.02,67569,17422,L8P
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,67778,17432,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67778,17432,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,67778,17432,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,67778,17432,MYR
"InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H",InChI,InChI,1.02b,67778,17432,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,67778,17432,MYR
TUNFSRHWOTWDNC-YAQRNVERCX,InChIKey,InChI,1.02b,67778,17432,MYR
C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N,SMILES,ACDLabs,12.01,67836,17436,L94
C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,67836,17436,L94
C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)N)N,SMILES,OpenEye OEToolkits,1.7.0,67836,17436,L94
C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C,SMILES,CACTVS,3.370,67836,17436,L94
C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C,SMILES_CANONICAL,CACTVS,3.370,67836,17436,L94
"InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4",InChI,InChI,1.02,67836,17436,L94
QAWYYAYHHZQCLB-UHFFFAOYSA-R,InChIKey,InChI,1.02,67836,17436,L94
c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67935,17440,STL
c1cc(ccc1C=Cc2cc(cc(c2)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,67935,17440,STL
"InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",InChI,InChI,1.02b,67935,17440,STL
LUKBXSAWLPMMSZ-OWOJBTEDBU,InChIKey,InChI,1.02b,67935,17440,STL
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2,SMILES_CANONICAL,CACTVS,3.341,67935,17440,STL
Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2,SMILES,CACTVS,3.341,67935,17440,STL
Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2,SMILES,ACDLabs,10.04,67935,17440,STL
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,67936,17440,CA
[Ca++],SMILES,CACTVS,3.341,67936,17440,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,67936,17440,CA
[Ca+2],SMILES,ACDLabs,10.04,67936,17440,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,67936,17440,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,67936,17440,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,67936,17440,CA
COC(=O)CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O,SMILES_CANONICAL,CACTVS,3.341,68099,17449,70U
COC(=O)CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O,SMILES,CACTVS,3.341,68099,17449,70U
COC(=O)CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,68099,17449,70U
COC(=O)CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68099,17449,70U
"InChI=1/C12H17N2O10PS/c1-22-7(15)2-5-3-14(12(26)13-10(5)18)11-9(17)8(16)6(24-11)4-23-25(19,20)21/h3,6,8-9,11,16-17H,2,4H2,1H3,(H,13,18,26)(H2,19,20,21)/t6-,8-,9-,11-/m1/s1/f/h13,19-20H",InChI,InChI,1.02b,68099,17449,70U
O=C(OC)CC=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,68099,17449,70U
RWXSPKNHAJLKOR-AWYMRHOKDG,InChIKey,InChI,1.02b,68099,17449,70U
CC(C(C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,68100,17449,12A
C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68100,17449,12A
CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1,SMILES_CANONICAL,CACTVS,3.341,68100,17449,12A
CSc1nc(NC(=O)N[CH]([CH](C)O)C(O)=O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1,SMILES,CACTVS,3.341,68100,17449,12A
CVAJCPGRFVTHBT-UWVNBYKYDP,InChIKey,InChI,1.02b,68100,17449,12A
"InChI=1/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1/f/h18-19,26,29-30H",InChI,InChI,1.02b,68100,17449,12A
O=C(O)C(NC(=O)Nc3nc(SC)nc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C,SMILES,ACDLabs,10.04,68100,17449,12A
InChI=1/Zn/q+2,InChI,InChI,1.02b,68245,17456,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,68245,17456,ZN
[Zn++],SMILES,CACTVS,3.341,68245,17456,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,68245,17456,ZN
[Zn+2],SMILES,ACDLabs,10.04,68245,17456,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,68245,17456,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68245,17456,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,68265,17457,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,68265,17457,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,68265,17457,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,68265,17457,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,68265,17457,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,68265,17457,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,68265,17457,HEM
CC=O,SMILES,CACTVS,3.341,68281,17458,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,68281,17458,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,68281,17458,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68281,17458,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,68281,17458,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,68281,17458,ACE
O=CC,SMILES,ACDLabs,10.04,68281,17458,ACE
C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,68297,17459,IBS
C(C(=O)CO[P@](=O)(O)OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68297,17459,IBS
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,69238,1751,AYA
"InChI=1/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1/f/h15-16,18-19,21H",InChI,InChI,1.02b,68297,17459,IBS
JBQPYAMQMBKZDT-IXKGRISSDR,InChIKey,InChI,1.02b,68297,17459,IBS
OCC(=O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O,SMILES,CACTVS,3.341,68297,17459,IBS
OCC(=O)CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,68297,17459,IBS
O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(=O)CO)C(O)C1OP(=O)(O)O)(O)O,SMILES,ACDLabs,10.04,68297,17459,IBS
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,68352,17462,CA
[Ca++],SMILES,CACTVS,3.341,68352,17462,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,68352,17462,CA
[Ca+2],SMILES,ACDLabs,10.04,68352,17462,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,68352,17462,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68352,17462,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,68352,17462,CA
c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,68391,17464,NTS
c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68391,17464,NTS
"InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3/fC10H5O9S3/q-3",InChI,InChI,1.02b,68391,17464,NTS
[O-]S(=O)(=O)c1cc2c(cc1)c(cc(c2)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,ACDLabs,10.04,68391,17464,NTS
[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O,SMILES,CACTVS,3.341,68391,17464,NTS
[O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O,SMILES_CANONICAL,CACTVS,3.341,68391,17464,NTS
ZPBSAMLXSQCSOX-JWHHDUTECU,InChIKey,InChI,1.02b,68391,17464,NTS
InChI=1/Zn/q+2,InChI,InChI,1.02b,68420,17466,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,68420,17466,ZN
[Zn++],SMILES,CACTVS,3.341,68420,17466,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,68420,17466,ZN
[Zn+2],SMILES,ACDLabs,10.04,68420,17466,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,68420,17466,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68420,17466,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,68489,17470,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68489,17470,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H",InChI,InChI,1.02b,68489,17470,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,68489,17470,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,68489,17470,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,68489,17470,HYP
PMMYEEVYMWASQN-FJFIVYRMDE,InChIKey,InChI,1.02b,68489,17470,HYP
AYFVYJQAPQTCCC-WWNVFJMODF,InChIKey,InChI,1.02b,68879,17492,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,68879,17492,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68879,17492,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,68879,17492,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,68879,17492,DTH
"InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1/f/h7H",InChI,InChI,1.02b,68879,17492,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,68879,17492,DTH
InChI=1/Zn/q+2,InChI,InChI,1.02b,68920,17494,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,68920,17494,ZN
[Zn++],SMILES,CACTVS,3.341,68920,17494,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,68920,17494,ZN
[Zn+2],SMILES,ACDLabs,10.04,68920,17494,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,68920,17494,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68920,17494,ZN
c1cc(ccc1CC(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,68939,17495,DTY
c1cc(ccc1C[C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,68939,17495,DTY
"InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1/f/h12H",InChI,InChI,1.02b,68939,17495,DTY
N[C@H](Cc1ccc(O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,68939,17495,DTY
N[CH](Cc1ccc(O)cc1)C(O)=O,SMILES,CACTVS,3.341,68939,17495,DTY
O=C(O)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,68939,17495,DTY
OUYCCCASQSFEME-SQFIXDETDH,InChIKey,InChI,1.02b,68939,17495,DTY
c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,68957,17496,C2E
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,68957,17496,C2E
"InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",InChI,InChI,1.02,68957,17496,C2E
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES_CANONICAL,CACTVS,3.352,68957,17496,C2E
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES,CACTVS,3.352,68957,17496,C2E
O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N,SMILES,ACDLabs,11.02,68957,17496,C2E
PKFDLKSEZWEFGL-MHARETSRSA-N,InChIKey,InChI,1.02,68957,17496,C2E
InChI=1/H3N/h1H3,InChI,InChI,1.02b,69031,17500,NH2
N,SMILES,ACDLabs,10.04,69031,17500,NH2
[NH2],SMILES,CACTVS,3.341,69031,17500,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,69031,17500,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,69031,17500,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69031,17500,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,69031,17500,NH2
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,69238,1751,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69238,1751,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69238,1751,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,69238,1751,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,69238,1751,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,69238,1751,AYA
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,69253,17510,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,69253,17510,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,69253,17510,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69253,17510,PO4
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,69253,17510,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,69253,17510,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,69253,17510,PO4
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,69369,17517,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69369,17517,PSU
"InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1/f/h10-11,16-17H",InChI,InChI,1.02b,69369,17517,PSU
MOBMOJGXNHLLIR-UVPJAHCXDR,InChIKey,InChI,1.02b,69369,17517,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,69369,17517,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,69369,17517,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,69369,17517,PSU
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,69566,17527,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69566,17527,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,69566,17527,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,69566,17527,FUC
"InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.02b,69566,17527,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,69566,17527,FUC
SHZGCJCMOBCMKK-SXUWKVJYBB,InChIKey,InChI,1.02b,69566,17527,FUC
BZQFBWGGLXLEPQ-BELXJFMLDC,InChIKey,InChI,1.02b,69600,17529,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69600,17529,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69600,17529,SEP
"InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H",InChI,InChI,1.02b,69600,17529,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69600,17529,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,69600,17529,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,69600,17529,SEP
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,69667,17532,CA
[Ca++],SMILES,CACTVS,3.341,69667,17532,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,69667,17532,CA
[Ca+2],SMILES,ACDLabs,10.04,69667,17532,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,69667,17532,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69667,17532,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,69667,17532,CA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,69685,17533,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69685,17533,HYP
"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H",InChI,InChI,1.02b,69685,17533,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69685,17533,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,69685,17533,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,69685,17533,HYP
PMMYEEVYMWASQN-FJFIVYRMDE,InChIKey,InChI,1.02b,69685,17533,HYP
[BH3-]P(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O,SMILES,OpenEye OEToolkits,1.7.0,69729,17535,BGR
[BH3-]P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,69729,17535,BGR
[BH3-][P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N,SMILES_CANONICAL,CACTVS,3.370,69729,17535,BGR
[BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N,SMILES,CACTVS,3.370,69729,17535,BGR
"InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1",InChI,InChI,1.02,69729,17535,BGR
OGYNVDIIXYYPGI-KVQBGUIXSA-N,InChIKey,InChI,1.02,69729,17535,BGR
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69808,17539,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69808,17539,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69808,17539,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,69808,17539,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H",InChI,InChI,1.02b,69808,17539,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,69808,17539,TPO
USRGIUJOYOXOQJ-RUFMBQDXDB,InChIKey,InChI,1.02b,69808,17539,TPO
BZQFBWGGLXLEPQ-BELXJFMLDC,InChIKey,InChI,1.02b,69809,17539,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69809,17539,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69809,17539,SEP
"InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H",InChI,InChI,1.02b,69809,17539,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69809,17539,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,69809,17539,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,69809,17539,SEP
BZQFBWGGLXLEPQ-BELXJFMLDC,InChIKey,InChI,1.02b,69850,17541,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69850,17541,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69850,17541,SEP
"InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H",InChI,InChI,1.02b,69850,17541,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69850,17541,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,69850,17541,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,69850,17541,SEP
BZQFBWGGLXLEPQ-BELXJFMLDC,InChIKey,InChI,1.02b,69871,17542,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69871,17542,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69871,17542,SEP
"InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H",InChI,InChI,1.02b,69871,17542,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69871,17542,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,69871,17542,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,69871,17542,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69912,17544,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69912,17544,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69912,17544,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,69912,17544,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H",InChI,InChI,1.02b,69912,17544,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,69912,17544,TPO
USRGIUJOYOXOQJ-RUFMBQDXDB,InChIKey,InChI,1.02b,69912,17544,TPO
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,69933,17545,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69933,17545,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,69933,17545,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,69933,17545,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H",InChI,InChI,1.02b,69933,17545,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,69933,17545,TPO
USRGIUJOYOXOQJ-RUFMBQDXDB,InChIKey,InChI,1.02b,69933,17545,TPO
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,69953,17546,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.341,69953,17546,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.341,69953,17546,CYC
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,69953,17546,CYC
"InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1/f/h36-38,40H",InChI,InChI,1.02b,69953,17546,CYC
VXTXPYZGDQPMHK-RVIVOHGNDQ,InChIKey,InChI,1.02b,69953,17546,CYC
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES,OpenEye OEToolkits,1.5.0,70020,17551,CHO
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70020,17551,CHO
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_CANONICAL,CACTVS,3.341,70020,17551,CHO
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,SMILES,CACTVS,3.341,70020,17551,CHO
GHCZAUBVMUEKKP-WFTJTOAUDN,InChIKey,InChI,1.02b,70020,17551,CHO
"InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/f/h27,31H",InChI,InChI,1.02b,70020,17551,CHO
O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,SMILES,ACDLabs,10.04,70020,17551,CHO
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES,CACTVS,3.352,70148,17558,DPV
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES_CANONICAL,CACTVS,3.352,70148,17558,DPV
CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,70148,17558,DPV
CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,SMILES,OpenEye OEToolkits,1.7.0,70148,17558,DPV
"InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3",InChI,InChI,1.02,70148,17558,DPV
QBHFVMDLPTZDOI-UHFFFAOYSA-N,InChIKey,InChI,1.02,70148,17558,DPV
CCCCCC(C=CC=O)O,SMILES,OpenEye OEToolkits,1.5.0,70241,17562,HNE
CCCCC[C@H](C=CC=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70241,17562,HNE
CCCCC[C@@H](O)/C=C/C=O,SMILES_CANONICAL,CACTVS,3.341,70241,17562,HNE
CCCCC[CH](O)C=CC=O,SMILES,CACTVS,3.341,70241,17562,HNE
"InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1",InChI,InChI,1.02b,70241,17562,HNE
JVJFIQYAHPMBBX-VPIOIWJLBJ,InChIKey,InChI,1.02b,70241,17562,HNE
O=C/C=C/C(O)CCCCC,SMILES,ACDLabs,10.04,70241,17562,HNE
InChI=1/Zn/q+2,InChI,InChI,1.02b,70358,17569,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,70358,17569,ZN
[Zn++],SMILES,CACTVS,3.341,70358,17569,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,70358,17569,ZN
[Zn+2],SMILES,ACDLabs,10.04,70358,17569,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,70358,17569,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70358,17569,ZN
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,70359,17569,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70359,17569,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,70359,17569,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,70359,17569,M3L
"InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1",InChI,InChI,1.02b,70359,17569,M3L
MXNRLFUSFKVQSK-BYHWLUTBDQ,InChIKey,InChI,1.02b,70359,17569,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,70359,17569,M3L
CC(C)CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,70428,17572,6IA
CC(C)CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70428,17572,6IA
CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,70428,17572,6IA
CC(C)CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,70428,17572,6IA
GZJXCRHEMLAMRA-PDUTYODCDB,InChIKey,InChI,1.02b,70428,17572,6IA
"InChI=1/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1/f/h16,23-24H",InChI,InChI,1.02b,70428,17572,6IA
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,70857,17595,ZN
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)C(O)C3O,SMILES,ACDLabs,10.04,70428,17572,6IA
CC(C)CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,70447,17573,6IA
CC(C)CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70447,17573,6IA
CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,70447,17573,6IA
CC(C)CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,70447,17573,6IA
GZJXCRHEMLAMRA-PDUTYODCDB,InChIKey,InChI,1.02b,70447,17573,6IA
"InChI=1/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1/f/h16,23-24H",InChI,InChI,1.02b,70447,17573,6IA
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)C(O)C3O,SMILES,ACDLabs,10.04,70447,17573,6IA
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,70448,17573,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70448,17573,PSU
"InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1/f/h10-11,16-17H",InChI,InChI,1.02b,70448,17573,PSU
MOBMOJGXNHLLIR-UVPJAHCXDR,InChIKey,InChI,1.02b,70448,17573,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,70448,17573,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,70448,17573,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,70448,17573,PSU
c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O,SMILES,OpenEye OEToolkits,1.5.0,70528,17577,EB4
c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70528,17577,EB4
"InChI=1/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1/f/h31-33H",InChI,InChI,1.02b,70528,17577,EB4
Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O,SMILES_CANONICAL,CACTVS,3.341,70528,17577,EB4
Oc1cccc(C(=O)N[CH]2COC(=O)[CH](COC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O,SMILES,CACTVS,3.341,70528,17577,EB4
O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O,SMILES,ACDLabs,10.04,70528,17577,EB4
SERBHKJMVBATSJ-UFRUXDEZDP,InChIKey,InChI,1.02b,70528,17577,EB4
CKHJYUSOUQDYEN-UHFFFAOYAV,InChIKey,InChI,1.02b,70529,17577,GA
[Ga+3],SMILES,ACDLabs,10.04,70529,17577,GA
[Ga+3],SMILES,CACTVS,3.341,70529,17577,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,70529,17577,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,70529,17577,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70529,17577,GA
InChI=1/Ga/q+3,InChI,InChI,1.02b,70529,17577,GA
CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,70530,17577,ACD
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70530,17577,ACD
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,70530,17577,ACD
CCCCCC=CCC=CCC=CCC=CCCCC(O)=O,SMILES,CACTVS,3.341,70530,17577,ACD
"InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/f/h21H",InChI,InChI,1.02b,70530,17577,ACD
O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,SMILES,ACDLabs,10.04,70530,17577,ACD
YZXBAPSDXZZRGB-FSPJQBAYDG,InChIKey,InChI,1.02b,70530,17577,ACD
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,70605,17581,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70605,17581,PCA
"InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H",InChI,InChI,1.02b,70605,17581,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,70605,17581,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,70605,17581,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,70605,17581,PCA
ODHCTXKNWHHXJC-NEWVVPMODF,InChIKey,InChI,1.02b,70605,17581,PCA
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,70644,17583,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70644,17583,DSG
DCXYFEDJOCDNAF-PKYFNBNYDB,InChIKey,InChI,1.02b,70644,17583,DSG
"InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1/f/h8H,6H2",InChI,InChI,1.02b,70644,17583,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,70644,17583,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,70644,17583,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,70644,17583,DSG
AYFVYJQAPQTCCC-WWNVFJMODF,InChIKey,InChI,1.02b,70645,17583,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,70645,17583,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70645,17583,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,70645,17583,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,70645,17583,DTH
"InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1/f/h7H",InChI,InChI,1.02b,70645,17583,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,70645,17583,DTH
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,70646,17583,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70646,17583,DSN
"InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H",InChI,InChI,1.02b,70646,17583,DSN
MTCFGRXMJLQNBG-QKGSACKDDH,InChIKey,InChI,1.02b,70646,17583,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,70646,17583,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,70646,17583,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,70646,17583,DSN
InChI=1/Zn/q+2,InChI,InChI,1.02b,70857,17595,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,70857,17595,ZN
[Zn++],SMILES,CACTVS,3.341,70857,17595,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,70857,17595,ZN
[Zn+2],SMILES,ACDLabs,10.04,70857,17595,ZN
N,SMILES,ACDLabs,10.04,72077,17659,NH2
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,70857,17595,ZN
InChI=1/Mg/q+2,InChI,InChI,1.02b,71010,17602,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,71010,17602,MG
[Mg++],SMILES,CACTVS,3.341,71010,17602,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,71010,17602,MG
[Mg+2],SMILES,ACDLabs,10.04,71010,17602,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,71010,17602,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71010,17602,MG
InChI=1/Zn/q+2,InChI,InChI,1.02b,71126,17609,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,71126,17609,ZN
[Zn++],SMILES,CACTVS,3.341,71126,17609,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,71126,17609,ZN
[Zn+2],SMILES,ACDLabs,10.04,71126,17609,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,71126,17609,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71126,17609,ZN
"InChI=1/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1/f/h14-15,20-21,23,25H,11H2",InChI,InChI,1.02b,71162,17610,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,71162,17610,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,71162,17610,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,71162,17610,GNP
UQABYHGXWYXDTK-SADWDOFADT,InChIKey,InChI,1.02b,71162,17610,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,71162,17610,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71162,17610,GNP
InChI=1/Mg/q+2,InChI,InChI,1.02b,71163,17610,3
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,71163,17610,3
[Mg++],SMILES,CACTVS,3.341,71163,17610,3
[Mg++],SMILES_CANONICAL,CACTVS,3.341,71163,17610,3
[Mg+2],SMILES,ACDLabs,10.04,71163,17610,3
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,71163,17610,3
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71163,17610,3
CC=O,SMILES,CACTVS,3.341,71344,17618,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,71344,17618,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,71344,17618,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71344,17618,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,71344,17618,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,71344,17618,ACE
O=CC,SMILES,ACDLabs,10.04,71344,17618,ACE
C(CO)N,SMILES,OpenEye OEToolkits,1.7.0,71345,17618,ETA
C(CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,71345,17618,ETA
HZAXFHJVJLSVMW-UHFFFAOYSA-N,InChIKey,InChI,1.02,71345,17618,ETA
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI,InChI,1.02,71345,17618,ETA
NCCO,SMILES,CACTVS,3.370,71345,17618,ETA
NCCO,SMILES_CANONICAL,CACTVS,3.370,71345,17618,ETA
OCCN,SMILES,ACDLabs,12.01,71345,17618,ETA
CC=O,SMILES,CACTVS,3.341,71369,17619,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,71369,17619,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,71369,17619,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71369,17619,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,71369,17619,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,71369,17619,ACE
O=CC,SMILES,ACDLabs,10.04,71369,17619,ACE
C(CO)N,SMILES,OpenEye OEToolkits,1.7.0,71370,17619,ETA
C(CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,71370,17619,ETA
HZAXFHJVJLSVMW-UHFFFAOYSA-N,InChIKey,InChI,1.02,71370,17619,ETA
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI,InChI,1.02,71370,17619,ETA
NCCO,SMILES,CACTVS,3.370,71370,17619,ETA
NCCO,SMILES_CANONICAL,CACTVS,3.370,71370,17619,ETA
OCCN,SMILES,ACDLabs,12.01,71370,17619,ETA
BHPQYMZQTOCNFJ-UHFFFAOYAP,InChIKey,InChI,1.02b,71418,17621,CA
[Ca++],SMILES,CACTVS,3.341,71418,17621,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,71418,17621,CA
[Ca+2],SMILES,ACDLabs,10.04,71418,17621,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,71418,17621,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71418,17621,CA
InChI=1/Ca/q+2,InChI,InChI,1.02b,71418,17621,CA
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,71472,17625,MAB
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71472,17625,MAB
GUBGYTABKSRVRQ-PZPXDAEZBS,InChIKey,InChI,1.02b,71472,17625,MAB
"InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1",InChI,InChI,1.02b,71472,17625,MAB
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,71472,17625,MAB
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,71472,17625,MAB
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,71472,17625,MAB
InChI=1/Zn/q+2,InChI,InChI,1.02b,71577,17630,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,71577,17630,ZN
[Zn++],SMILES,CACTVS,3.341,71577,17630,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,71577,17630,ZN
[Zn+2],SMILES,ACDLabs,10.04,71577,17630,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,71577,17630,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71577,17630,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,71593,17631,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,71593,17631,ZN
[Zn++],SMILES,CACTVS,3.341,71593,17631,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,71593,17631,ZN
[Zn+2],SMILES,ACDLabs,10.04,71593,17631,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,71593,17631,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71593,17631,ZN
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,71610,17632,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71610,17632,PTR
DCWXELXMIBXGTH-LERKPKQADP,InChIKey,InChI,1.02b,71610,17632,PTR
"InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1/f/h11,13-14H",InChI,InChI,1.02b,71610,17632,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,71610,17632,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,71610,17632,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,71610,17632,PTR
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,71744,17640,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71744,17640,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,71744,17640,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,71744,17640,FMN
FVTCRASFADXXNN-DDLGOASUDN,InChIKey,InChI,1.02b,71744,17640,FMN
"InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H",InChI,InChI,1.02b,71744,17640,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,71744,17640,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,71792,17643,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71792,17643,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,71792,17643,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,71792,17643,FMN
FVTCRASFADXXNN-DDLGOASUDN,InChIKey,InChI,1.02b,71792,17643,FMN
"InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H",InChI,InChI,1.02b,71792,17643,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,71792,17643,FMN
InChI=1S/Mg/q+2,InChI,InChI,1.03,71947,17652,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,71947,17652,MG
[Mg++],SMILES,CACTVS,3.341,71947,17652,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,71947,17652,MG
[Mg+2],SMILES,ACDLabs,10.04,71947,17652,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,71947,17652,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,71947,17652,MG
CC=O,SMILES,CACTVS,3.341,72034,17657,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,72034,17657,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,72034,17657,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72034,17657,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,72034,17657,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,72034,17657,ACE
O=CC,SMILES,ACDLabs,10.04,72034,17657,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,72035,17657,NH2
N,SMILES,ACDLabs,10.04,72035,17657,NH2
[NH2],SMILES,CACTVS,3.341,72035,17657,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,72035,17657,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,72035,17657,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72035,17657,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,72035,17657,NH2
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,72036,17657,MK8
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,72036,17657,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,72036,17657,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,72036,17657,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.02,72036,17657,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.02,72036,17657,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,72036,17657,MK8
CC=O,SMILES,CACTVS,3.341,72055,17658,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,72055,17658,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,72055,17658,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72055,17658,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,72055,17658,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,72055,17658,ACE
O=CC,SMILES,ACDLabs,10.04,72055,17658,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,72056,17658,NH2
N,SMILES,ACDLabs,10.04,72056,17658,NH2
[NH2],SMILES,CACTVS,3.341,72056,17658,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,72056,17658,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,72056,17658,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72056,17658,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,72056,17658,NH2
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,72057,17658,MK8
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,72057,17658,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,72057,17658,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,72057,17658,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.02,72057,17658,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.02,72057,17658,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,72057,17658,MK8
CC=O,SMILES,CACTVS,3.341,72076,17659,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,72076,17659,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,72076,17659,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72076,17659,ACE
IKHGUXGNUITLKF-UHFFFAOYAB,InChIKey,InChI,1.02b,72076,17659,ACE
"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.02b,72076,17659,ACE
O=CC,SMILES,ACDLabs,10.04,72076,17659,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,72077,17659,NH2
[NH2],SMILES,CACTVS,3.341,72077,17659,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,72077,17659,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,72077,17659,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72077,17659,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,72077,17659,NH2
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,72078,17659,MK8
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,72078,17659,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,72078,17659,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,72078,17659,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.02,72078,17659,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.02,72078,17659,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,72078,17659,MK8
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,72111,17660,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72111,17660,ADP
"InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2",InChI,InChI,1.02b,72111,17660,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,72111,17660,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,72111,17660,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,72111,17660,ADP
XTWYTFMLZFPYCI-PMDNFNIXDW,InChIKey,InChI,1.02b,72111,17660,ADP
[H]N=C(N)NCCCC(C(=O)O)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,72245,17669,GND
[H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72245,17669,GND
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1",InChI,InChI,1.03,72245,17669,GND
NC(=N)NCCC[C@H]([NH3+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,72245,17669,GND
NC(=N)NCCC[CH]([NH3+])C(O)=O,SMILES,CACTVS,3.341,72245,17669,GND
O=C(O)C(CCCNC(=[N@H])N)[NH3+],SMILES,ACDLabs,10.04,72245,17669,GND
ODKSFYDXXFIFQN-BYPYZUCNSA-O,InChIKey,InChI,1.03,72245,17669,GND
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,72306,17671,5GP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72306,17671,5GP
"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,72306,17671,5GP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,72306,17671,5GP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,72306,17671,5GP
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O,SMILES,ACDLabs,10.04,72306,17671,5GP
RQFCJASXJCIDSX-UUOKFMHZSA-N,InChIKey,InChI,1.03,72306,17671,5GP
InChI=1/Zn/q+2,InChI,InChI,1.02b,72325,17672,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,72325,17672,ZN
[Zn++],SMILES,CACTVS,3.341,72325,17672,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,72325,17672,ZN
[Zn+2],SMILES,ACDLabs,10.04,72325,17672,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,72325,17672,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72325,17672,ZN
CN(C)CCSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,72341,17673,M2L
CN(C)CCSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72341,17673,M2L
CN(C)CCSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,72341,17673,M2L
CN(C)CCSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,72341,17673,M2L
"InChI=1S/C7H16N2O2S/c1-9(2)3-4-12-5-6(8)7(10)11/h6H,3-5,8H2,1-2H3,(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,72341,17673,M2L
O=C(O)C(N)CSCCN(C)C,SMILES,ACDLabs,10.04,72341,17673,M2L
XLXDHBGRMHYTIO-LURJTMIESA-N,InChIKey,InChI,1.03,72341,17673,M2L
Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5,SMILES,OpenEye OEToolkits,1.7.0,72362,17674,SSR
Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,72362,17674,SSR
Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5,SMILES,CACTVS,3.370,72362,17674,SSR
Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5,SMILES_CANONICAL,CACTVS,3.370,72362,17674,SSR
"InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3",InChI,InChI,1.03,72362,17674,SSR
LWFGTVRNQYOUHL-UHFFFAOYSA-N,InChIKey,InChI,1.03,72362,17674,SSR
O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5,SMILES,ACDLabs,12.01,72362,17674,SSR
InChI=1/Mg/q+2,InChI,InChI,1.02b,72402,17678,MG
JLVVSXFLKOJNIY-UHFFFAOYAC,InChIKey,InChI,1.02b,72402,17678,MG
[Mg++],SMILES,CACTVS,3.341,72402,17678,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,72402,17678,MG
[Mg+2],SMILES,ACDLabs,10.04,72402,17678,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,72402,17678,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72402,17678,MG
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,72403,17678,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72403,17678,GNP
"InChI=1/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1/f/h14-15,20-21,23,25H,11H2",InChI,InChI,1.02b,72403,17678,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,72403,17678,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,72403,17678,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,72403,17678,GNP
UQABYHGXWYXDTK-SADWDOFADT,InChIKey,InChI,1.02b,72403,17678,GNP
InChI=1/Zn/q+2,InChI,InChI,1.02b,72419,17679,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,72419,17679,ZN
[Zn++],SMILES,CACTVS,3.341,72419,17679,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,72419,17679,ZN
[Zn+2],SMILES,ACDLabs,10.04,72419,17679,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,72419,17679,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72419,17679,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,72436,17680,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,72436,17680,ZN
[Zn++],SMILES,CACTVS,3.341,72436,17680,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,72436,17680,ZN
[Zn+2],SMILES,ACDLabs,10.04,72436,17680,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,72436,17680,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72436,17680,ZN
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,72437,17680,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72437,17680,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,72437,17680,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,72437,17680,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,72437,17680,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,72437,17680,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,72437,17680,PTR
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNC2=O,SMILES,OpenEye OEToolkits,1.5.0,72739,17697,DI
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CNC2=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,72739,17697,DI
"InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,72739,17697,DI
O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,72739,17697,DI
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23,SMILES_CANONICAL,CACTVS,3.341,72739,17697,DI
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23,SMILES,CACTVS,3.341,72739,17697,DI
PHNGFPPXDJJADG-RRKCRQDMSA-N,InChIKey,InChI,1.03,72739,17697,DI
InChI=1S/Zn/q+2,InChI,InChI,1.03,73041,17710,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,73041,17710,ZN
[Zn++],SMILES,CACTVS,3.341,73041,17710,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,73041,17710,ZN
[Zn+2],SMILES,ACDLabs,10.04,73041,17710,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,73041,17710,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73041,17710,ZN
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73042,17710,UQ8
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,SMILES,OpenEye OEToolkits,1.5.0,73042,17710,UQ8
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C,SMILES_CANONICAL,CACTVS,3.341,73042,17710,UQ8
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,SMILES,CACTVS,3.341,73042,17710,UQ8
ICFIZJQGJAJRSU-SGHXUWJISA-N,InChIKey,InChI,1.03,73042,17710,UQ8
"InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+",InChI,InChI,1.03,73042,17710,UQ8
O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C,SMILES,ACDLabs,10.04,73042,17710,UQ8
[Cu+],SMILES,ACDLabs,10.04,73149,17716,CU1
[Cu+],SMILES,CACTVS,3.341,73149,17716,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,73149,17716,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,73149,17716,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73149,17716,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,73149,17716,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,73149,17716,CU1
[Cu++],SMILES,CACTVS,3.341,73150,17716,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,73150,17716,CU
[Cu+2],SMILES,ACDLabs,10.04,73150,17716,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,73150,17716,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73150,17716,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,73150,17716,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,73150,17716,CU
InChI=1S/H2O/h1H2,InChI,InChI,1.03,73151,17716,HOH
O,SMILES,ACDLabs,10.04,73151,17716,HOH
O,SMILES,CACTVS,3.341,73151,17716,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,73151,17716,HOH
O,SMILES_CANONICAL,CACTVS,3.341,73151,17716,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73151,17716,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,73151,17716,HOH
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,73198,17718,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,73198,17718,CA
[Ca++],SMILES,CACTVS,3.341,73198,17718,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,73198,17718,CA
[Ca+2],SMILES,ACDLabs,10.04,73198,17718,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,73198,17718,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73198,17718,CA
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,73199,17718,THP
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73199,17718,THP
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,73199,17718,THP
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,73199,17718,THP
CSNCBOPUCJOHLS-XLPZGREQSA-N,InChIKey,InChI,1.03,73199,17718,THP
"InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,73199,17718,THP
O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,73199,17718,THP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,73274,17722,CA
[Ca++],SMILES,CACTVS,3.341,73274,17722,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,73274,17722,CA
[Ca+2],SMILES,ACDLabs,10.04,73274,17722,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,73274,17722,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73274,17722,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,73274,17722,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,73455,17732,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,73455,17732,ZN
[Zn++],SMILES,CACTVS,3.341,73455,17732,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,73455,17732,ZN
[Zn+2],SMILES,ACDLabs,10.04,73455,17732,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,73455,17732,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73455,17732,ZN
C1C(C2C(c3nc4c(n3C1O2)N=C(NC4=O)N)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.2,73782,17746,2LF
C1[C@@H]([C@H]2[C@H](c3nc4c(n3[C@@H]1O2)N=C(NC4=O)N)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,73782,17746,2LF
"InChI=1S/C10H12N5O7P/c11-10-13-7-4(9(17)14-10)12-8-6(22-23(18,19)20)5-2(16)1-3(21-5)15(7)8/h2-3,5-6,16H,1H2,(H2,18,19,20)(H3,11,13,14,17)/t2-,3+,5-,6+/m0/s1",InChI,InChI,1.03,73782,17746,2LF
NC1=Nc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.370,73782,17746,2LF
NC1=Nc2n3[CH]4C[CH](O)[CH](O4)[CH](O[P](O)(O)=O)c3nc2C(=O)N1,SMILES,CACTVS,3.370,73782,17746,2LF
O=P(O)(O)OC3c2nc1C(=O)NC(=Nc1n2C4OC3C(O)C4)N,SMILES,ACDLabs,12.01,73782,17746,2LF
WUVBJPHCDIFJHL-YELPUOMLSA-N,InChIKey,InChI,1.03,73782,17746,2LF
InChI=1S/Zn/q+2,InChI,InChI,1.03,73843,17749,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,73843,17749,ZN
[Zn++],SMILES,CACTVS,3.341,73843,17749,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,73843,17749,ZN
[Zn+2],SMILES,ACDLabs,10.04,73843,17749,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,73843,17749,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73843,17749,ZN
c1ccnc(c1)Cc2ccc3cccnc3c2O,SMILES,OpenEye OEToolkits,1.7.0,73844,17749,ZIN
c1ccnc(c1)Cc2ccc3cccnc3c2O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,73844,17749,ZIN
"InChI=1S/C15H12N2O/c18-15-12(10-13-5-1-2-8-16-13)7-6-11-4-3-9-17-14(11)15/h1-9,18H,10H2",InChI,InChI,1.03,73844,17749,ZIN
Oc1c(Cc2ccccn2)ccc3cccnc13,SMILES,CACTVS,3.352,73844,17749,ZIN
Oc1c(Cc2ccccn2)ccc3cccnc13,SMILES_CANONICAL,CACTVS,3.352,73844,17749,ZIN
Oc1c(ccc2cccnc12)Cc3ncccc3,SMILES,ACDLabs,11.02,73844,17749,ZIN
WLWQZKQFQNNCAP-UHFFFAOYSA-N,InChIKey,InChI,1.03,73844,17749,ZIN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,73866,1775,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73866,1775,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,73866,1775,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,73866,1775,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,73866,1775,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,73866,1775,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,73866,1775,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,73867,1775,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73867,1775,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,73867,1775,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,73867,1775,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,73867,1775,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,73867,1775,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,73867,1775,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,73907,17751,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,73907,17751,ZN
[Zn++],SMILES,CACTVS,3.341,73907,17751,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,73907,17751,ZN
[Zn+2],SMILES,ACDLabs,10.04,73907,17751,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,73907,17751,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,73907,17751,ZN
c1ccnc(c1)Cc2ccc3cccnc3c2O,SMILES,OpenEye OEToolkits,1.7.0,73908,17751,ZIN
c1ccnc(c1)Cc2ccc3cccnc3c2O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,73908,17751,ZIN
"InChI=1S/C15H12N2O/c18-15-12(10-13-5-1-2-8-16-13)7-6-11-4-3-9-17-14(11)15/h1-9,18H,10H2",InChI,InChI,1.03,73908,17751,ZIN
Oc1c(Cc2ccccn2)ccc3cccnc13,SMILES,CACTVS,3.352,73908,17751,ZIN
Oc1c(Cc2ccccn2)ccc3cccnc13,SMILES_CANONICAL,CACTVS,3.352,73908,17751,ZIN
Oc1c(ccc2cccnc12)Cc3ncccc3,SMILES,ACDLabs,11.02,73908,17751,ZIN
WLWQZKQFQNNCAP-UHFFFAOYSA-N,InChIKey,InChI,1.03,73908,17751,ZIN
CSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,74043,17757,SMC
CSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74043,17757,SMC
CSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,74043,17757,SMC
CSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,74043,17757,SMC
IDIDJDIHTAOVLG-VKHMYHEASA-N,InChIKey,InChI,1.03,74043,17757,SMC
"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,74043,17757,SMC
O=C(O)C(N)CSC,SMILES,ACDLabs,10.04,74043,17757,SMC
CSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,74078,17759,SMC
CSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74078,17759,SMC
CSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,74078,17759,SMC
CSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,74078,17759,SMC
IDIDJDIHTAOVLG-VKHMYHEASA-N,InChIKey,InChI,1.03,74078,17759,SMC
"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,74078,17759,SMC
O=C(O)C(N)CSC,SMILES,ACDLabs,10.04,74078,17759,SMC
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,74555,17785,GNP
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES,OpenEye OEToolkits,1.5.0,74213,17767,CHO
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74213,17767,CHO
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_CANONICAL,CACTVS,3.341,74213,17767,CHO
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,SMILES,CACTVS,3.341,74213,17767,CHO
GHCZAUBVMUEKKP-GYPHWSFCSA-N,InChIKey,InChI,1.03,74213,17767,CHO
"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",InChI,InChI,1.03,74213,17767,CHO
O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,SMILES,ACDLabs,10.04,74213,17767,CHO
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,74214,17767,GCH
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74214,17767,GCH
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,74214,17767,GCH
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,74214,17767,GCH
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",InChI,InChI,1.03,74214,17767,GCH
O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,74214,17767,GCH
RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,InChI,1.03,74214,17767,GCH
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,74270,1777,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74270,1777,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,74270,1777,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,74270,1777,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,74270,1777,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,74270,1777,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,74270,1777,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,74271,1777,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74271,1777,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,74271,1777,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,74271,1777,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,74271,1777,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,74271,1777,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,74271,1777,HEC
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,SMILES,OpenEye OEToolkits,1.7.0,74286,17770,3EV
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,74286,17770,3EV
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C,SMILES_CANONICAL,CACTVS,3.352,74286,17770,3EV
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C,SMILES,CACTVS,3.352,74286,17770,3EV
GMRQFYUYWCNGIN-GNVXBELXSA-N,InChIKey,InChI,1.03,74286,17770,3EV
"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1",InChI,InChI,1.03,74286,17770,3EV
OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3,SMILES,ACDLabs,11.02,74286,17770,3EV
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,74308,17771,CA
[Ca++],SMILES,CACTVS,3.341,74308,17771,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,74308,17771,CA
[Ca+2],SMILES,ACDLabs,10.04,74308,17771,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,74308,17771,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74308,17771,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,74308,17771,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,74326,17772,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,74326,17772,ZN
[Zn++],SMILES,CACTVS,3.341,74326,17772,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,74326,17772,ZN
[Zn+2],SMILES,ACDLabs,10.04,74326,17772,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,74326,17772,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74326,17772,ZN
InChI=1S/Mg/q+2,InChI,InChI,1.03,74554,17785,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,74554,17785,MG
[Mg++],SMILES,CACTVS,3.341,74554,17785,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,74554,17785,MG
[Mg+2],SMILES,ACDLabs,10.04,74554,17785,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,74554,17785,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74554,17785,MG
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,74555,17785,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74555,17785,GNP
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,74555,17785,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,74555,17785,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,74555,17785,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,74555,17785,GNP
ATUOYWHBWRKTHZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,74602,17788,TME
CCC,SMILES,ACDLabs,10.04,74602,17788,TME
CCC,SMILES,CACTVS,3.341,74602,17788,TME
CCC,SMILES,OpenEye OEToolkits,1.5.0,74602,17788,TME
CCC,SMILES_CANONICAL,CACTVS,3.341,74602,17788,TME
CCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74602,17788,TME
"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",InChI,InChI,1.03,74602,17788,TME
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,74632,1779,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74632,1779,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,74632,1779,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,74632,1779,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,74632,1779,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,74632,1779,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,74632,1779,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,74633,1779,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74633,1779,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,74633,1779,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,74633,1779,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,74633,1779,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,74633,1779,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,74633,1779,HEC
CCCCCC(C=CC=O)O,SMILES,OpenEye OEToolkits,1.5.0,74649,17790,HNE
CCCCC[C@H](C=CC=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74649,17790,HNE
CCCCC[C@@H](O)/C=C/C=O,SMILES_CANONICAL,CACTVS,3.341,74649,17790,HNE
CCCCC[CH](O)C=CC=O,SMILES,CACTVS,3.341,74649,17790,HNE
"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1",InChI,InChI,1.03,74649,17790,HNE
JVJFIQYAHPMBBX-VPIOIWJLSA-N,InChIKey,InChI,1.03,74649,17790,HNE
O=C/C=C/C(O)CCCCC,SMILES,ACDLabs,10.04,74649,17790,HNE
CCCCCC(C=CC=O)O,SMILES,OpenEye OEToolkits,1.5.0,74667,17791,HNE
CCCCC[C@H](C=CC=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74667,17791,HNE
CCCCC[C@@H](O)/C=C/C=O,SMILES_CANONICAL,CACTVS,3.341,74667,17791,HNE
CCCCC[CH](O)C=CC=O,SMILES,CACTVS,3.341,74667,17791,HNE
"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1",InChI,InChI,1.03,74667,17791,HNE
JVJFIQYAHPMBBX-VPIOIWJLSA-N,InChIKey,InChI,1.03,74667,17791,HNE
O=C/C=C/C(O)CCCCC,SMILES,ACDLabs,10.04,74667,17791,HNE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,74878,17806,CA
[Ca++],SMILES,CACTVS,3.341,74878,17806,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,74878,17806,CA
[Ca+2],SMILES,ACDLabs,10.04,74878,17806,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,74878,17806,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74878,17806,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,74878,17806,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,74899,17807,CA
[Ca++],SMILES,CACTVS,3.341,74899,17807,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,74899,17807,CA
[Ca+2],SMILES,ACDLabs,10.04,74899,17807,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,74899,17807,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74899,17807,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,74899,17807,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,74928,17808,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,74928,17808,ZN
[Zn++],SMILES,CACTVS,3.341,74928,17808,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,74928,17808,ZN
[Zn+2],SMILES,ACDLabs,10.04,74928,17808,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,74928,17808,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74928,17808,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,74995,1781,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74995,1781,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,74995,1781,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,74995,1781,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,74995,1781,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,74995,1781,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,74995,1781,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,74996,1781,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,74996,1781,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,74996,1781,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,74996,1781,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,74996,1781,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,74996,1781,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,74996,1781,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,75052,17812,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75052,17812,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,75052,17812,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,75052,17812,M3L
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75819,17851,MG
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,75052,17812,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,75052,17812,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,75052,17812,M3L
InChI=1S/Zn/q+2,InChI,InChI,1.03,75053,17812,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,75053,17812,ZN
[Zn++],SMILES,CACTVS,3.341,75053,17812,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,75053,17812,ZN
[Zn+2],SMILES,ACDLabs,10.04,75053,17812,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,75053,17812,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75053,17812,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,75072,17813,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,75072,17813,ZN
[Zn++],SMILES,CACTVS,3.341,75072,17813,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,75072,17813,ZN
[Zn+2],SMILES,ACDLabs,10.04,75072,17813,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,75072,17813,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75072,17813,ZN
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,75143,17817,RET
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,SMILES,OpenEye OEToolkits,1.7.0,75143,17817,RET
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.370,75143,17817,RET
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.370,75143,17817,RET
"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,75143,17817,RET
NCYCYZXNIZJOKI-OVSJKPMPSA-N,InChIKey,InChI,1.03,75143,17817,RET
O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,SMILES,ACDLabs,12.01,75143,17817,RET
InChI=1S/Zn/q+2,InChI,InChI,1.03,75268,17824,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,75268,17824,ZN
[Zn++],SMILES,CACTVS,3.341,75268,17824,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,75268,17824,ZN
[Zn+2],SMILES,ACDLabs,10.04,75268,17824,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,75268,17824,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75268,17824,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,75389,1783,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75389,1783,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,75389,1783,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,75389,1783,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,75389,1783,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,75389,1783,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,75389,1783,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,75390,1783,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75390,1783,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,75390,1783,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,75390,1783,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,75390,1783,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,75390,1783,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,75390,1783,HEC
CCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,75469,17834,VB1
CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75469,17834,VB1
CC[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,75469,17834,VB1
CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,75469,17834,VB1
"InChI=1S/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1",InChI,InChI,1.03,75469,17834,VB1
O=C(NC(C(=O)O)CC)C(NC(=O)CCCC(C(=O)O)N)CS,SMILES,ACDLabs,10.04,75469,17834,VB1
UATNWSMKVYUEOE-CIUDSAMLSA-N,InChIKey,InChI,1.03,75469,17834,VB1
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,75543,17838,IHP
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75543,17838,IHP
IMQLKJBTEOYOSI-GPIVLXJGSA-N,InChIKey,InChI,1.03,75543,17838,IHP
"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-",InChI,InChI,1.03,75543,17838,IHP
O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O,SMILES,ACDLabs,10.04,75543,17838,IHP
O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,75543,17838,IHP
O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O,SMILES,CACTVS,3.341,75543,17838,IHP
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,75674,17845,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75674,17845,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,75674,17845,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,75674,17845,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,75674,17845,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,75674,17845,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,75674,17845,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,75695,17846,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75695,17846,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,75695,17846,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,75695,17846,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,75695,17846,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,75695,17846,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,75695,17846,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,75716,17847,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75716,17847,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,75716,17847,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,75716,17847,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,75716,17847,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,75716,17847,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,75716,17847,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,75737,17848,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75737,17848,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,75737,17848,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,75737,17848,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,75737,17848,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,75737,17848,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,75737,17848,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,75758,17849,CA
[Ca++],SMILES,CACTVS,3.341,75758,17849,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,75758,17849,CA
[Ca+2],SMILES,ACDLabs,10.04,75758,17849,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,75758,17849,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75758,17849,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,75758,17849,CA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,75778,1785,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75778,1785,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,75778,1785,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,75778,1785,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,75778,1785,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,75778,1785,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,75778,1785,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,75779,1785,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75779,1785,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,75779,1785,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,75779,1785,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,75779,1785,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,75779,1785,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,75779,1785,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,75794,17850,CA
[Ca++],SMILES,CACTVS,3.341,75794,17850,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,75794,17850,CA
[Ca+2],SMILES,ACDLabs,10.04,75794,17850,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,75794,17850,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75794,17850,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,75794,17850,CA
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,75818,17851,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75818,17851,BEF
F[Be-](F)F,SMILES,ACDLabs,10.04,75818,17851,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,75818,17851,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,75818,17851,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,75818,17851,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,75818,17851,BEF
InChI=1S/Mg/q+2,InChI,InChI,1.03,75819,17851,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,75819,17851,MG
[Mg++],SMILES,CACTVS,3.341,75819,17851,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,75819,17851,MG
[Mg+2],SMILES,ACDLabs,10.04,75819,17851,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,75819,17851,MG
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,75840,17852,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75840,17852,BEF
F[Be-](F)F,SMILES,ACDLabs,10.04,75840,17852,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,75840,17852,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,75840,17852,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,75840,17852,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,75840,17852,BEF
InChI=1S/Mg/q+2,InChI,InChI,1.03,75841,17852,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,75841,17852,MG
[Mg++],SMILES,CACTVS,3.341,75841,17852,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,75841,17852,MG
[Mg+2],SMILES,ACDLabs,10.04,75841,17852,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,75841,17852,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75841,17852,MG
C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,75842,17852,BG6
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75842,17852,BG6
"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,75842,17852,BG6
NBSCHQHZLSJFNQ-VFUOTHLCSA-N,InChIKey,InChI,1.03,75842,17852,BG6
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,75842,17852,BG6
O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,75842,17852,BG6
O=P(O)(O)OCC1OC(O)C(O)C(O)C1O,SMILES,ACDLabs,10.04,75842,17852,BG6
InChI=1S/Zn/q+2,InChI,InChI,1.03,75938,17858,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,75938,17858,ZN
[Zn++],SMILES,CACTVS,3.341,75938,17858,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,75938,17858,ZN
[Zn+2],SMILES,ACDLabs,10.04,75938,17858,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,75938,17858,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,75938,17858,ZN
Cc1ccc2c(c1)C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.2,75958,17859,LHO
Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,75958,17859,LHO
Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.370,75958,17859,LHO
Cc1ccc2C(=S)N(C=Cc2c1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.370,75958,17859,LHO
"InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1",InChI,InChI,1.03,75958,17859,LHO
O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O,SMILES,ACDLabs,12.01,75958,17859,LHO
VWYVWCCRRCEFQM-BFHYXJOUSA-N,InChIKey,InChI,1.03,75958,17859,LHO
Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.2,75959,17859,MM7
Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,75959,17859,MM7
COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.370,75959,17859,MM7
COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2,SMILES,CACTVS,3.370,75959,17859,MM7
"InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1",InChI,InChI,1.03,75959,17859,MM7
IYWLAEKOIQXEIN-CYZMBNFOSA-N,InChIKey,InChI,1.03,75959,17859,MM7
O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O,SMILES,ACDLabs,12.01,75959,17859,MM7
CC=O,SMILES,CACTVS,3.341,76136,17868,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76136,17868,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76136,17868,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76136,17868,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76136,17868,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76136,17868,ACE
O=CC,SMILES,ACDLabs,10.04,76136,17868,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76137,17868,NH2
N,SMILES,ACDLabs,10.04,76137,17868,NH2
[NH2],SMILES,CACTVS,3.341,76137,17868,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76137,17868,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76137,17868,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76137,17868,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76137,17868,NH2
CC=O,SMILES,CACTVS,3.341,76156,17869,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76156,17869,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76156,17869,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76156,17869,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76156,17869,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76156,17869,ACE
O=CC,SMILES,ACDLabs,10.04,76156,17869,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76157,17869,NH2
N,SMILES,ACDLabs,10.04,76157,17869,NH2
[NH2],SMILES,CACTVS,3.341,76157,17869,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76157,17869,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76157,17869,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76157,17869,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76157,17869,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76158,17869,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76158,17869,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76158,17869,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76158,17869,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76158,17869,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76158,17869,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76158,17869,A2G
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,76176,1787,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76176,1787,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,76176,1787,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,76176,1787,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,76176,1787,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,76176,1787,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,76176,1787,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,76177,1787,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76177,1787,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,76177,1787,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,76177,1787,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,76177,1787,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,76177,1787,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,76177,1787,HEC
CC=O,SMILES,CACTVS,3.341,76192,17870,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76192,17870,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76192,17870,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76192,17870,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76192,17870,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76192,17870,ACE
O=CC,SMILES,ACDLabs,10.04,76192,17870,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76193,17870,NH2
N,SMILES,ACDLabs,10.04,76193,17870,NH2
[NH2],SMILES,CACTVS,3.341,76193,17870,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76193,17870,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76193,17870,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76193,17870,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76193,17870,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76194,17870,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76194,17870,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76194,17870,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76194,17870,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76194,17870,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76194,17870,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76194,17870,A2G
CC=O,SMILES,CACTVS,3.341,76213,17871,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76213,17871,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76213,17871,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76213,17871,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76213,17871,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76213,17871,ACE
O=CC,SMILES,ACDLabs,10.04,76213,17871,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76214,17871,NH2
N,SMILES,ACDLabs,10.04,76214,17871,NH2
[NH2],SMILES,CACTVS,3.341,76214,17871,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76214,17871,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76214,17871,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76214,17871,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76214,17871,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76215,17871,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76215,17871,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76215,17871,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76215,17871,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76215,17871,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76215,17871,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76215,17871,A2G
CC=O,SMILES,CACTVS,3.341,76234,17872,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76234,17872,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76234,17872,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76234,17872,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76234,17872,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76234,17872,ACE
O=CC,SMILES,ACDLabs,10.04,76234,17872,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76235,17872,NH2
N,SMILES,ACDLabs,10.04,76235,17872,NH2
[NH2],SMILES,CACTVS,3.341,76235,17872,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76235,17872,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76235,17872,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76235,17872,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76235,17872,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76236,17872,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76236,17872,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76236,17872,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76236,17872,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76236,17872,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76236,17872,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76236,17872,A2G
CC=O,SMILES,CACTVS,3.341,76255,17873,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76255,17873,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76255,17873,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76255,17873,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76255,17873,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76255,17873,ACE
O=CC,SMILES,ACDLabs,10.04,76255,17873,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76256,17873,NH2
N,SMILES,ACDLabs,10.04,76256,17873,NH2
[NH2],SMILES,CACTVS,3.341,76256,17873,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76256,17873,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76256,17873,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76256,17873,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76256,17873,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76257,17873,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76257,17873,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76257,17873,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76257,17873,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76257,17873,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76257,17873,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76257,17873,A2G
CC=O,SMILES,CACTVS,3.341,76276,17874,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76276,17874,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76276,17874,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76276,17874,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76276,17874,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76276,17874,ACE
O=CC,SMILES,ACDLabs,10.04,76276,17874,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76277,17874,NH2
N,SMILES,ACDLabs,10.04,76277,17874,NH2
[NH2],SMILES,CACTVS,3.341,76277,17874,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76277,17874,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76277,17874,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76277,17874,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76277,17874,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76278,17874,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76278,17874,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76278,17874,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76278,17874,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76278,17874,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76278,17874,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76278,17874,A2G
CC=O,SMILES,CACTVS,3.341,76297,17875,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76297,17875,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76297,17875,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76297,17875,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76297,17875,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76297,17875,ACE
O=CC,SMILES,ACDLabs,10.04,76297,17875,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76298,17875,NH2
N,SMILES,ACDLabs,10.04,76298,17875,NH2
[NH2],SMILES,CACTVS,3.341,76298,17875,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76298,17875,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76298,17875,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76298,17875,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76298,17875,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,76299,17875,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,76299,17875,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76299,17875,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76299,17875,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,76299,17875,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76299,17875,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,76299,17875,A2G
C1CCC(CC1)NCCS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,76430,17882,NHE
C1CCC(CC1)NCCS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76430,17882,NHE
"InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)",InChI,InChI,1.03,76430,17882,NHE
MKWKNSIESPFAQN-UHFFFAOYSA-N,InChIKey,InChI,1.03,76430,17882,NHE
O=S(=O)(O)CCNC1CCCCC1,SMILES,ACDLabs,10.04,76430,17882,NHE
O[S](=O)(=O)CCNC1CCCCC1,SMILES,CACTVS,3.341,76430,17882,NHE
O[S](=O)(=O)CCNC1CCCCC1,SMILES_CANONICAL,CACTVS,3.341,76430,17882,NHE
InChI=1S/Zn/q+2,InChI,InChI,1.03,76447,17883,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,76447,17883,ZN
[Zn++],SMILES,CACTVS,3.341,76447,17883,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,76447,17883,ZN
[Zn+2],SMILES,ACDLabs,10.04,76447,17883,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,76447,17883,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76447,17883,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,76474,17884,NH2
N,SMILES,ACDLabs,10.04,76474,17884,NH2
[NH2],SMILES,CACTVS,3.341,76474,17884,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,76474,17884,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,76474,17884,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76474,17884,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,76474,17884,NH2
CC=O,SMILES,CACTVS,3.341,76475,17884,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,76475,17884,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,76475,17884,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76475,17884,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,76475,17884,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,76475,17884,ACE
O=CC,SMILES,ACDLabs,10.04,76475,17884,ACE
InChI=1S/Zn/q+2,InChI,InChI,1.03,76476,17884,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,76476,17884,ZN
[Zn++],SMILES,CACTVS,3.341,76476,17884,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,76476,17884,ZN
[Zn+2],SMILES,ACDLabs,10.04,76476,17884,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,76476,17884,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76476,17884,ZN
"InChI=1S/C12H18N5O7P/c13-2-5-3-17(10-9(5)11(19)16-12(14)15-10)8-1-6(18)7(24-8)4-23-25(20,21)22/h3,6-8,18H,1-2,4,13H2,(H2,20,21,22)(H3,14,15,16,19)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,76499,17885,2LA
NCc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13,SMILES_CANONICAL,CACTVS,3.370,76499,17885,2LA
NCc1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13,SMILES,CACTVS,3.370,76499,17885,2LA
O=P(O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(c2)CN)CC3O,SMILES,ACDLabs,12.01,76499,17885,2LA
XWOYGAPHZUWPLY-XLPZGREQSA-N,InChIKey,InChI,1.03,76499,17885,2LA
c1c(c2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN,SMILES,OpenEye OEToolkits,1.7.2,76499,17885,2LA
c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,76499,17885,2LA
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,76517,17886,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76517,17886,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,76517,17886,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,76517,17886,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,76517,17886,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,76517,17886,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,76517,17886,PNS
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,76533,17887,A3A
c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76533,17887,A3A
"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m0/s1",InChI,InChI,1.03,76533,17887,A3A
KHWCHTKSEGGWEX-XVMARJQXSA-N,InChIKey,InChI,1.03,76533,17887,A3A
Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,76533,17887,A3A
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.341,76533,17887,A3A
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O,SMILES,ACDLabs,10.04,76533,17887,A3A
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,76555,17888,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,76555,17888,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76555,17888,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,76555,17888,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,76555,17888,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,76555,17888,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,76555,17888,SEP
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,76585,1789,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76585,1789,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,76585,1789,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,76585,1789,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,76585,1789,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,76585,1789,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,76585,1789,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,76586,1789,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76586,1789,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,76586,1789,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,76586,1789,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,76586,1789,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,76586,1789,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,76586,1789,HEC
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,76829,17902,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,76829,17902,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,76829,17902,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,76829,17902,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,76829,17902,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,76829,17902,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,76829,17902,NAG
CC(=O)NC1C(C(C(OC1OC)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,76830,17902,MAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76830,17902,MAG
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES_CANONICAL,CACTVS,3.341,76830,17902,MAG
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O,SMILES,CACTVS,3.341,76830,17902,MAG
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1",InChI,InChI,1.03,76830,17902,MAG
O=C(NC1C(O)C(O)C(OC1OC)CO)C,SMILES,ACDLabs,10.04,76830,17902,MAG
ZEVOCXOZYFLVKN-JGKVKWKGSA-N,InChIKey,InChI,1.03,76830,17902,MAG
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,76831,17902,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,76831,17902,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76831,17902,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,76831,17902,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,76831,17902,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,76831,17902,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,76831,17902,FUC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,76858,17903,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76858,17903,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,76858,17903,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,76858,17903,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,76858,17903,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,76858,17903,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,76858,17903,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,76877,17904,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76877,17904,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,76877,17904,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,76877,17904,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,76877,17904,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,76877,17904,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,76877,17904,HEC
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=S)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,76933,17907,SRA
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76933,17907,SRA
"InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,76933,17907,SRA
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,76933,17907,SRA
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=S)[CH](O)[CH]3O,SMILES,CACTVS,3.341,76933,17907,SRA
S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,76933,17907,SRA
UBCPYVAQZGCDJO-KQYNXXCUSA-N,InChIKey,InChI,1.03,76933,17907,SRA
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,76934,17907,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76934,17907,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,76934,17907,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,76934,17907,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,76934,17907,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,76934,17907,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,76934,17907,PNS
CC(CC(=O)O)(CC(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,76935,17907,MAH
CC(CC(=O)O)(CC(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76935,17907,MAH
CC(O)(CC(O)=O)CC(O)=O,SMILES,CACTVS,3.341,76935,17907,MAH
CC(O)(CC(O)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,76935,17907,MAH
"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",InChI,InChI,1.03,76935,17907,MAH
NPOAOTPXWNWTSH-UHFFFAOYSA-N,InChIKey,InChI,1.03,76935,17907,MAH
O=C(O)CC(O)(C)CC(=O)O,SMILES,ACDLabs,10.04,76935,17907,MAH
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,76987,1791,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76987,1791,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,76987,1791,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,76987,1791,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,76987,1791,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,76987,1791,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,76987,1791,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,76988,1791,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,76988,1791,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,76988,1791,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,76988,1791,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,76988,1791,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,76988,1791,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,76988,1791,M3L
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,77067,17914,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,77067,17914,ANI
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,77067,17914,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,77067,17914,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,77067,17914,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,77067,17914,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,77067,17914,ANI
CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES,OpenEye OEToolkits,1.7.0,77085,17915,LL5
CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,77085,17915,LL5
CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3,SMILES_CANONICAL,CACTVS,3.370,77085,17915,LL5
CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3,SMILES,CACTVS,3.370,77085,17915,LL5
"InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1",InChI,InChI,1.03,77085,17915,LL5
O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C,SMILES,ACDLabs,12.01,77085,17915,LL5
XUGKZTMKTMWUPY-ZDUSSCGKSA-N,InChIKey,InChI,1.03,77085,17915,LL5
InChI=1/Zn/q+2,InChI,InChI,1.02b,77244,17925,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,77244,17925,ZN
[Zn++],SMILES,CACTVS,3.341,77244,17925,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,77244,17925,ZN
[Zn+2],SMILES,ACDLabs,10.04,77244,17925,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,77244,17925,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77244,17925,ZN
CC(C12CC3CC(C1)CC(C3)C2)N,SMILES,OpenEye OEToolkits,1.5.0,77329,17929,RIM
C[C@H](C12CC3CC(C1)CC(C3)C2)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77329,17929,RIM
C[C@@H](N)C12CC3CC(CC(C3)C1)C2,SMILES_CANONICAL,CACTVS,3.341,77329,17929,RIM
C[CH](N)C12CC3CC(CC(C3)C1)C2,SMILES,CACTVS,3.341,77329,17929,RIM
"InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m1/s1",InChI,InChI,1.03,77329,17929,RIM
NC(C)C13CC2CC(CC(C1)C2)C3,SMILES,ACDLabs,10.04,77329,17929,RIM
UBCHPRBFMUDMNC-RMPHRYRLSA-N,InChIKey,InChI,1.03,77329,17929,RIM
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,77352,1793,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77352,1793,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,77352,1793,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,77352,1793,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,77352,1793,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,77352,1793,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,77352,1793,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,77353,1793,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77353,1793,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,77353,1793,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,77353,1793,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,77353,1793,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,77353,1793,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,77353,1793,M3L
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,77367,17930,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77367,17930,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,77367,17930,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,77367,17930,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,77367,17930,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,77367,17930,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,77367,17930,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,77385,17931,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77385,17931,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,77385,17931,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,77385,17931,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,77385,17931,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,77385,17931,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,77385,17931,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,77404,17932,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77404,17932,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,77404,17932,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,77404,17932,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,77404,17932,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,77404,17932,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,77404,17932,PTR
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,77563,17942,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77563,17942,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,77563,17942,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,77563,17942,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,77563,17942,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,77563,17942,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,77563,17942,PCA
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,77636,17946,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77636,17946,NAP
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,78054,17969,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,78054,17969,ACE
O=CC,SMILES,ACDLabs,10.04,78054,17969,ACE
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,77636,17946,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,77636,17946,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,77636,17946,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,77636,17946,NAP
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,77637,17946,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77637,17946,FOL
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,77637,17946,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,77637,17946,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,77637,17946,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,77637,17946,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,77637,17946,FOL
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES,OpenEye OEToolkits,1.5.0,77656,17947,HEB
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77656,17947,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.341,77656,17947,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,77656,17947,HEB
"InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,77656,17947,HEB
NEGHHAJBRZGUAY-ICENSXKYDL,InChIKey,InChI,1.02b,77656,17947,HEB
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,77713,1795,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77713,1795,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,77713,1795,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,77713,1795,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,77713,1795,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,77713,1795,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,77713,1795,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,77714,1795,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77714,1795,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,77714,1795,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,77714,1795,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,77714,1795,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,77714,1795,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,77714,1795,M3L
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,77794,17956,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,77794,17956,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,77794,17956,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,77794,17956,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,77794,17956,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,77794,17956,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,77794,17956,PCA
InChI=1S/Zn/q+2,InChI,InChI,1.03,78008,17967,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,78008,17967,ZN
[Zn++],SMILES,CACTVS,3.341,78008,17967,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,78008,17967,ZN
[Zn+2],SMILES,ACDLabs,10.04,78008,17967,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,78008,17967,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78008,17967,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,78031,17968,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,78031,17968,ZN
[Zn++],SMILES,CACTVS,3.341,78031,17968,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,78031,17968,ZN
[Zn+2],SMILES,ACDLabs,10.04,78031,17968,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,78031,17968,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78031,17968,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,78053,17969,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,78053,17969,ZN
[Zn++],SMILES,CACTVS,3.341,78053,17969,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,78053,17969,ZN
[Zn+2],SMILES,ACDLabs,10.04,78053,17969,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,78053,17969,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78053,17969,ZN
CC=O,SMILES,CACTVS,3.341,78054,17969,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,78054,17969,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,78054,17969,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78054,17969,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,78055,17969,NH2
N,SMILES,ACDLabs,10.04,78055,17969,NH2
[NH2],SMILES,CACTVS,3.341,78055,17969,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,78055,17969,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,78055,17969,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78055,17969,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,78055,17969,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,78073,1797,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78073,1797,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,78073,1797,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,78073,1797,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,78073,1797,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,78073,1797,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,78073,1797,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,78074,1797,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78074,1797,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,78074,1797,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,78074,1797,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,78074,1797,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,78074,1797,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,78074,1797,M3L
CC=O,SMILES,CACTVS,3.341,78090,17970,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,78090,17970,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,78090,17970,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78090,17970,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,78090,17970,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,78090,17970,ACE
O=CC,SMILES,ACDLabs,10.04,78090,17970,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,78091,17970,NH2
N,SMILES,ACDLabs,10.04,78091,17970,NH2
[NH2],SMILES,CACTVS,3.341,78091,17970,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,78091,17970,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,78091,17970,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78091,17970,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,78091,17970,NH2
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.2,78092,17970,AQN
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,78092,17970,AQN
"InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)",InChI,InChI,1.03,78092,17970,AQN
MMNWSHJJPDXKCH-UHFFFAOYSA-N,InChIKey,InChI,1.03,78092,17970,AQN
O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1,SMILES,CACTVS,3.370,78092,17970,AQN
O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1,SMILES_CANONICAL,CACTVS,3.370,78092,17970,AQN
O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3,SMILES,ACDLabs,12.01,78092,17970,AQN
InChI=1S/Zn/q+2,InChI,InChI,1.03,78093,17970,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,78093,17970,ZN
[Zn++],SMILES,CACTVS,3.341,78093,17970,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,78093,17970,ZN
[Zn+2],SMILES,ACDLabs,10.04,78093,17970,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,78093,17970,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78093,17970,ZN
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,78192,17973,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78192,17973,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,78192,17973,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,78192,17973,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,78192,17973,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,78192,17973,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,78192,17973,DAS
BWTOBMCYVACNJZ-KRWDZBQOSA-N,InChIKey,InChI,1.03,78229,17975,240
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4OC(C)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,78229,17975,240
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4O[C@@H](C)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78229,17975,240
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24,SMILES_CANONICAL,CACTVS,3.341,78229,17975,240
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](C)C(O)=O)c4cc(OC(F)(F)F)ccc24,SMILES,CACTVS,3.341,78229,17975,240
"InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1",InChI,InChI,1.03,78229,17975,240
O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C,SMILES,ACDLabs,10.04,78229,17975,240
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)OC(C)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,78248,17976,241
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)O[C@@H](C)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78248,17976,241
COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24,SMILES_CANONICAL,CACTVS,3.341,78248,17976,241
COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[CH](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24,SMILES,CACTVS,3.341,78248,17976,241
"InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1",InChI,InChI,1.03,78248,17976,241
O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C,SMILES,ACDLabs,10.04,78248,17976,241
OFCWBJAYEIROGZ-KRWDZBQOSA-N,InChIKey,InChI,1.03,78248,17976,241
BWTOBMCYVACNJZ-KRWDZBQOSA-N,InChIKey,InChI,1.03,78267,17977,240
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4OC(C)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,78267,17977,240
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4O[C@@H](C)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78267,17977,240
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24,SMILES_CANONICAL,CACTVS,3.341,78267,17977,240
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](C)C(O)=O)c4cc(OC(F)(F)F)ccc24,SMILES,CACTVS,3.341,78267,17977,240
"InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1",InChI,InChI,1.03,78267,17977,240
O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C,SMILES,ACDLabs,10.04,78267,17977,240
InChI=1S/Zn/q+2,InChI,InChI,1.03,78305,17979,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,78305,17979,ZN
[Zn++],SMILES,CACTVS,3.341,78305,17979,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,78305,17979,ZN
[Zn+2],SMILES,ACDLabs,10.04,78305,17979,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,78305,17979,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78305,17979,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,78368,17982,CA
[Ca++],SMILES,CACTVS,3.341,78368,17982,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,78368,17982,CA
[Ca+2],SMILES,ACDLabs,10.04,78368,17982,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,78368,17982,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78368,17982,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,78368,17982,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,78388,17983,CA
[Ca++],SMILES,CACTVS,3.341,78388,17983,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,78388,17983,CA
[Ca+2],SMILES,ACDLabs,10.04,78388,17983,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,78388,17983,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78388,17983,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,78388,17983,CA
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,78586,17995,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78586,17995,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,78586,17995,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,78586,17995,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,78586,17995,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,78586,17995,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,78586,17995,PNS
[Cd++],SMILES,CACTVS,3.341,78628,17997,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,78628,17997,CD
[Cd+2],SMILES,ACDLabs,10.04,78628,17997,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,78628,17997,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78628,17997,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,78628,17997,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,78628,17997,CD
CC(C(C(=O)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,78679,18,THC
C[C@H]([C@@H](C(=O)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78679,18,THC
C[C@@H](O)[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,78679,18,THC
C[CH](O)[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,78679,18,THC
"InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1",InChI,InChI,1.03,78679,18,THC
O=C(O)C(NC(=O)C)C(O)C,SMILES,ACDLabs,10.04,78679,18,THC
PEDXUVCGOLSNLQ-WUJLRWPWSA-N,InChIKey,InChI,1.03,78679,18,THC
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,78758,18002,4IP
[C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78758,18002,4IP
CIPFCGZLFXVXBG-CNWJWELYSA-N,InChIKey,InChI,1.03,78758,18002,4IP
"InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1",InChI,InChI,1.03,78758,18002,4IP
O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,78758,18002,4IP
O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O,SMILES,CACTVS,3.341,78758,18002,4IP
O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O,SMILES,ACDLabs,10.04,78758,18002,4IP
InChI=1S/Zn/q+2,InChI,InChI,1.03,78801,18004,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,78801,18004,ZN
[Zn++],SMILES,CACTVS,3.341,78801,18004,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,78801,18004,ZN
[Zn+2],SMILES,ACDLabs,10.04,78801,18004,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,78801,18004,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78801,18004,ZN
CNC(NCCC[C@H](N)C(O)=O)=NC,SMILES_CANONICAL,CACTVS,3.341,78825,18005,2MR
CNC(NCCC[CH](N)C(O)=O)=NC,SMILES,CACTVS,3.341,78825,18005,2MR
CNC(=NC)NCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,78825,18005,2MR
CN/C(=N/C)/NCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78825,18005,2MR
HVPFXCBJHIIJGS-LURJTMIESA-N,InChIKey,InChI,1.03,78825,18005,2MR
"InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1",InChI,InChI,1.03,78825,18005,2MR
O=C(O)C(N)CCCN\C(=N/C)NC,SMILES,ACDLabs,10.04,78825,18005,2MR
CNC(NCCC[C@H](N)C(O)=O)=NC,SMILES_CANONICAL,CACTVS,3.341,78846,18006,2MR
CNC(NCCC[CH](N)C(O)=O)=NC,SMILES,CACTVS,3.341,78846,18006,2MR
CNC(=NC)NCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,78846,18006,2MR
CN/C(=N/C)/NCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78846,18006,2MR
HVPFXCBJHIIJGS-LURJTMIESA-N,InChIKey,InChI,1.03,78846,18006,2MR
"InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1",InChI,InChI,1.03,78846,18006,2MR
O=C(O)C(N)CCCN\C(=N/C)NC,SMILES,ACDLabs,10.04,78846,18006,2MR
CN(C)C(=N)NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,78867,18007,DA2
CN(C)C(=N)NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,78867,18007,DA2
[H]N=C(NCCCC(C(=O)O)N)N(C)C,SMILES,OpenEye OEToolkits,1.5.0,78867,18007,DA2
[H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78867,18007,DA2
"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",InChI,InChI,1.03,78867,18007,DA2
O=C(O)C(N)CCCNC(=[N@H])N(C)C,SMILES,ACDLabs,10.04,78867,18007,DA2
YDGMGEXADBMOMJ-LURJTMIESA-N,InChIKey,InChI,1.03,78867,18007,DA2
CN(C)C(=N)NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,78888,18008,DA2
CN(C)C(=N)NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,78888,18008,DA2
[H]N=C(NCCCC(C(=O)O)N)N(C)C,SMILES,OpenEye OEToolkits,1.5.0,78888,18008,DA2
[H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,78888,18008,DA2
"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",InChI,InChI,1.03,78888,18008,DA2
O=C(O)C(N)CCCNC(=[N@H])N(C)C,SMILES,ACDLabs,10.04,78888,18008,DA2
YDGMGEXADBMOMJ-LURJTMIESA-N,InChIKey,InChI,1.03,78888,18008,DA2
InChI=1S/Mg/q+2,InChI,InChI,1.03,79157,18021,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,79157,18021,MG
[Mg++],SMILES,CACTVS,3.341,79157,18021,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,79157,18021,MG
[Mg+2],SMILES,ACDLabs,10.04,79157,18021,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,79157,18021,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79157,18021,MG
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,79204,18024,CMP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79204,18024,CMP
"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,79204,18024,CMP
IVOMOUWHDPKRLL-KQYNXXCUSA-N,InChIKey,InChI,1.03,79204,18024,CMP
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,79204,18024,CMP
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O,SMILES,CACTVS,3.341,79204,18024,CMP
O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O,SMILES,ACDLabs,10.04,79204,18024,CMP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,79235,18026,CA
[Ca++],SMILES,CACTVS,3.341,79235,18026,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,79235,18026,CA
[Ca+2],SMILES,ACDLabs,10.04,79235,18026,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,79235,18026,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79235,18026,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,79235,18026,CA
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,79287,18029,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79287,18029,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,79287,18029,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,79287,18029,FAD
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.03,79287,18029,FAD
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,79287,18029,FAD
VWWQXMAJTJZDQX-UYBVJOGSSA-N,InChIKey,InChI,1.03,79287,18029,FAD
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,79318,18031,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79318,18031,AP5
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,79318,18031,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,79318,18031,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,79318,18031,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,79318,18031,AP5
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,79339,18032,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79339,18032,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,79339,18032,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,79339,18032,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,79339,18032,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,79339,18032,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,79339,18032,PNS
InChI=1S/Zn/q+2,InChI,InChI,1.03,79664,18049,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,79664,18049,ZN
[Zn++],SMILES,CACTVS,3.341,79664,18049,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,79664,18049,ZN
[Zn+2],SMILES,ACDLabs,10.04,79664,18049,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,79664,18049,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79664,18049,ZN
c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2,SMILES,OpenEye OEToolkits,1.7.6,79682,18050,LLJ
c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,79682,18050,LLJ
C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2,SMILES,CACTVS,3.370,79682,18050,LLJ
C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2,SMILES_CANONICAL,CACTVS,3.370,79682,18050,LLJ
GAVOKMJEFXZQJQ-UHFFFAOYSA-R,InChIKey,InChI,1.03,79682,18050,LLJ
"InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4",InChI,InChI,1.03,79682,18050,LLJ
O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5,SMILES,ACDLabs,12.01,79682,18050,LLJ
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,79723,18052,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,79723,18052,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,79723,18052,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,79723,18052,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,79723,18052,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,79723,18052,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,79723,18052,PCA
c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,80139,18079,GMP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80139,18079,GMP
"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,80139,18079,GMP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,80139,18079,GMP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O,SMILES,CACTVS,3.341,80139,18079,GMP
NYHBQMYGNKIUIF-UUOKFMHZSA-N,InChIKey,InChI,1.03,80139,18079,GMP
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO,SMILES,ACDLabs,10.04,80139,18079,GMP
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,80156,1808,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80156,1808,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,80156,1808,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,80156,1808,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,80156,1808,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,80156,1808,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,80156,1808,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,80216,18082,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,80216,18082,CA
[Ca++],SMILES,CACTVS,3.341,80216,18082,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,80216,18082,CA
[Ca+2],SMILES,ACDLabs,10.04,80216,18082,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,80216,18082,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80216,18082,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,80250,18084,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,80250,18084,CA
[Ca++],SMILES,CACTVS,3.341,80250,18084,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,80250,18084,CA
[Ca+2],SMILES,ACDLabs,10.04,80250,18084,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,80250,18084,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80250,18084,CA
C(C(C(=O)O)N)SN=O,SMILES,OpenEye OEToolkits,1.5.0,80335,18088,SNC
C([C@@H](C(=O)O)N)SN=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80335,18088,SNC
"InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m0/s1",InChI,InChI,1.03,80335,18088,SNC
N[C@@H](CSN=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,80335,18088,SNC
N[CH](CSN=O)C(O)=O,SMILES,CACTVS,3.341,80335,18088,SNC
O=C(O)C(N)CSN=O,SMILES,ACDLabs,10.04,80335,18088,SNC
XOWVFANEOZMPKG-REOHCLBHSA-N,InChIKey,InChI,1.03,80335,18088,SNC
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,80465,18094,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,80465,18094,ANI
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,80465,18094,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,80465,18094,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,80465,18094,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,80465,18094,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,80465,18094,ANI
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,80582,18099,CA
[Ca++],SMILES,CACTVS,3.341,80582,18099,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,80582,18099,CA
[Ca+2],SMILES,ACDLabs,10.04,80582,18099,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,80582,18099,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80582,18099,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,80582,18099,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,80621,18101,CA
[Ca++],SMILES,CACTVS,3.341,80621,18101,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,80621,18101,CA
[Ca+2],SMILES,ACDLabs,10.04,80621,18101,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,80621,18101,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80621,18101,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,80621,18101,CA
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,80657,18103,GSP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80657,18103,GSP
"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,80657,18103,GSP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,80657,18103,GSP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O,SMILES,CACTVS,3.341,80657,18103,GSP
S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,80657,18103,GSP
XOFLBQFBSOEHOG-UUOKFMHZSA-N,InChIKey,InChI,1.03,80657,18103,GSP
InChI=1S/Mg/q+2,InChI,InChI,1.03,80658,18103,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,80658,18103,MG
[Mg++],SMILES,CACTVS,3.341,80658,18103,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,80658,18103,MG
[Mg+2],SMILES,ACDLabs,10.04,80658,18103,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,80658,18103,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80658,18103,MG
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,80698,18105,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,80698,18105,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80698,18105,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,80698,18105,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,80698,18105,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,80698,18105,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,80698,18105,SEP
AZHWQKVREXJRBF-UHFFFAOYSA-N,InChIKey,InChI,1.03,80721,18106,3C3
CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N,SMILES,OpenEye OEToolkits,1.5.0,80721,18106,3C3
CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80721,18106,3C3
CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3,SMILES,CACTVS,3.341,80721,18106,3C3
CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3,SMILES_CANONICAL,CACTVS,3.341,80721,18106,3C3
"InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3",InChI,InChI,1.03,80721,18106,3C3
n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC,SMILES,ACDLabs,10.04,80721,18106,3C3
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,80722,18106,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,80722,18106,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,80722,18106,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,80722,18106,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,80722,18106,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,80722,18106,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,80722,18106,SEP
c1cc(ccc1\C=C\C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81022,18122,HC4
c1cc(ccc1C=CC(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,81022,18122,HC4
"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",InChI,InChI,1.03,81022,18122,HC4
NGSWKAQJJWESNS-ZZXKWVIFSA-N,InChIKey,InChI,1.03,81022,18122,HC4
O=C(O)/C=C/c1ccc(O)cc1,SMILES,ACDLabs,10.04,81022,18122,HC4
OC(=O)\C=C\c1ccc(O)cc1,SMILES_CANONICAL,CACTVS,3.341,81022,18122,HC4
OC(=O)C=Cc1ccc(O)cc1,SMILES,CACTVS,3.341,81022,18122,HC4
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,SMILES,OpenEye OEToolkits,1.5.0,81072,18125,BTN
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81072,18125,BTN
"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",InChI,InChI,1.03,81072,18125,BTN
O=C1NC2C(SCC2N1)CCCCC(=O)O,SMILES,ACDLabs,10.04,81072,18125,BTN
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,SMILES_CANONICAL,CACTVS,3.341,81072,18125,BTN
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12,SMILES,CACTVS,3.341,81072,18125,BTN
YBJHBAHKTGYVGT-ZKWXMUAHSA-N,InChIKey,InChI,1.03,81072,18125,BTN
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,81243,18135,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,81243,18135,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,81243,18135,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,81243,18135,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,81243,18135,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,81243,18135,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,81243,18135,A2G
InChI=1S/Zn/q+2,InChI,InChI,1.03,81329,18142,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,81329,18142,ZN
[Zn++],SMILES,CACTVS,3.341,81329,18142,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,81329,18142,ZN
[Zn+2],SMILES,ACDLabs,10.04,81329,18142,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,81329,18142,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81329,18142,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,81387,18146,NH2
N,SMILES,ACDLabs,10.04,81387,18146,NH2
[NH2],SMILES,CACTVS,3.341,81387,18146,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,81387,18146,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,81387,18146,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81387,18146,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,81387,18146,NH2
CC=O,SMILES,CACTVS,3.341,81637,18159,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,81637,18159,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,81637,18159,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81637,18159,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,81637,18159,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,81637,18159,ACE
O=CC,SMILES,ACDLabs,10.04,81637,18159,ACE
CC=O,SMILES,CACTVS,3.341,81668,18160,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,81668,18160,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,81668,18160,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81668,18160,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,81668,18160,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,81668,18160,ACE
O=CC,SMILES,ACDLabs,10.04,81668,18160,ACE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,81833,18169,CA
[Ca++],SMILES,CACTVS,3.341,81833,18169,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,81833,18169,CA
[Ca+2],SMILES,ACDLabs,10.04,81833,18169,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,81833,18169,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,81833,18169,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,81833,18169,CA
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,81868,18170,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,81868,18170,ANI
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,81868,18170,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,81868,18170,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,81868,18170,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,81868,18170,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,81868,18170,ANI
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,82046,18182,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,82046,18182,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,82046,18182,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,82046,18182,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,82046,18182,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,82046,18182,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,82046,18182,PTR
InChI=1S/Zn/q+2,InChI,InChI,1.03,82226,18191,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,82226,18191,ZN
[Zn++],SMILES,CACTVS,3.341,82226,18191,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,82226,18191,ZN
[Zn+2],SMILES,ACDLabs,10.04,82226,18191,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,82226,18191,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,82226,18191,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,82252,18192,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,82252,18192,ZN
[Zn++],SMILES,CACTVS,3.341,82252,18192,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,82252,18192,ZN
[Zn+2],SMILES,ACDLabs,10.04,82252,18192,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,82252,18192,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,82252,18192,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,82324,18195,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,82324,18195,ZN
[Zn++],SMILES,CACTVS,3.341,82324,18195,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,82324,18195,ZN
[Zn+2],SMILES,ACDLabs,10.04,82324,18195,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,82324,18195,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,82324,18195,ZN
CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,82468,18202,ACO
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,82468,18202,ACO
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,82468,18202,ACO
CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,82468,18202,ACO
"InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1",InChI,InChI,1.03,82468,18202,ACO
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C,SMILES,ACDLabs,10.04,82468,18202,ACO
ZSLZBFCDCINBPY-ZSJPKINUSA-N,InChIKey,InChI,1.03,82468,18202,ACO
C[Se]CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,82469,18202,MSE
C[Se]CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,82469,18202,MSE
C[Se]CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,82469,18202,MSE
C[Se]CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,82469,18202,MSE
"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,82469,18202,MSE
O=C(O)C(N)CC[Se]C,SMILES,ACDLabs,10.04,82469,18202,MSE
RJFAYQIBOAGBLC-BYPYZUCNSA-N,InChIKey,InChI,1.03,82469,18202,MSE
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,82612,18210,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,82612,18210,ANI
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,82612,18210,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,82612,18210,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,82612,18210,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,82612,18210,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,82612,18210,ANI
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,83085,18230,CA
[Ca++],SMILES,CACTVS,3.341,83085,18230,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,83085,18230,CA
[Ca+2],SMILES,ACDLabs,10.04,83085,18230,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,83085,18230,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83085,18230,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,83085,18230,CA
C(CS)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,83086,18230,HCS
C(CS)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83086,18230,HCS
FFFHZYDWPBMWHY-VKHMYHEASA-N,InChIKey,InChI,1.03,83086,18230,HCS
"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,83086,18230,HCS
N[C@@H](CCS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,83086,18230,HCS
N[CH](CCS)C(O)=O,SMILES,CACTVS,3.341,83086,18230,HCS
O=C(O)C(N)CCS,SMILES,ACDLabs,10.04,83086,18230,HCS
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,83119,18231,CA
[Ca++],SMILES,CACTVS,3.341,83119,18231,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,83119,18231,CA
[Ca+2],SMILES,ACDLabs,10.04,83119,18231,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,83119,18231,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83119,18231,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,83119,18231,CA
CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4,SMILES,OpenEye OEToolkits,1.5.0,83204,18236,D1R
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4,SMILES_CANONICAL,CACTVS,3.341,83204,18236,D1R
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccc4,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83204,18236,D1R
CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4,SMILES,CACTVS,3.341,83204,18236,D1R
"InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1",InChI,InChI,1.03,83204,18236,D1R
O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)Cc4ccccc4,SMILES,ACDLabs,10.04,83204,18236,D1R
VZSXPUDQSLKVIR-JDXGNMNLSA-N,InChIKey,InChI,1.03,83204,18236,D1R
CC=O,SMILES,CACTVS,3.341,83239,18238,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,83239,18238,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,83239,18238,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83239,18238,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,83239,18238,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,83239,18238,ACE
O=CC,SMILES,ACDLabs,10.04,83239,18238,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,83240,18238,NH2
N,SMILES,ACDLabs,10.04,83240,18238,NH2
[NH2],SMILES,CACTVS,3.341,83240,18238,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,83240,18238,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,83240,18238,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83240,18238,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,83240,18238,NH2
c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,83241,18238,33B
c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl,SMILES,OpenEye OEToolkits,1.7.6,83241,18238,33B
ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O,SMILES,ACDLabs,12.01,83241,18238,33B
"InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+",InChI,InChI,1.03,83241,18238,33B
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O,SMILES,CACTVS,3.370,83241,18238,33B
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.370,83241,18238,33B
XGDZZBFDOAZUPI-QURGRASLSA-N,InChIKey,InChI,1.03,83241,18238,33B
"InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,83443,18251,GCP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,83443,18251,GCP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,83443,18251,GCP
O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,83443,18251,GCP
PHBDHXOBFUBCJD-KQYNXXCUSA-N,InChIKey,InChI,1.03,83443,18251,GCP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,83443,18251,GCP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83443,18251,GCP
"InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,83468,18252,GCP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,83468,18252,GCP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,83468,18252,GCP
O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,83468,18252,GCP
PHBDHXOBFUBCJD-KQYNXXCUSA-N,InChIKey,InChI,1.03,83468,18252,GCP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,83468,18252,GCP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83468,18252,GCP
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,83885,18282,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,83885,18282,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,83885,18282,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,83885,18282,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,83885,18282,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,83885,18282,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,83885,18282,MYR
InChI=1S/Zn/q+2,InChI,InChI,1.03,84127,18296,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,84127,18296,ZN
[Zn++],SMILES,CACTVS,3.341,84127,18296,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,84127,18296,ZN
[Zn+2],SMILES,ACDLabs,10.04,84127,18296,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,84127,18296,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84127,18296,ZN
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,84213,18300,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84213,18300,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,84213,18300,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,84213,18300,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,84213,18300,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,84213,18300,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,84213,18300,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,84249,18302,CA
[Ca++],SMILES,CACTVS,3.341,84249,18302,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,84249,18302,CA
[Ca+2],SMILES,ACDLabs,10.04,84249,18302,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,84249,18302,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84249,18302,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,84249,18302,CA
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,84306,18305,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,84306,18305,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,84306,18305,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,84306,18305,NAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,84306,18305,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,84306,18305,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,84306,18305,NAG
InChI=1S/Ni/q+2,InChI,InChI,1.03,84676,18326,NI
[Ni++],SMILES,CACTVS,3.341,84676,18326,NI
[Ni++],SMILES_CANONICAL,CACTVS,3.341,84676,18326,NI
[Ni+2],SMILES,ACDLabs,10.04,84676,18326,NI
[Ni+2],SMILES,OpenEye OEToolkits,1.5.0,84676,18326,NI
[Ni+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84676,18326,NI
VEQPNABPJHWNSG-UHFFFAOYSA-N,InChIKey,InChI,1.03,84676,18326,NI
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,84805,18333,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84805,18333,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,84805,18333,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,84805,18333,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,84805,18333,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,84805,18333,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,84805,18333,PTR
CC=O,SMILES,CACTVS,3.341,84843,18335,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,84843,18335,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,84843,18335,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84843,18335,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,84843,18335,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,84843,18335,ACE
O=CC,SMILES,ACDLabs,10.04,84843,18335,ACE
C1CC(=NN=C(N)N)CCC1=NN=C(N)N,SMILES,OpenEye OEToolkits,1.5.0,84844,18335,NHH
C1CC(=NN=C(N)N)CCC1=NN=C(N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,84844,18335,NHH
HEPQODZXYFHKOQ-FUJGBLOQSA-N,InChIKey,InChI,1.03,84844,18335,NHH
"InChI=1S/C8H16N8/c9-7(10)15-13-5-1-2-6(4-3-5)14-16-8(11)12/h1-4H2,(H4,9,10,15)(H4,11,12,16)/b13-5-,14-6+",InChI,InChI,1.03,84844,18335,NHH
NC(N)=N\N=C1\CC\C(CC1)=N/N=C(N)N,SMILES_CANONICAL,CACTVS,3.341,84844,18335,NHH
NC(N)=NN=C1CCC(CC1)=NN=C(N)N,SMILES,CACTVS,3.341,84844,18335,NHH
N(\N=C1/CC\C(=N\N=C(/N)N)CC1)=C(\N)N,SMILES,ACDLabs,10.04,84844,18335,NHH
InChI=1S/Zn/q+2,InChI,InChI,1.03,85597,18374,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,85597,18374,ZN
[Zn++],SMILES,CACTVS,3.341,85597,18374,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,85597,18374,ZN
[Zn+2],SMILES,ACDLabs,10.04,85597,18374,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,85597,18374,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,85597,18374,ZN
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,85665,18378,D6M
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,85665,18378,D6M
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,85665,18378,D6M
CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,85665,18378,D6M
O=C(NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,12.01,85665,18378,D6M
CCC1=C(c2cc3c(c(c([nH]3)cc4nc(c5c6c(c(c([nH]6)cc1n2)C)C(=O)C5C(=O)OC)C(C4C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C=C)C,SMILES,OpenEye OEToolkits,1.5.0,85687,18379,PHO
CCC/1=C(c2\cc/3\c(c(/c(/[nH]3)c/c4n/c(c/5\c6c(c(c([nH]6)\cc1/n2)C)C(=O)[C@@H]5C(=O)OC)/[C@H]([C@@H]4C)CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C=C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,85687,18379,PHO
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C,SMILES_CANONICAL,CACTVS,3.341,85687,18379,PHO
CCc1c(C)c2cc3[nH]c(cc4nc([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C,SMILES,CACTVS,3.341,85687,18379,PHO
CQIKWXUXPNUNDV-RCBXBCQGSA-N,InChIKey,InChI,1.03,85687,18379,PHO
"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1",InChI,InChI,1.03,85687,18379,PHO
O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c2nc(cc1c(c(c(n1)cc5nc(cc4c(c3C(=O)C(C(=O)OC)c2c3n4)C)C(=C5C)CC)\C=C)C)C6C,SMILES,ACDLabs,10.04,85687,18379,PHO
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,85688,18379,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,85688,18379,ANI
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,85688,18379,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,85688,18379,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,85688,18379,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,85688,18379,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,85688,18379,ANI
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,85813,18388,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,85813,18388,CA
[Ca++],SMILES,CACTVS,3.341,85813,18388,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,85813,18388,CA
[Ca+2],SMILES,ACDLabs,10.04,85813,18388,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,85813,18388,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,85813,18388,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,85835,18389,CA
[Ca++],SMILES,CACTVS,3.341,85835,18389,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,85835,18389,CA
[Ca+2],SMILES,ACDLabs,10.04,85835,18389,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,85835,18389,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,85835,18389,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,85835,18389,CA
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,85893,18391,DGP
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,85893,18391,DGP
"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,85893,18391,DGP
LTFMZDNNPPEQNG-KVQBGUIXSA-N,InChIKey,InChI,1.03,85893,18391,DGP
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.370,85893,18391,DGP
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.370,85893,18391,DGP
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O,SMILES,ACDLabs,12.01,85893,18391,DGP
InChI=1S/Zn/q+2,InChI,InChI,1.03,86274,18414,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,86274,18414,ZN
[Zn++],SMILES,CACTVS,3.341,86274,18414,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,86274,18414,ZN
[Zn+2],SMILES,ACDLabs,10.04,86274,18414,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,86274,18414,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86274,18414,ZN
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES,OpenEye OEToolkits,1.5.0,86421,18422,HEB
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86421,18422,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.341,86421,18422,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,86421,18422,HEB
"InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,86421,18422,HEB
NEGHHAJBRZGUAY-ICENSXKYDL,InChIKey,InChI,1.02b,86421,18422,HEB
[C-]#[O+],SMILES,CACTVS,3.341,86422,18422,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,86422,18422,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,86422,18422,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86422,18422,CMO
InChI=1S/CO/c1-2,InChI,InChI,1.03,86422,18422,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,86422,18422,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,86422,18422,CMO
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES,OpenEye OEToolkits,1.5.0,86449,18423,HEB
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86449,18423,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.341,86449,18423,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,86449,18423,HEB
"InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,86449,18423,HEB
NEGHHAJBRZGUAY-ICENSXKYDL,InChIKey,InChI,1.02b,86449,18423,HEB
[C-]#N,SMILES,ACDLabs,10.04,86450,18423,CYN
[C-]#N,SMILES,CACTVS,3.341,86450,18423,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,86450,18423,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,86450,18423,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86450,18423,CYN
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,86450,18423,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,86450,18423,CYN
[C-]#N,SMILES,ACDLabs,10.04,86477,18424,CYN
[C-]#N,SMILES,CACTVS,3.341,86477,18424,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,86477,18424,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,86477,18424,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86477,18424,CYN
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,86477,18424,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,86477,18424,CYN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,86478,18424,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,86478,18424,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,86478,18424,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,86478,18424,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,86478,18424,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,86478,18424,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,86478,18424,HEM
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,86500,18425,CA
[Ca++],SMILES,CACTVS,3.341,86500,18425,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,86500,18425,CA
[Ca+2],SMILES,ACDLabs,10.04,86500,18425,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,86500,18425,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86500,18425,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,86500,18425,CA
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.5.0,86535,18427,CFL
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86535,18427,CFL
"InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1",InChI,InChI,1.03,86535,18427,CFL
KTAATIGPZHTGOP-PXBUCIJWSA-N,InChIKey,InChI,1.03,86535,18427,CFL
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F,SMILES_CANONICAL,CACTVS,3.341,86535,18427,CFL
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F,SMILES,CACTVS,3.341,86535,18427,CFL
O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(O)O,SMILES,ACDLabs,10.04,86535,18427,CFL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,86536,18427,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86536,18427,GFL
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,86536,18427,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,86536,18427,GFL
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,86536,18427,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,86536,18427,GFL
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,86536,18427,GFL
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.7.0,86537,18427,A5O
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,86537,18427,A5O
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1",InChI,InChI,1.03,86537,18427,A5O
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3O,SMILES_CANONICAL,CACTVS,3.352,86537,18427,A5O
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.352,86537,18427,A5O
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,11.02,86537,18427,A5O
UDMBCSSLTHHNCD-UHTZMRCNSA-N,InChIKey,InChI,1.03,86537,18427,A5O
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,86538,18427,UAR
C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86538,18427,UAR
DJJCXFVJDGTHFX-CCXZUQQUSA-N,InChIKey,InChI,1.03,86538,18427,UAR
"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1",InChI,InChI,1.03,86538,18427,UAR
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,86538,18427,UAR
O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,86538,18427,UAR
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,86538,18427,UAR
c1nc(c2c(n1)n3c(n2)C(C4C(CC3O4)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.7.6,86614,18430,02I
c1nc(c2c(n1)n3c(n2)[C@@H]([C@@H]4[C@H](C[C@H]3O4)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,86614,18430,02I
CFRPMSDTAMOMAA-VYFZPWGTSA-N,InChIKey,InChI,1.03,86614,18430,02I
"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1",InChI,InChI,1.03,86614,18430,02I
Nc1ncnc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc12,SMILES_CANONICAL,CACTVS,3.370,86614,18430,02I
Nc1ncnc2n3[CH]4C[CH](O)[CH](O4)[CH](O[P](O)(O)=O)c3nc12,SMILES,CACTVS,3.370,86614,18430,02I
O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4,SMILES,ACDLabs,12.01,86614,18430,02I
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,86784,18439,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,86784,18439,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,86784,18439,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,86784,18439,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,86784,18439,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,86784,18439,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,86784,18439,ALY
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,87132,18461,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,87132,18461,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,87132,18461,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,87132,18461,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,87132,18461,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,87132,18461,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87132,18461,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,87133,18461,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,87133,18461,MG
[Mg+2],SMILES,ACDLabs,10.04,87133,18461,MG
[Mg++],SMILES,CACTVS,3.341,87133,18461,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,87133,18461,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,87133,18461,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87133,18461,MG
InChI=1S/H2O/h1H2,InChI,InChI,1.03,87134,18461,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,87134,18461,HOH
O,SMILES,ACDLabs,10.04,87134,18461,HOH
O,SMILES,CACTVS,3.341,87134,18461,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,87134,18461,HOH
O,SMILES_CANONICAL,CACTVS,3.341,87134,18461,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87134,18461,HOH
InChI=1S/Zn/q+2,InChI,InChI,1.03,87158,18462,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,87158,18462,ZN
[Zn++],SMILES,CACTVS,3.341,87158,18462,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,87158,18462,ZN
[Zn+2],SMILES,ACDLabs,10.04,87158,18462,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,87158,18462,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87158,18462,ZN
InChI=1S/Cu/q+1,InChI,InChI,1.03,87375,18470,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,87375,18470,CU1
[Cu+],SMILES,ACDLabs,10.04,87375,18470,CU1
[Cu+],SMILES,CACTVS,3.341,87375,18470,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,87375,18470,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,87375,18470,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87375,18470,CU1
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O,SMILES,OpenEye OEToolkits,1.5.0,87419,18473,U46
CCCCC[C@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87419,18473,U46
CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,87419,18473,U46
CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O,SMILES,CACTVS,3.341,87419,18473,U46
"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1",InChI,InChI,1.03,87419,18473,U46
LQANGKSBLPMBTJ-ZESXDWFFSA-N,InChIKey,InChI,1.03,87419,18473,U46
O=C(O)CCC\C=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1,SMILES,ACDLabs,10.04,87419,18473,U46
CN(C)C(=N)NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,87703,18490,DA2
CN(C)C(=N)NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,87703,18490,DA2
[H]N=C(NCCCC(C(=O)O)N)N(C)C,SMILES,OpenEye OEToolkits,1.5.0,87703,18490,DA2
[H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87703,18490,DA2
"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",InChI,InChI,1.03,87703,18490,DA2
O=C(O)C(N)CCCNC(=[N@H])N(C)C,SMILES,ACDLabs,10.04,87703,18490,DA2
YDGMGEXADBMOMJ-LURJTMIESA-N,InChIKey,InChI,1.03,87703,18490,DA2
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,SMILES,OpenEye OEToolkits,1.5.0,87761,18493,UQ1
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,87761,18493,UQ1
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C,SMILES,CACTVS,3.341,87761,18493,UQ1
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C,SMILES_CANONICAL,CACTVS,3.341,87761,18493,UQ1
"InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3",InChI,InChI,1.03,87761,18493,UQ1
O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)C,SMILES,ACDLabs,10.04,87761,18493,UQ1
SOECUQMRSRVZQQ-UHFFFAOYSA-N,InChIKey,InChI,1.03,87761,18493,UQ1
[Cu++],SMILES,CACTVS,3.341,88101,18509,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,88101,18509,CU
[Cu+2],SMILES,ACDLabs,10.04,88101,18509,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,88101,18509,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88101,18509,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,88101,18509,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,88101,18509,CU
InChI=1S/Zn/q+2,InChI,InChI,1.03,88184,18514,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,88184,18514,ZN
[Zn++],SMILES,CACTVS,3.341,88184,18514,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,88184,18514,ZN
[Zn+2],SMILES,ACDLabs,10.04,88184,18514,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,88184,18514,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88184,18514,ZN
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,88261,18518,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,88261,18518,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88261,18518,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,88261,18518,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,88261,18518,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,88261,18518,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,88261,18518,SEP
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES,CACTVS,3.352,88303,18520,DPV
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES_CANONICAL,CACTVS,3.352,88303,18520,DPV
CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,88303,18520,DPV
CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,SMILES,OpenEye OEToolkits,1.7.0,88303,18520,DPV
"InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3",InChI,InChI,1.03,88303,18520,DPV
QBHFVMDLPTZDOI-UHFFFAOYSA-N,InChIKey,InChI,1.03,88303,18520,DPV
C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,88388,18524,IGU
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,88388,18524,IGU
GEQDRKVFKBSPSW-KVQBGUIXSA-N,InChIKey,InChI,1.03,88388,18524,IGU
"InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,88388,18524,IGU
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=NC(=O)N1,SMILES_CANONICAL,CACTVS,3.385,88388,18524,IGU
NC1=C2N=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1,SMILES,CACTVS,3.385,88388,18524,IGU
P(=O)(O)(O)OCC1OC(CC1O)N2C=NC3=C(N)NC(=O)N=C23,SMILES,ACDLabs,12.01,88388,18524,IGU
InChI=1S/Zn/q+2,InChI,InChI,1.03,88410,18526,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,88410,18526,ZN
[Zn++],SMILES,CACTVS,3.341,88410,18526,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,88410,18526,ZN
[Zn+2],SMILES,ACDLabs,10.04,88410,18526,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,88410,18526,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88410,18526,ZN
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,88472,18529,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88472,18529,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,88472,18529,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,88472,18529,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,88472,18529,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,88472,18529,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,88472,18529,GDP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,88623,18537,NH2
N,SMILES,ACDLabs,10.04,88623,18537,NH2
[NH2],SMILES,CACTVS,3.341,88623,18537,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,88623,18537,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,88623,18537,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88623,18537,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,88623,18537,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,88638,18538,NH2
N,SMILES,ACDLabs,10.04,88638,18538,NH2
[NH2],SMILES,CACTVS,3.341,88638,18538,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,88638,18538,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,88638,18538,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88638,18538,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,88638,18538,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,88775,18545,CA
[Ca++],SMILES,CACTVS,3.341,88775,18545,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,88775,18545,CA
[Ca+2],SMILES,ACDLabs,10.04,88775,18545,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,88775,18545,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88775,18545,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,88775,18545,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,88808,18546,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,88808,18546,ZN
[Zn++],SMILES,CACTVS,3.341,88808,18546,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,88808,18546,ZN
[Zn+2],SMILES,ACDLabs,10.04,88808,18546,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,88808,18546,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88808,18546,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,88925,18551,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,88925,18551,ZN
[Zn++],SMILES,CACTVS,3.341,88925,18551,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,88925,18551,ZN
[Zn+2],SMILES,ACDLabs,10.04,88925,18551,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,88925,18551,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,88925,18551,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,89018,18556,CA
[Ca++],SMILES,CACTVS,3.341,89018,18556,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,89018,18556,CA
[Ca+2],SMILES,ACDLabs,10.04,89018,18556,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,89018,18556,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89018,18556,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,89018,18556,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,89040,18557,CA
[Ca++],SMILES,CACTVS,3.341,89040,18557,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,89040,18557,CA
[Ca+2],SMILES,ACDLabs,10.04,89040,18557,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,89040,18557,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89040,18557,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,89040,18557,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,89094,18559,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,89094,18559,ZN
[Zn++],SMILES,CACTVS,3.341,89094,18559,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,89094,18559,ZN
[Zn+2],SMILES,ACDLabs,10.04,89094,18559,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,89094,18559,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89094,18559,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,89331,18570,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,89331,18570,ZN
[Zn++],SMILES,CACTVS,3.341,89331,18570,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,89331,18570,ZN
[Zn+2],SMILES,ACDLabs,10.04,89331,18570,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,89331,18570,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89331,18570,ZN
InChI=1S/Mg/q+2,InChI,InChI,1.03,89374,18572,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,89374,18572,MG
[Mg++],SMILES,CACTVS,3.341,89374,18572,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,89374,18572,MG
[Mg+2],SMILES,ACDLabs,10.04,89374,18572,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,89374,18572,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89374,18572,MG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,89394,18573,CA
[Ca++],SMILES,CACTVS,3.341,89394,18573,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,89394,18573,CA
[Ca+2],SMILES,ACDLabs,10.04,89394,18573,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,89394,18573,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89394,18573,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,89394,18573,CA
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,89491,18579,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89491,18579,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,89491,18579,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,89491,18579,MLY
"InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1",InChI,InChI,1.03,89491,18579,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,89491,18579,MLY
XXEWFEBMSGLYBY-ZETCQYMHSA-N,InChIKey,InChI,1.03,89491,18579,MLY
InChI=1S/Zn/q+2,InChI,InChI,1.03,89639,18586,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,89639,18586,ZN
[Zn++],SMILES,CACTVS,3.341,89639,18586,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,89639,18586,ZN
[Zn+2],SMILES,ACDLabs,10.04,89639,18586,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,89639,18586,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89639,18586,ZN
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,89745,18591,VAL
CC(C)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89745,18591,VAL
CC(C)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,89745,18591,VAL
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,89745,18591,VAL
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,89745,18591,VAL
KZSNJWFQEVHDMF-BYPYZUCNSA-N,InChIKey,InChI,1.03,89745,18591,VAL
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,89745,18591,VAL
AVEWAPSZWXGLGF-HJQYOEGKSA-N,InChIKey,InChI,1.03,89789,18593,UPV
CC(C)(C)C(=O)OCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,89789,18593,UPV
CC(C)(C)C(=O)OCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,89789,18593,UPV
CC(C)(C)C(=O)OCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.370,89789,18593,UPV
CC(C)(C)C(=O)OCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O,SMILES,CACTVS,3.370,89789,18593,UPV
"InChI=1S/C15H23N2O11P/c1-15(2,3)13(20)26-7-25-11-10(19)8(6-27-29(22,23)24)28-12(11)17-5-4-9(18)16-14(17)21/h4-5,8,10-12,19H,6-7H2,1-3H3,(H,16,18,21)(H2,22,23,24)/t8-,10-,11-,12-/m1/s1",InChI,InChI,1.03,89789,18593,UPV
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(OCOC(=O)C(C)(C)C)C2O,SMILES,ACDLabs,12.01,89789,18593,UPV
CC(C)OC1C(C(C(C(O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,89828,18596,LVZ
CC(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,89828,18596,LVZ
CC(C)O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.370,89828,18596,LVZ
CC(C)O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O,SMILES,CACTVS,3.370,89828,18596,LVZ
"InChI=1S/C9H19NO11S2/c1-4(2)20-9-6(10-22(13,14)15)8(12)7(11)5(21-9)3-19-23(16,17)18/h4-12H,3H2,1-2H3,(H,13,14,15)(H,16,17,18)/t5-,6-,7-,8-,9+/m1/s1",InChI,InChI,1.03,89828,18596,LVZ
OLCFKZNXXBRVTA-OKNNCHMLSA-N,InChIKey,InChI,1.03,89828,18596,LVZ
O=S(=O)(O)OCC1OC(OC(C)C)C(NS(=O)(=O)O)C(O)C1O,SMILES,ACDLabs,12.01,89828,18596,LVZ
C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,89829,18596,SGN
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89829,18596,SGN
DQTRACMFIGDHSN-UKFBFLRUSA-N,InChIKey,InChI,1.03,89829,18596,SGN
"InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1",InChI,InChI,1.03,89829,18596,SGN
O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,89829,18596,SGN
O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O,SMILES,CACTVS,3.341,89829,18596,SGN
O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O,SMILES,ACDLabs,10.04,89829,18596,SGN
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,89830,18596,IDS
[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,89830,18596,IDS
COJBCAMFZDFGFK-VCSGLWQLSA-N,InChIKey,InChI,1.03,89830,18596,IDS
"InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1",InChI,InChI,1.03,89830,18596,IDS
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,89830,18596,IDS
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O,SMILES,CACTVS,3.341,89830,18596,IDS
O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O,SMILES,ACDLabs,10.04,89830,18596,IDS
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,90018,18603,BGC
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90018,18603,BGC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,90018,18603,BGC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,90018,18603,BGC
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,90018,18603,BGC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,90018,18603,BGC
WQZGKKKJIJFFOK-VFUOTHLCSA-N,InChIKey,InChI,1.03,90018,18603,BGC
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,90144,18609,BGC
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90144,18609,BGC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,90144,18609,BGC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,90144,18609,BGC
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,90144,18609,BGC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,90144,18609,BGC
WQZGKKKJIJFFOK-VFUOTHLCSA-N,InChIKey,InChI,1.03,90144,18609,BGC
Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N,SMILES,OpenEye OEToolkits,1.5.0,90455,18626,NT
Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90455,18626,NT
Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N,SMILES,CACTVS,3.341,90455,18626,NT
Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N,SMILES_CANONICAL,CACTVS,3.341,90455,18626,NT
IDBIFFKSXLYUOT-UHFFFAOYSA-N,InChIKey,InChI,1.03,90455,18626,NT
"InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)",InChI,InChI,1.03,90455,18626,NT
O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c2cc(NC(=O)CNC(=[N@H])N)cn2C,SMILES,ACDLabs,10.04,90455,18626,NT
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,90527,18629,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,90527,18629,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,90527,18629,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,90527,18629,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,90527,18629,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,90527,18629,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90527,18629,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,90528,18629,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,90528,18629,MG
[Mg++],SMILES,CACTVS,3.341,90528,18629,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,90528,18629,MG
[Mg+2],SMILES,ACDLabs,10.04,90528,18629,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,90528,18629,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90528,18629,MG
Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O,SMILES,ACDLabs,12.01,90529,18629,KOB
"InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)",InChI,InChI,1.03,90529,18629,KOB
XAWWYTYFOCONCK-UHFFFAOYSA-N,InChIKey,InChI,1.03,90529,18629,KOB
[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O,SMILES,CACTVS,3.370,90529,18629,KOB
[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.370,90529,18629,KOB
c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F,SMILES,OpenEye OEToolkits,1.7.6,90529,18629,KOB
c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90529,18629,KOB
InChI=1S/H2O/h1H2,InChI,InChI,1.03,90530,18629,HOH
O,SMILES,ACDLabs,10.04,90530,18629,HOH
O,SMILES,CACTVS,3.341,90530,18629,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,90530,18629,HOH
O,SMILES_CANONICAL,CACTVS,3.341,90530,18629,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90530,18629,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,90530,18629,HOH
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,90583,18632,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,90583,18632,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90583,18632,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,90583,18632,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,90583,18632,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,90583,18632,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,90583,18632,OLA
APKHJGDGWQDBGM-UHFFFAOYSA-N,InChIKey,InChI,1.03,90620,18633,0EC
COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3,SMILES,OpenEye OEToolkits,1.7.6,90620,18633,0EC
COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90620,18633,0EC
COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3,SMILES,CACTVS,3.370,90620,18633,0EC
COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3,SMILES_CANONICAL,CACTVS,3.370,90620,18633,0EC
"InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)",InChI,InChI,1.03,90620,18633,0EC
n1c(N)c3c(nc1N2CCNCC2)cc(OC)c(OC)c3,SMILES,ACDLabs,12.01,90620,18633,0EC
C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O,SMILES,OpenEye OEToolkits,1.7.6,90722,18638,LWM
C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90722,18638,LWM
"InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1",InChI,InChI,1.03,90722,18638,LWM
NC1=NC(=C(NC=O)C(=O)N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2,SMILES_CANONICAL,CACTVS,3.370,90722,18638,LWM
NC1=NC(=C(NC=O)C(=O)N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2,SMILES,CACTVS,3.370,90722,18638,LWM
O=C1C(NC=O)=C(N=C(N)N1)NC2CC(COP(=O)(O)O)C(O)C2,SMILES,ACDLabs,12.01,90722,18638,LWM
UQRLPMGPCBTFTR-QYNIQEEDSA-N,InChIKey,InChI,1.03,90722,18638,LWM
C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O,SMILES,OpenEye OEToolkits,1.7.6,90743,18639,LWM
C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90743,18639,LWM
"InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1",InChI,InChI,1.03,90743,18639,LWM
NC1=NC(=C(NC=O)C(=O)N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2,SMILES_CANONICAL,CACTVS,3.370,90743,18639,LWM
NC1=NC(=C(NC=O)C(=O)N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2,SMILES,CACTVS,3.370,90743,18639,LWM
O=C1C(NC=O)=C(N=C(N)N1)NC2CC(COP(=O)(O)O)C(O)C2,SMILES,ACDLabs,12.01,90743,18639,LWM
UQRLPMGPCBTFTR-QYNIQEEDSA-N,InChIKey,InChI,1.03,90743,18639,LWM
C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O,SMILES,OpenEye OEToolkits,1.7.6,90764,18640,LWM
C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,90764,18640,LWM
"InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1",InChI,InChI,1.03,90764,18640,LWM
NC1=NC(=C(NC=O)C(=O)N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2,SMILES_CANONICAL,CACTVS,3.370,90764,18640,LWM
NC1=NC(=C(NC=O)C(=O)N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2,SMILES,CACTVS,3.370,90764,18640,LWM
O=C1C(NC=O)=C(N=C(N)N1)NC2CC(COP(=O)(O)O)C(O)C2,SMILES,ACDLabs,12.01,90764,18640,LWM
UQRLPMGPCBTFTR-QYNIQEEDSA-N,InChIKey,InChI,1.03,90764,18640,LWM
InChI=1S/Zn/q+2,InChI,InChI,1.03,90803,18642,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,90803,18642,ZN
[Zn++],SMILES,CACTVS,3.341,90803,18642,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,90803,18642,ZN
[Zn+2],SMILES,ACDLabs,10.04,90803,18642,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,90803,18642,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90803,18642,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,90941,18650,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,90941,18650,ZN
[Zn++],SMILES,CACTVS,3.341,90941,18650,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,90941,18650,ZN
[Zn+2],SMILES,ACDLabs,10.04,90941,18650,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,90941,18650,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,90941,18650,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,91122,1866,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91122,1866,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,91122,1866,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,91122,1866,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,91122,1866,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,91122,1866,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,91122,1866,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,91198,18664,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,91198,18664,ZN
[Zn++],SMILES,CACTVS,3.341,91198,18664,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,91198,18664,ZN
[Zn+2],SMILES,ACDLabs,10.04,91198,18664,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,91198,18664,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91198,18664,ZN
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,91236,18666,DUP
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91236,18666,DUP
"InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,91236,18666,DUP
O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,91236,18666,DUP
O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,91236,18666,DUP
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O,SMILES,ACDLabs,10.04,91236,18666,DUP
XZLLMTSKYYYJLH-SHYZEUOFSA-N,InChIKey,InChI,1.03,91236,18666,DUP
CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,91256,18667,M7G
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91256,18667,M7G
CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N,SMILES_CANONICAL,CACTVS,3.341,91256,18667,M7G
CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N,SMILES,CACTVS,3.341,91256,18667,M7G
"InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,91256,18667,M7G
O=P(O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O,SMILES,ACDLabs,10.04,91256,18667,M7G
QQODJOAVWUWVHJ-KQYNXXCUSA-N,InChIKey,InChI,1.03,91256,18667,M7G
InChI=1S/Zn/q+2,InChI,InChI,1.03,91442,18677,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,91442,18677,ZN
[Zn++],SMILES,CACTVS,3.341,91442,18677,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,91442,18677,ZN
[Zn+2],SMILES,ACDLabs,10.04,91442,18677,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,91442,18677,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91442,18677,ZN
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,91570,18685,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91570,18685,AP5
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,91570,18685,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,91570,18685,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,91570,18685,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,91570,18685,AP5
InChI=1S/Zn/q+2,InChI,InChI,1.03,91622,18688,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,91622,18688,ZN
[Zn++],SMILES,CACTVS,3.341,91622,18688,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,91622,18688,ZN
[Zn+2],SMILES,ACDLabs,10.04,91622,18688,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,91622,18688,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91622,18688,ZN
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,91753,18695,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,91753,18695,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91753,18695,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,91753,18695,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,91753,18695,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,91753,18695,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,91753,18695,SEP
InChI=1S/Zn/q+2,InChI,InChI,1.03,91877,18700,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,91877,18700,ZN
[Zn++],SMILES,CACTVS,3.341,91877,18700,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,91877,18700,ZN
[Zn+2],SMILES,ACDLabs,10.04,91877,18700,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,91877,18700,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,91877,18700,ZN
c1ccc(c(c1)O)S,SMILES,OpenEye OEToolkits,1.7.6,91943,18703,HTS
c1ccc(c(c1)O)S,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,91943,18703,HTS
"InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",InChI,InChI,1.03,91943,18703,HTS
Oc1ccccc1S,SMILES,ACDLabs,12.01,91943,18703,HTS
Oc1ccccc1S,SMILES,CACTVS,3.370,91943,18703,HTS
Oc1ccccc1S,SMILES_CANONICAL,CACTVS,3.370,91943,18703,HTS
VMKYTRPNOVFCGZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,91943,18703,HTS
c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4,SMILES,OpenEye OEToolkits,1.7.6,91998,18706,A2Y
c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,91998,18706,A2Y
C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5,SMILES,CACTVS,3.370,91998,18706,A2Y
C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5,SMILES_CANONICAL,CACTVS,3.370,91998,18706,A2Y
"InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18-",InChI,InChI,1.03,91998,18706,A2Y
n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(CC(C3)C4)C5,SMILES,ACDLabs,12.01,91998,18706,A2Y
PBZWFIHUWUZQDJ-WXZYKRPKSA-O,InChIKey,InChI,1.03,91998,18706,A2Y
[Co++],SMILES,CACTVS,3.341,92041,18708,CO
[Co++],SMILES_CANONICAL,CACTVS,3.341,92041,18708,CO
[Co+2],SMILES,ACDLabs,10.04,92041,18708,CO
[Co+2],SMILES,OpenEye OEToolkits,1.5.0,92041,18708,CO
[Co+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92041,18708,CO
InChI=1S/Co/q+2,InChI,InChI,1.03,92041,18708,CO
XLJKHNWPARRRJB-UHFFFAOYSA-N,InChIKey,InChI,1.03,92041,18708,CO
[Cu++],SMILES,CACTVS,3.341,92042,18708,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,92042,18708,CU
[Cu+2],SMILES,ACDLabs,10.04,92042,18708,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,92042,18708,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92042,18708,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,92042,18708,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,92042,18708,CU
CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,92197,18715,PC8
CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92197,18715,PC8
CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC,SMILES_CANONICAL,CACTVS,3.341,92197,18715,PC8
CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC,SMILES,CACTVS,3.341,92197,18715,PC8
"InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1",InChI,InChI,1.03,92197,18715,PC8
O=C(OCC(OC(=O)CCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC,SMILES,ACDLabs,10.04,92197,18715,PC8
YHIXRNNWDBPKPW-JOCHJYFZSA-O,InChIKey,InChI,1.03,92197,18715,PC8
CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,92217,18716,8SP
CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,92217,18716,8SP
CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC,SMILES_CANONICAL,CACTVS,3.370,92217,18716,8SP
CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC,SMILES,CACTVS,3.370,92217,18716,8SP
"InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19H,3-17,23H2,1-2H3,(H,26,27)(H,28,29)/t18-,19+/m1/s1",InChI,InChI,1.03,92217,18716,8SP
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC)CCCCCCC,SMILES,ACDLabs,12.01,92217,18716,8SP
TWOCGGYLNFTSJO-MOPGFXCFSA-N,InChIKey,InChI,1.03,92217,18716,8SP
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,92383,18724,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92383,18724,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,92383,18724,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,92383,18724,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,92383,18724,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,92383,18724,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,92383,18724,FUC
C(CO)O,SMILES,OpenEye OEToolkits,1.5.0,92384,18724,EDO
C(CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92384,18724,EDO
"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI,InChI,1.03,92384,18724,EDO
LYCAIKOWRPUZTN-UHFFFAOYSA-N,InChIKey,InChI,1.03,92384,18724,EDO
OCCO,SMILES,ACDLabs,10.04,92384,18724,EDO
OCCO,SMILES,CACTVS,3.341,92384,18724,EDO
OCCO,SMILES_CANONICAL,CACTVS,3.341,92384,18724,EDO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,92622,18736,NH2
N,SMILES,ACDLabs,10.04,92622,18736,NH2
[NH2],SMILES,CACTVS,3.341,92622,18736,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,92622,18736,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,92622,18736,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92622,18736,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,92622,18736,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,92756,18749,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,92756,18749,ZN
[Zn++],SMILES,CACTVS,3.341,92756,18749,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,92756,18749,ZN
[Zn+2],SMILES,ACDLabs,10.04,92756,18749,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,92756,18749,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92756,18749,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,92788,18750,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,92788,18750,ZN
[Zn++],SMILES,CACTVS,3.341,92788,18750,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,92788,18750,ZN
[Zn+2],SMILES,ACDLabs,10.04,92788,18750,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,92788,18750,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92788,18750,ZN
CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl,SMILES,OpenEye OEToolkits,1.7.6,92843,18755,0R3
CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,92843,18755,0R3
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,97124,18967,ZN
CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3,SMILES_CANONICAL,CACTVS,3.370,92843,18755,0R3
CC[CH]([CH](C)O)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3,SMILES,CACTVS,3.370,92843,18755,0R3
"InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1",InChI,InChI,1.03,92843,18755,0R3
O=C(O)CC3(C(=O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C,SMILES,ACDLabs,12.01,92843,18755,0R3
YUALYRLIFVPOHL-VPLUBSIMSA-N,InChIKey,InChI,1.03,92843,18755,0R3
c1cc(cc(c1)N)CN,SMILES,OpenEye OEToolkits,1.5.0,92992,18762,DBP
c1cc(cc(c1)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,92992,18762,DBP
"InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2",InChI,InChI,1.03,92992,18762,DBP
NCc1cccc(N)c1,SMILES,CACTVS,3.341,92992,18762,DBP
NCc1cccc(N)c1,SMILES_CANONICAL,CACTVS,3.341,92992,18762,DBP
NCc1cc(N)ccc1,SMILES,ACDLabs,10.04,92992,18762,DBP
ZDBWYUOUYNQZBM-UHFFFAOYSA-N,InChIKey,InChI,1.03,92992,18762,DBP
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,93027,18764,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93027,18764,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,93027,18764,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,93027,18764,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,93027,18764,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,93027,18764,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,93027,18764,M3L
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,93141,18770,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93141,18770,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,93141,18770,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,93141,18770,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,93141,18770,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,93141,18770,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,93141,18770,FME
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,93161,18771,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93161,18771,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,93161,18771,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,93161,18771,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,93161,18771,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,93161,18771,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,93161,18771,FME
C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.5,93241,18775,OMP
C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,93241,18775,OMP
"InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,93241,18775,OMP
KYOBSHFOBAOFBF-XVFCMESISA-N,InChIKey,InChI,1.03,93241,18775,OMP
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O,SMILES_CANONICAL,CACTVS,3.385,93241,18775,OMP
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O,SMILES,CACTVS,3.385,93241,18775,OMP
O=C(O)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,93241,18775,OMP
InChI=1S/Zn/q+2,InChI,InChI,1.03,93301,18778,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,93301,18778,ZN
[Zn++],SMILES,CACTVS,3.341,93301,18778,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,93301,18778,ZN
[Zn+2],SMILES,ACDLabs,10.04,93301,18778,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,93301,18778,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93301,18778,ZN
CCCCCCC,SMILES,ACDLabs,10.04,93355,18780,HP6
CCCCCCC,SMILES,CACTVS,3.341,93355,18780,HP6
CCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,93355,18780,HP6
CCCCCCC,SMILES_CANONICAL,CACTVS,3.341,93355,18780,HP6
CCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93355,18780,HP6
IMNFDUFMRHMDMM-UHFFFAOYSA-N,InChIKey,InChI,1.03,93355,18780,HP6
"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI,InChI,1.03,93355,18780,HP6
CCCCCCC,SMILES,ACDLabs,10.04,93378,18781,HP6
CCCCCCC,SMILES,CACTVS,3.341,93378,18781,HP6
CCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,93378,18781,HP6
CCCCCCC,SMILES_CANONICAL,CACTVS,3.341,93378,18781,HP6
CCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93378,18781,HP6
IMNFDUFMRHMDMM-UHFFFAOYSA-N,InChIKey,InChI,1.03,93378,18781,HP6
"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI,InChI,1.03,93378,18781,HP6
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,93417,18783,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93417,18783,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,93417,18783,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,93417,18783,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,93417,18783,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,93417,18783,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,93417,18783,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,93433,18784,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93433,18784,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,93433,18784,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,93433,18784,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,93433,18784,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,93433,18784,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,93433,18784,PCA
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,93482,18787,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,93482,18787,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,93482,18787,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,93482,18787,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,93482,18787,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,93482,18787,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,93482,18787,HEM
CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES,CACTVS,3.341,93715,18800,ZNH
CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C,SMILES_CANONICAL,CACTVS,3.341,93715,18800,ZNH
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.5.0,93715,18800,ZNH
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93715,18800,ZNH
FUTVBRXUIKZACV-UMRYFLQFDI,InChIKey,InChI,1.02b,93715,18800,ZNH
"InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m/rC34H32N4O4Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31-16-32-24(10-12-34(41)42)20(6)28-15-30-22(8-2)18(4)27-14-29(21)35(25)43(36(27)30,37(26)31)38(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H",InChI,InChI,1.02b,93715,18800,ZNH
InChI=1S/Zn/q+2,InChI,InChI,1.03,93832,18806,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,93832,18806,ZN
[Zn++],SMILES,CACTVS,3.341,93832,18806,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,93832,18806,ZN
[Zn+2],SMILES,ACDLabs,10.04,93832,18806,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,93832,18806,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93832,18806,ZN
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,93963,18813,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,93963,18813,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,93963,18813,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,93963,18813,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,93963,18813,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,93963,18813,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,93963,18813,M3L
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,94015,18816,CA
[Ca++],SMILES,CACTVS,3.341,94015,18816,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,94015,18816,CA
[Ca+2],SMILES,ACDLabs,10.04,94015,18816,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,94015,18816,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,94015,18816,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,94015,18816,CA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,94261,18828,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,94261,18828,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,94261,18828,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,94261,18828,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,94261,18828,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,94261,18828,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,94261,18828,HEC
c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,94356,18833,33B
c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl,SMILES,OpenEye OEToolkits,1.7.6,94356,18833,33B
ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O,SMILES,ACDLabs,12.01,94356,18833,33B
"InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+",InChI,InChI,1.03,94356,18833,33B
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O,SMILES,CACTVS,3.370,94356,18833,33B
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.370,94356,18833,33B
XGDZZBFDOAZUPI-QURGRASLSA-N,InChIKey,InChI,1.03,94356,18833,33B
c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,94383,18834,33B
c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl,SMILES,OpenEye OEToolkits,1.7.6,94383,18834,33B
ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O,SMILES,ACDLabs,12.01,94383,18834,33B
"InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+",InChI,InChI,1.03,94383,18834,33B
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O,SMILES,CACTVS,3.370,94383,18834,33B
O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.370,94383,18834,33B
XGDZZBFDOAZUPI-QURGRASLSA-N,InChIKey,InChI,1.03,94383,18834,33B
c1cc2cccc3c2c(c1)NC(=O)N3C4CC(C(O4)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,94409,18835,D3N
c1cc2cccc3c2c(c1)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,94409,18835,D3N
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,95059,18862,GFL
"InChI=1S/C16H17N2O7P/c19-12-7-14(25-13(12)8-24-26(21,22)23)18-11-6-2-4-9-3-1-5-10(15(9)11)17-16(18)20/h1-6,12-14,19H,7-8H2,(H,17,20)(H2,21,22,23)/t12-,13+,14+/m0/s1",InChI,InChI,1.03,94409,18835,D3N
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34,SMILES_CANONICAL,CACTVS,3.370,94409,18835,D3N
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4cccc2c34,SMILES,CACTVS,3.370,94409,18835,D3N
O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1cccc2ccc3)CC4O,SMILES,ACDLabs,12.01,94409,18835,D3N
SQPAXPCPGSJUFJ-BFHYXJOUSA-N,InChIKey,InChI,1.03,94409,18835,D3N
InChI=1S/Zn/q+2,InChI,InChI,1.03,94528,18840,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,94528,18840,ZN
[Zn++],SMILES,CACTVS,3.341,94528,18840,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,94528,18840,ZN
[Zn+2],SMILES,ACDLabs,10.04,94528,18840,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,94528,18840,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,94528,18840,ZN
CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES,OpenEye OEToolkits,1.7.0,94639,18844,LL5
CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,94639,18844,LL5
CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3,SMILES_CANONICAL,CACTVS,3.370,94639,18844,LL5
CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3,SMILES,CACTVS,3.370,94639,18844,LL5
"InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1",InChI,InChI,1.03,94639,18844,LL5
O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C,SMILES,ACDLabs,12.01,94639,18844,LL5
XUGKZTMKTMWUPY-ZDUSSCGKSA-N,InChIKey,InChI,1.03,94639,18844,LL5
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,94716,18848,CA
[Ca++],SMILES,CACTVS,3.341,94716,18848,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,94716,18848,CA
[Ca+2],SMILES,ACDLabs,10.04,94716,18848,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,94716,18848,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,94716,18848,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,94716,18848,CA
C(C(C(=O)N)N)O,SMILES,OpenEye OEToolkits,1.5.0,94750,1885,SET
C([C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,94750,1885,SET
"InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1",InChI,InChI,1.03,94750,1885,SET
MGOGKPMIZGEGOZ-REOHCLBHSA-N,InChIKey,InChI,1.03,94750,1885,SET
N[C@@H](CO)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,94750,1885,SET
N[CH](CO)C(N)=O,SMILES,CACTVS,3.341,94750,1885,SET
O=C(N)C(N)CO,SMILES,ACDLabs,10.04,94750,1885,SET
C(C(C(=O)N)N)S,SMILES,OpenEye OEToolkits,1.5.0,95005,1886,CY3
C([C@@H](C(=O)N)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95005,1886,CY3
"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",InChI,InChI,1.03,95005,1886,CY3
N[C@@H](CS)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,95005,1886,CY3
N[CH](CS)C(N)=O,SMILES,CACTVS,3.341,95005,1886,CY3
O=C(N)C(N)CS,SMILES,ACDLabs,10.04,95005,1886,CY3
YEDNBEGNKOANMB-REOHCLBHSA-N,InChIKey,InChI,1.03,95005,1886,CY3
CC=O,SMILES,CACTVS,3.341,95036,18861,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,95036,18861,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,95036,18861,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95036,18861,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,95036,18861,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,95036,18861,ACE
O=CC,SMILES,ACDLabs,10.04,95036,18861,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,95037,18861,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95037,18861,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,95037,18861,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,95037,18861,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,95037,18861,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,95037,18861,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,95037,18861,AIB
CC[C@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95038,18861,DIV
CCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,95038,18861,DIV
CC[C](C)(N)C(O)=O,SMILES,CACTVS,3.341,95038,18861,DIV
CC[C@@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,95038,18861,DIV
GCHPUFAZSONQIV-RXMQYKEDSA-N,InChIKey,InChI,1.03,95038,18861,DIV
"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1",InChI,InChI,1.03,95038,18861,DIV
O=C(O)C(N)(C)CC,SMILES,ACDLabs,10.04,95038,18861,DIV
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,95039,18861,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95039,18861,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,95039,18861,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,95039,18861,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,95039,18861,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,95039,18861,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,95039,18861,HYP
c1ccc(cc1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,95040,18861,PHL
c1ccc(cc1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95040,18861,PHL
"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",InChI,InChI,1.03,95040,18861,PHL
N[C@H](CO)Cc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,95040,18861,PHL
N[CH](CO)Cc1ccccc1,SMILES,CACTVS,3.341,95040,18861,PHL
OCC(N)Cc1ccccc1,SMILES,ACDLabs,10.04,95040,18861,PHL
STVVMTBJNDTZBF-VIFPVBQESA-N,InChIKey,InChI,1.03,95040,18861,PHL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,95059,18862,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95059,18862,GFL
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,95059,18862,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,95059,18862,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,95059,18862,GFL
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,95059,18862,GFL
C(C(C(=O)N)N)S,SMILES,OpenEye OEToolkits,1.5.0,95252,1887,CY3
C([C@@H](C(=O)N)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95252,1887,CY3
"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",InChI,InChI,1.03,95252,1887,CY3
N[C@@H](CS)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,95252,1887,CY3
N[CH](CS)C(N)=O,SMILES,CACTVS,3.341,95252,1887,CY3
O=C(N)C(N)CS,SMILES,ACDLabs,10.04,95252,1887,CY3
YEDNBEGNKOANMB-REOHCLBHSA-N,InChIKey,InChI,1.03,95252,1887,CY3
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,95319,18873,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,95319,18873,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,95319,18873,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,95319,18873,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,95319,18873,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,95319,18873,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,95319,18873,NAG
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,95320,18873,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,95320,18873,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,95320,18873,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,95320,18873,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,95320,18873,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,95320,18873,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,95320,18873,GAL
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,95321,18873,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95321,18873,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,95321,18873,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,95321,18873,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,95321,18873,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,95321,18873,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,95321,18873,FUC
CC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,95322,18873,ACY
CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,95322,18873,ACY
CC(O)=O,SMILES,CACTVS,3.352,95322,18873,ACY
CC(O)=O,SMILES_CANONICAL,CACTVS,3.352,95322,18873,ACY
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",InChI,InChI,1.03,95322,18873,ACY
O=C(O)C,SMILES,ACDLabs,11.02,95322,18873,ACY
QTBSBXVTEAMEQO-UHFFFAOYSA-N,InChIKey,InChI,1.03,95322,18873,ACY
InChI=1S/Zn/q+2,InChI,InChI,1.03,95340,18874,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,95340,18874,ZN
[Zn++],SMILES,CACTVS,3.341,95340,18874,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,95340,18874,ZN
[Zn+2],SMILES,ACDLabs,10.04,95340,18874,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,95340,18874,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95340,18874,ZN
BTCSSZJGUNDROE-UHFFFAOYSA-N,InChIKey,InChI,1.03,95361,18875,ABU
C(CC(=O)O)CN,SMILES,OpenEye OEToolkits,1.7.0,95361,18875,ABU
C(CC(=O)O)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,95361,18875,ABU
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",InChI,InChI,1.03,95361,18875,ABU
NCCCC(O)=O,SMILES,CACTVS,3.370,95361,18875,ABU
NCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,95361,18875,ABU
O=C(O)CCCN,SMILES,ACDLabs,12.01,95361,18875,ABU
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,95826,18897,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,95826,18897,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,95826,18897,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,95826,18897,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,95826,18897,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,95826,18897,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,95826,18897,A2G
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,95827,18897,NDG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95827,18897,NDG
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,95827,18897,NDG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.341,95827,18897,NDG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1",InChI,InChI,1.03,95827,18897,NDG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,10.04,95827,18897,NDG
OVRNDRQMDRJTHS-PVFLNQBWSA-N,InChIKey,InChI,1.03,95827,18897,NDG
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,95828,18897,GXL
C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95828,18897,GXL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,95828,18897,GXL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,95828,18897,GXL
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,95828,18897,GXL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,95828,18897,GXL
WQZGKKKJIJFFOK-SXUWKVJYSA-N,InChIKey,InChI,1.03,95828,18897,GXL
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,95829,18897,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,95829,18897,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,95829,18897,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,95829,18897,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,95829,18897,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,95829,18897,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,95829,18897,GAL
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,95830,18897,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95830,18897,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,95830,18897,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,95830,18897,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,95830,18897,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,95830,18897,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,95830,18897,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,95851,18898,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,95851,18898,ZN
[Zn++],SMILES,CACTVS,3.341,95851,18898,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,95851,18898,ZN
[Zn+2],SMILES,ACDLabs,10.04,95851,18898,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,95851,18898,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,95851,18898,ZN
CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O,SMILES,OpenEye OEToolkits,1.7.6,96118,18911,1RG
C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,96118,18911,1RG
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,96118,18911,1RG
C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O,SMILES,CACTVS,3.370,96118,18911,1RG
"InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1",InChI,InChI,1.03,96118,18911,1RG
O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3,SMILES,ACDLabs,12.01,96118,18911,1RG
PGRRQYXTRXQDDJ-SKHPLXCOSA-N,InChIKey,InChI,1.03,96118,18911,1RG
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,96156,18913,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96156,18913,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,96156,18913,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,96156,18913,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,96156,18913,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,96156,18913,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,96156,18913,ABA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,96176,18914,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96176,18914,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,96176,18914,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,96176,18914,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,96176,18914,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,96176,18914,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,96176,18914,ABA
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES,OpenEye OEToolkits,1.5.0,96274,18919,HEB
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96274,18919,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.341,96274,18919,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,96274,18919,HEB
"InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,96274,18919,HEB
NEGHHAJBRZGUAY-ICENSXKYDL,InChIKey,InChI,1.02b,96274,18919,HEB
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES,CACTVS,3.352,96458,18929,DPV
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES_CANONICAL,CACTVS,3.352,96458,18929,DPV
CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,96458,18929,DPV
CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,SMILES,OpenEye OEToolkits,1.7.0,96458,18929,DPV
"InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3",InChI,InChI,1.03,96458,18929,DPV
QBHFVMDLPTZDOI-UHFFFAOYSA-N,InChIKey,InChI,1.03,96458,18929,DPV
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,96474,1893,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96474,1893,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,96474,1893,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,96474,1893,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,96474,1893,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,96474,1893,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,96474,1893,PCA
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES,CACTVS,3.352,96489,18930,DPV
CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C,SMILES_CANONICAL,CACTVS,3.352,96489,18930,DPV
CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,96489,18930,DPV
CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,SMILES,OpenEye OEToolkits,1.7.0,96489,18930,DPV
"InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3",InChI,InChI,1.03,96489,18930,DPV
QBHFVMDLPTZDOI-UHFFFAOYSA-N,InChIKey,InChI,1.03,96489,18930,DPV
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,96505,18931,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96505,18931,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,96505,18931,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,96505,18931,ABA
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97073,18964,NH2
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,96505,18931,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,96505,18931,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,96505,18931,ABA
InChI=1S/Mg/q+2,InChI,InChI,1.03,96544,18934,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,96544,18934,MG
[Mg++],SMILES,CACTVS,3.341,96544,18934,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,96544,18934,MG
[Mg+2],SMILES,ACDLabs,10.04,96544,18934,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,96544,18934,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96544,18934,MG
c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,96545,18934,DGT
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96545,18934,DGT
HAAZLUGHYHWQIW-KVQBGUIXSA-N,InChIKey,InChI,1.03,96545,18934,DGT
"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,96545,18934,DGT
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,96545,18934,DGT
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3,SMILES,CACTVS,3.341,96545,18934,DGT
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O,SMILES,ACDLabs,10.04,96545,18934,DGT
InChI=1S/Mg/q+2,InChI,InChI,1.03,96567,18935,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,96567,18935,MG
[Mg++],SMILES,CACTVS,3.341,96567,18935,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,96567,18935,MG
[Mg+2],SMILES,ACDLabs,10.04,96567,18935,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,96567,18935,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96567,18935,MG
c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,96568,18935,DGT
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96568,18935,DGT
HAAZLUGHYHWQIW-KVQBGUIXSA-N,InChIKey,InChI,1.03,96568,18935,DGT
"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,96568,18935,DGT
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,96568,18935,DGT
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3,SMILES,CACTVS,3.341,96568,18935,DGT
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O,SMILES,ACDLabs,10.04,96568,18935,DGT
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,96587,18937,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96587,18937,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,96587,18937,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,96587,18937,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,96587,18937,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,96587,18937,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,96587,18937,ABA
InChI=1S/Mg/q+2,InChI,InChI,1.03,96680,18942,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,96680,18942,MG
[Mg++],SMILES,CACTVS,3.341,96680,18942,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,96680,18942,MG
[Mg+2],SMILES,ACDLabs,10.04,96680,18942,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,96680,18942,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96680,18942,MG
CC=O,SMILES,CACTVS,3.341,96681,18942,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,96681,18942,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,96681,18942,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96681,18942,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,96681,18942,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,96681,18942,ACE
O=CC,SMILES,ACDLabs,10.04,96681,18942,ACE
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,96682,18942,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96682,18942,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,96682,18942,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,96682,18942,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,96682,18942,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,96682,18942,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,96682,18942,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,96683,18942,NH2
N,SMILES,ACDLabs,10.04,96683,18942,NH2
[NH2],SMILES,CACTVS,3.341,96683,18942,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,96683,18942,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,96683,18942,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96683,18942,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,96683,18942,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,96701,18943,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,96701,18943,ZN
[Zn++],SMILES,CACTVS,3.341,96701,18943,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,96701,18943,ZN
[Zn+2],SMILES,ACDLabs,10.04,96701,18943,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,96701,18943,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96701,18943,ZN
CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC,SMILES,OpenEye OEToolkits,1.7.6,96835,18950,C5L
CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,96835,18950,C5L
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=NC2=O)N,SMILES_CANONICAL,CACTVS,3.370,96835,18950,C5L
COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=NC2=O)N,SMILES,CACTVS,3.370,96835,18950,C5L
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,97073,18964,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,97124,18967,ZN
"InChI=1S/C13H22N3O9P/c1-7-5-16(13(18)15-11(7)14)12-10(23-4-3-22-2)9(17)8(25-12)6-24-26(19,20)21/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1",InChI,InChI,1.03,96835,18950,C5L
O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)C)C(OCCOC)C2O,SMILES,ACDLabs,12.01,96835,18950,C5L
RRWZBUGVTSQGAI-DNRKLUKYSA-N,InChIKey,InChI,1.03,96835,18950,C5L
COCCOC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,96836,18950,G48
COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,96836,18950,G48
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N,SMILES_CANONICAL,CACTVS,3.370,96836,18950,G48
COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N,SMILES,CACTVS,3.370,96836,18950,G48
"InChI=1S/C13H20N5O9P/c1-24-2-3-25-9-8(19)6(4-26-28(21,22)23)27-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,23)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1",InChI,InChI,1.03,96836,18950,G48
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(OCCOC)C3O,SMILES,ACDLabs,12.01,96836,18950,G48
XPQHQKCWTLHVLZ-WOUKDFQISA-N,InChIKey,InChI,1.03,96836,18950,G48
COCCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,96837,18950,A44
COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,96837,18950,A44
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.370,96837,18950,A44
COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23,SMILES,CACTVS,3.370,96837,18950,A44
"InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-9(19)7(4-25-27(20,21)22)26-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1",InChI,InChI,1.03,96837,18950,A44
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O,SMILES,ACDLabs,12.01,96837,18950,A44
SZPMFMOOEUYAMU-QYVSTXNMSA-N,InChIKey,InChI,1.03,96837,18950,A44
BLSQXXFKLSKRRX-DNRKLUKYSA-N,InChIKey,InChI,1.03,96838,18950,T39
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC,SMILES,OpenEye OEToolkits,1.7.6,96838,18950,T39
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,96838,18950,T39
COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.370,96838,18950,T39
COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O,SMILES,CACTVS,3.370,96838,18950,T39
"InChI=1S/C13H21N2O10P/c1-7-5-15(13(18)14-11(7)17)12-10(23-4-3-22-2)9(16)8(25-12)6-24-26(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1",InChI,InChI,1.03,96838,18950,T39
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(OCCOC)C2O,SMILES,ACDLabs,12.01,96838,18950,T39
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,96876,18952,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,96876,18952,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96876,18952,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,96876,18952,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,96876,18952,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,96876,18952,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,96876,18952,SEP
InChI=1S/Zn/q+2,InChI,InChI,1.03,96944,18955,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,96944,18955,ZN
[Zn++],SMILES,CACTVS,3.341,96944,18955,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,96944,18955,ZN
[Zn+2],SMILES,ACDLabs,10.04,96944,18955,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,96944,18955,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96944,18955,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,96968,18956,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,96968,18956,ZN
[Zn++],SMILES,CACTVS,3.341,96968,18956,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,96968,18956,ZN
[Zn+2],SMILES,ACDLabs,10.04,96968,18956,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,96968,18956,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,96968,18956,ZN
CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES,OpenEye OEToolkits,1.7.0,96995,18958,LL5
CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,96995,18958,LL5
CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3,SMILES_CANONICAL,CACTVS,3.370,96995,18958,LL5
CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3,SMILES,CACTVS,3.370,96995,18958,LL5
"InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1",InChI,InChI,1.03,96995,18958,LL5
O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C,SMILES,ACDLabs,12.01,96995,18958,LL5
XUGKZTMKTMWUPY-ZDUSSCGKSA-N,InChIKey,InChI,1.03,96995,18958,LL5
c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,96996,18958,ORI
c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,96996,18958,ORI
"InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+",InChI,InChI,1.03,96996,18958,ORI
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13,SMILES,CACTVS,3.370,96996,18958,ORI
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13,SMILES_CANONICAL,CACTVS,3.370,96996,18958,ORI
O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3,SMILES,ACDLabs,12.01,96996,18958,ORI
PURJGKXXWJKIQR-ISLYRVAYSA-N,InChIKey,InChI,1.03,96996,18958,ORI
InChI=1S/Zn/q+2,InChI,InChI,1.03,97052,18963,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,97052,18963,ZN
[Zn++],SMILES,CACTVS,3.341,97052,18963,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,97052,18963,ZN
[Zn+2],SMILES,ACDLabs,10.04,97052,18963,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,97052,18963,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97052,18963,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,97073,18964,NH2
N,SMILES,ACDLabs,10.04,97073,18964,NH2
[NH2],SMILES,CACTVS,3.341,97073,18964,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,97073,18964,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,97073,18964,NH2
[Zn++],SMILES,CACTVS,3.341,97124,18967,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,97124,18967,ZN
[Zn+2],SMILES,ACDLabs,10.04,97124,18967,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,97124,18967,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97124,18967,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,97231,18972,NH2
N,SMILES,ACDLabs,10.04,97231,18972,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,97231,18972,NH2
[NH2],SMILES,CACTVS,3.341,97231,18972,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,97231,18972,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,97231,18972,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97231,18972,NH2
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,97250,18973,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97250,18973,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97250,18973,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,97250,18973,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,97250,18973,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,97250,18973,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,97250,18973,8OG
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97251,18973,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97251,18973,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,97251,18973,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,97251,18973,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,97251,18973,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,97251,18973,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,97251,18973,ORP
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97267,18974,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97267,18974,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,97267,18974,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,97267,18974,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,97267,18974,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,97267,18974,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,97267,18974,PSU
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,97307,18976,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,97307,18976,CA
[Ca++],SMILES,CACTVS,3.341,97307,18976,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,97307,18976,CA
[Ca+2],SMILES,ACDLabs,10.04,97307,18976,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,97307,18976,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97307,18976,CA
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,97334,18977,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,97334,18977,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,97334,18977,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,97334,18977,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,97334,18977,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97334,18977,PO4
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,97334,18977,PO4
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97380,18979,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97380,18979,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,97380,18979,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,97380,18979,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,97380,18979,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,97380,18979,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,97380,18979,ORP
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,97381,18979,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97381,18979,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97381,18979,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,97381,18979,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,97381,18979,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,97381,18979,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,97381,18979,8OG
InChI=1S/Zn/q+2,InChI,InChI,1.03,97398,18980,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,97398,18980,ZN
[Zn++],SMILES,CACTVS,3.341,97398,18980,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,97398,18980,ZN
[Zn+2],SMILES,ACDLabs,10.04,97398,18980,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,97398,18980,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97398,18980,ZN
c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,97399,18980,1HF
c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2,SMILES,OpenEye OEToolkits,1.7.6,97399,18980,1HF
DBUSJFAIUHYMER-SDQBBNPISA-N,InChIKey,InChI,1.03,97399,18980,1HF
"InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-",InChI,InChI,1.03,97399,18980,1HF
O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1,SMILES_CANONICAL,CACTVS,3.370,97399,18980,1HF
O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1,SMILES,CACTVS,3.370,97399,18980,1HF
O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4,SMILES,ACDLabs,12.01,97399,18980,1HF
BVOBPNSQIRMLCA-CRCLSJGQSA-N,InChIKey,InChI,1.03,97416,18981,3DR
C1COC(C1O)COP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,97416,18981,3DR
C1CO[C@@H]([C@H]1O)COP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97416,18981,3DR
"InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,97416,18981,3DR
O[C@H]1CCO[C@@H]1CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,97416,18981,3DR
O[CH]1CCO[CH]1CO[P](O)(O)=O,SMILES,CACTVS,3.341,97416,18981,3DR
O=P(OCC1OCCC1O)(O)O,SMILES,ACDLabs,10.04,97416,18981,3DR
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,97417,18981,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97417,18981,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97417,18981,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,97417,18981,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,97417,18981,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,97417,18981,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,97417,18981,8OG
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97456,18984,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97456,18984,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,97456,18984,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,97456,18984,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,97456,18984,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,97456,18984,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,97456,18984,ORP
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,97457,18984,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97457,18984,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97457,18984,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,97457,18984,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,97457,18984,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,97457,18984,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,97457,18984,8OG
C1C(C(OC1O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97473,18985,ORP
C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97473,18985,ORP
"InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1",InChI,InChI,1.03,97473,18985,ORP
KKZFLSZAWCYPOC-LMVFSUKVSA-N,InChIKey,InChI,1.03,97473,18985,ORP
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1,SMILES_CANONICAL,CACTVS,3.341,97473,18985,ORP
O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1,SMILES,CACTVS,3.341,97473,18985,ORP
O=P(OCC1OC(O)CC1O)(O)O,SMILES,ACDLabs,10.04,97473,18985,ORP
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,97474,18985,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,97474,18985,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97474,18985,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,97474,18985,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,97474,18985,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,97474,18985,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,97474,18985,8OG
InChI=1S/Zn/q+2,InChI,InChI,1.03,97581,18990,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,97581,18990,ZN
[Zn++],SMILES,CACTVS,3.341,97581,18990,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,97581,18990,ZN
[Zn+2],SMILES,ACDLabs,10.04,97581,18990,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,97581,18990,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97581,18990,ZN
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,97606,18991,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,97606,18991,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,97606,18991,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,97606,18991,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,97606,18991,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,97606,18991,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97606,18991,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,97625,18992,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,97625,18992,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,97625,18992,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,97625,18992,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,97625,18992,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,97625,18992,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97625,18992,FES
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,97736,190,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97736,190,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,97736,190,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,97736,190,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,97736,190,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,97736,190,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,97736,190,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,97737,190,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97737,190,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,97737,190,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,97737,190,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,97737,190,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,97737,190,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,97737,190,M3L
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,97846,19004,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,97846,19004,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,97846,19004,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,97846,19004,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,97846,19004,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,97846,19004,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,97846,19004,HEM
[C-]#N,SMILES,ACDLabs,10.04,97847,19004,CYN
[C-]#N,SMILES,CACTVS,3.341,97847,19004,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,97847,19004,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,97847,19004,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97847,19004,CYN
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,97847,19004,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,97847,19004,CYN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,97866,19005,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,97866,19005,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,97866,19005,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,97866,19005,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,97866,19005,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,97866,19005,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,97866,19005,HEM
[C-]#N,SMILES,ACDLabs,10.04,97867,19005,CYN
[C-]#N,SMILES,CACTVS,3.341,97867,19005,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,97867,19005,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,97867,19005,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,97867,19005,CYN
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,97867,19005,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,97867,19005,CYN
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,98071,19015,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,98071,19015,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,98071,19015,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,98071,19015,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,98071,19015,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,98071,19015,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98071,19015,GDP
CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,98105,19018,AM2
CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98105,19018,AM2
CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,SMILES_CANONICAL,CACTVS,3.341,98105,19018,AM2
CN[CH]1[CH](O)[CH]2O[CH](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[CH](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[CH](O)[CH]4O,SMILES,CACTVS,3.341,98105,19018,AM2
"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1",InChI,InChI,1.03,98105,19018,AM2
O3C(OC1OC(CO)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)C(O)C2O)C(N)CC34,SMILES,ACDLabs,10.04,98105,19018,AM2
XZNUGFQTQHRASN-XQENGBIVSA-N,InChIKey,InChI,1.03,98105,19018,AM2
c1nc2c(n1C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,98320,19035,LCG
c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98320,19035,LCG
FZGXOAHULCKQGE-HLJYALQUSA-N,InChIKey,InChI,1.03,98320,19035,LCG
"InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1",InChI,InChI,1.03,98320,19035,LCG
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,98320,19035,LCG
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,98320,19035,LCG
O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N,SMILES,ACDLabs,10.04,98320,19035,LCG
InChI=1/H3N/h1H3,InChI,InChI,1.02b,98346,19036,NH2
N,SMILES,ACDLabs,10.04,98346,19036,NH2
[NH2],SMILES,CACTVS,3.341,98346,19036,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,98346,19036,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,98346,19036,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98346,19036,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,98346,19036,NH2
CC=O,SMILES,CACTVS,3.341,98347,19036,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,98347,19036,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,98347,19036,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98347,19036,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,98347,19036,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,98347,19036,ACE
O=CC,SMILES,ACDLabs,10.04,98347,19036,ACE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,98348,19036,CA
[Ca++],SMILES,CACTVS,3.341,98348,19036,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,98348,19036,CA
[Ca+2],SMILES,ACDLabs,10.04,98348,19036,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,98348,19036,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98348,19036,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,98348,19036,CA
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,98386,19038,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,98386,19038,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,98386,19038,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,98386,19038,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,98386,19038,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,98386,19038,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,98386,19038,HEM
CC1(C2CCC1(C(=O)C2)C)C,SMILES,OpenEye OEToolkits,1.5.0,98387,19038,CAM
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,SMILES_CANONICAL,CACTVS,3.341,98387,19038,CAM
CC1(C)[CH]2CC[C]1(C)C(=O)C2,SMILES,CACTVS,3.341,98387,19038,CAM
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98387,19038,CAM
DSSYKIVIOFKYAU-XCBNKYQSSA-N,InChIKey,InChI,1.03,98387,19038,CAM
"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",InChI,InChI,1.03,98387,19038,CAM
O=C1CC2CCC1(C)C2(C)C,SMILES,ACDLabs,10.04,98387,19038,CAM
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,98388,19038,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,98388,19038,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,98388,19038,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,98388,19038,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,98388,19038,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,98388,19038,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98388,19038,FES
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,98441,19040,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98441,19040,GTP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,98441,19040,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,98441,19040,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,98441,19040,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,98441,19040,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,98441,19040,GTP
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,98540,19045,MK8
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,98540,19045,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,98540,19045,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,98540,19045,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,98540,19045,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.03,98540,19045,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,98540,19045,MK8
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,98541,19045,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98541,19045,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,98541,19045,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,98541,19045,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,98541,19045,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,98541,19045,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,98541,19045,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,98542,19045,NH2
N,SMILES,ACDLabs,10.04,98542,19045,NH2
[NH2],SMILES,CACTVS,3.341,98542,19045,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,98542,19045,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,98542,19045,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98542,19045,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,98542,19045,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,98583,19047,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,98583,19047,ZN
[Zn++],SMILES,CACTVS,3.341,98583,19047,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,98583,19047,ZN
[Zn+2],SMILES,ACDLabs,10.04,98583,19047,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,98583,19047,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98583,19047,ZN
CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N,SMILES,CACTVS,3.370,98614,19048,RTM
CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N,SMILES,OpenEye OEToolkits,1.7.2,98614,19048,RTM
CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N,SMILES_CANONICAL,CACTVS,3.370,98614,19048,RTM
CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,98614,19048,RTM
GRFOHUBBUMAJMM-UHFFFAOYSA-N,InChIKey,InChI,1.03,98614,19048,RTM
"InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)",InChI,InChI,1.03,98614,19048,RTM
O=C(N(C1CCCCC1)C)CCc2cc3ccccc3nc2N,SMILES,ACDLabs,12.01,98614,19048,RTM
InChI=1S/Zn/q+2,InChI,InChI,1.03,98615,19048,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,98615,19048,ZN
[Zn++],SMILES,CACTVS,3.341,98615,19048,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,98615,19048,ZN
[Zn+2],SMILES,ACDLabs,10.04,98615,19048,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,98615,19048,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98615,19048,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,98666,19050,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,98666,19050,CA
[Ca++],SMILES,CACTVS,3.341,98666,19050,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,98666,19050,CA
[Ca+2],SMILES,ACDLabs,10.04,98666,19050,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,98666,19050,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,98666,19050,CA
CC(C(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,99018,19069,CRO
C[C@H]([C@@H](C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99018,19069,CRO
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,99018,19069,CRO
C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES,CACTVS,3.341,99018,19069,CRO
"InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1",InChI,InChI,1.03,99018,19069,CRO
O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(O)cc2,SMILES,ACDLabs,10.04,99018,19069,CRO
UZCDFHUXSDKGEZ-NGDPAIJVSA-N,InChIKey,InChI,1.03,99018,19069,CRO
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99038,19070,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99038,19070,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,99038,19070,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99038,19070,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,99038,19070,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,99038,19070,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,99038,19070,AIB
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,99039,19070,GGL
C(CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,99039,19070,GGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,99039,19070,GGL
N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,99039,19070,GGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,99039,19070,GGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,99039,19070,GGL
WHUUTDBJXJRKMK-VKHMYHEASA-N,InChIKey,InChI,1.03,99039,19070,GGL
CCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,99040,19070,PLM
CCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99040,19070,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,99040,19070,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,99040,19070,PLM
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",InChI,InChI,1.03,99040,19070,PLM
IPCSVZSSVZVIGE-UHFFFAOYSA-N,InChIKey,InChI,1.03,99040,19070,PLM
O=C(O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,99040,19070,PLM
InChI=1/H3N/h1H3,InChI,InChI,1.02b,99041,19070,NH2
N,SMILES,ACDLabs,10.04,99041,19070,NH2
[NH2],SMILES,CACTVS,3.341,99041,19070,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,99041,19070,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,99041,19070,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99041,19070,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,99041,19070,NH2
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99059,19071,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99059,19071,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,99059,19071,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99059,19071,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,99059,19071,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,99059,19071,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,99059,19071,AIB
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,99060,19071,GGL
C(CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,99060,19071,GGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,99060,19071,GGL
N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,99060,19071,GGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,99060,19071,GGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,99060,19071,GGL
WHUUTDBJXJRKMK-VKHMYHEASA-N,InChIKey,InChI,1.03,99060,19071,GGL
CCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,99061,19071,PLM
CCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99061,19071,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,99061,19071,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,99061,19071,PLM
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",InChI,InChI,1.03,99061,19071,PLM
IPCSVZSSVZVIGE-UHFFFAOYSA-N,InChIKey,InChI,1.03,99061,19071,PLM
O=C(O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,99061,19071,PLM
InChI=1/H3N/h1H3,InChI,InChI,1.02b,99062,19071,NH2
N,SMILES,ACDLabs,10.04,99062,19071,NH2
[NH2],SMILES,CACTVS,3.341,99062,19071,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,99062,19071,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,99062,19071,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99062,19071,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,99062,19071,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,99097,19074,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,99097,19074,ZN
[Zn++],SMILES,CACTVS,3.341,99097,19074,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,99097,19074,ZN
[Zn+2],SMILES,ACDLabs,10.04,99097,19074,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,99097,19074,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99097,19074,ZN
Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99113,19075,PP9
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.5.0,99113,19075,PP9
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.341,99113,19075,PP9
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,99113,19075,PP9
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.03,99113,19075,PP9
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.03,99113,19075,PP9
O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C,SMILES,ACDLabs,10.04,99113,19075,PP9
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES,OpenEye OEToolkits,1.5.0,99129,19076,HEB
CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99129,19076,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.341,99129,19076,HEB
CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,99129,19076,HEB
"InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H",InChI,InChI,1.02b,99129,19076,HEB
NEGHHAJBRZGUAY-ICENSXKYDL,InChIKey,InChI,1.02b,99129,19076,HEB
InChI=1S/Zn/q+2,InChI,InChI,1.03,99179,19079,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,99179,19079,ZN
[Zn++],SMILES,CACTVS,3.341,99179,19079,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,99179,19079,ZN
[Zn+2],SMILES,ACDLabs,10.04,99179,19079,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,99179,19079,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99179,19079,ZN
CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES,OpenEye OEToolkits,1.7.0,99180,19079,LL5
CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,99180,19079,LL5
CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3,SMILES_CANONICAL,CACTVS,3.370,99180,19079,LL5
CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3,SMILES,CACTVS,3.370,99180,19079,LL5
"InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1",InChI,InChI,1.03,99180,19079,LL5
O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C,SMILES,ACDLabs,12.01,99180,19079,LL5
XUGKZTMKTMWUPY-ZDUSSCGKSA-N,InChIKey,InChI,1.03,99180,19079,LL5
c1ccc(cc1)Cc2cnc(s2)N,SMILES,OpenEye OEToolkits,1.5.0,99181,19079,LL2
c1ccc(cc1)Cc2cnc(s2)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99181,19079,LL2
FJIMLXBJUVLMMN-UHFFFAOYSA-N,InChIKey,InChI,1.03,99181,19079,LL2
"InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)",InChI,InChI,1.03,99181,19079,LL2
n1cc(sc1N)Cc2ccccc2,SMILES,ACDLabs,10.04,99181,19079,LL2
Nc1sc(Cc2ccccc2)cn1,SMILES,CACTVS,3.341,99181,19079,LL2
Nc1sc(Cc2ccccc2)cn1,SMILES_CANONICAL,CACTVS,3.341,99181,19079,LL2
CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,99237,19082,C2F
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99237,19082,C2F
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N,SMILES_CANONICAL,CACTVS,3.341,99237,19082,C2F
CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N,SMILES,CACTVS,3.341,99237,19082,C2F
"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1",InChI,InChI,1.03,99237,19082,C2F
O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O,SMILES,ACDLabs,10.04,99237,19082,C2F
ZNOVTXRBGFNYRX-STQMWFEESA-N,InChIKey,InChI,1.03,99237,19082,C2F
C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,99238,19082,UFP
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99238,19082,UFP
FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,99238,19082,UFP
HFEKDTCAMMOLQP-RRKCRQDMSA-N,InChIKey,InChI,1.03,99238,19082,UFP
"InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,99238,19082,UFP
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,99238,19082,UFP
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O,SMILES,CACTVS,3.341,99238,19082,UFP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99349,19089,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99349,19089,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,99349,19089,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,99349,19089,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,99349,19089,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,99349,19089,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,99349,19089,ADP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99370,19090,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99370,19090,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,99370,19090,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,99370,19090,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,99370,19090,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,99370,19090,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,99370,19090,ADP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,99371,19090,CA
[Ca++],SMILES,CACTVS,3.341,99371,19090,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,99371,19090,CA
[Ca+2],SMILES,ACDLabs,10.04,99371,19090,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,99371,19090,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99371,19090,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,99371,19090,CA
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99389,19091,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99389,19091,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,99389,19091,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,99389,19091,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,99389,19091,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,99389,19091,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,99389,19091,ADP
InChI=1S/Mg/q+2,InChI,InChI,1.03,99390,19091,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,99390,19091,MG
[Mg++],SMILES,CACTVS,3.341,99390,19091,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,99390,19091,MG
[Mg+2],SMILES,ACDLabs,10.04,99390,19091,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,99390,19091,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99390,19091,MG
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99407,19092,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99407,19092,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,99407,19092,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,99407,19092,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,99407,19092,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,99407,19092,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,99407,19092,ADP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,99425,19093,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99425,19093,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,99425,19093,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,99425,19093,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,99425,19093,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,99425,19093,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,99425,19093,ADP
InChI=1S/Mg/q+2,InChI,InChI,1.03,99426,19093,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,99426,19093,MG
[Mg++],SMILES,CACTVS,3.341,99426,19093,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,99426,19093,MG
[Mg+2],SMILES,ACDLabs,10.04,99426,19093,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,99426,19093,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99426,19093,MG
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,99442,19094,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99442,19094,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99442,19094,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,99442,19094,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,99442,19094,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,99442,19094,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,99442,19094,FME
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,99517,19101,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99517,19101,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99517,19101,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,99517,19101,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,99517,19101,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,99517,19101,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,99517,19101,FME
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,99532,19102,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99532,19102,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,99532,19102,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99532,19102,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,99532,19102,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,99532,19102,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,99532,19102,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,99533,19102,NH2
N,SMILES,ACDLabs,10.04,99533,19102,NH2
[NH2],SMILES,CACTVS,3.341,99533,19102,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,99533,19102,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,99533,19102,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99533,19102,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,99533,19102,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,99548,19103,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99548,19103,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,99548,19103,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99548,19103,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,99548,19103,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,99548,19103,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,99548,19103,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,99634,19108,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,99634,19108,ZN
[Zn++],SMILES,CACTVS,3.341,99634,19108,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,99634,19108,ZN
[Zn+2],SMILES,ACDLabs,10.04,99634,19108,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,99634,19108,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99634,19108,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,99661,19109,CA
[Ca++],SMILES,CACTVS,3.341,99661,19109,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,99661,19109,CA
[Ca+2],SMILES,ACDLabs,10.04,99661,19109,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,99661,19109,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99661,19109,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,99661,19109,CA
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,99720,19112,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99720,19112,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99720,19112,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,99720,19112,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,99720,19112,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,99720,19112,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,99720,19112,TPO
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,99721,19112,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,99721,19112,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,99721,19112,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,99721,19112,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,99721,19112,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,99721,19112,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,99721,19112,SEP
CC1(C2CCC1(C(=O)C2)C)C,SMILES,OpenEye OEToolkits,1.5.0,100217,19142,CAM
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,SMILES_CANONICAL,CACTVS,3.341,100217,19142,CAM
CC1(C)[CH]2CC[C]1(C)C(=O)C2,SMILES,CACTVS,3.341,100217,19142,CAM
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100217,19142,CAM
DSSYKIVIOFKYAU-XCBNKYQSSA-N,InChIKey,InChI,1.03,100217,19142,CAM
"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",InChI,InChI,1.03,100217,19142,CAM
O=C1CC2CCC1(C)C2(C)C,SMILES,ACDLabs,10.04,100217,19142,CAM
InChI=1/H3N/h1H3,InChI,InChI,1.02b,100218,19142,NH2
N,SMILES,ACDLabs,10.04,100218,19142,NH2
[NH2],SMILES,CACTVS,3.341,100218,19142,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,100218,19142,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,100218,19142,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100218,19142,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,100218,19142,NH2
c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,100269,19145,PCG
c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100269,19145,PCG
"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,100269,19145,PCG
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,100269,19145,PCG
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O,SMILES,CACTVS,3.341,100269,19145,PCG
O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N,SMILES,ACDLabs,10.04,100269,19145,PCG
ZOOGRGPOEVQQDX-UUOKFMHZSA-N,InChIKey,InChI,1.03,100269,19145,PCG
InChI=1S/Zn/q+2,InChI,InChI,1.03,100291,19146,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,100291,19146,ZN
[Zn++],SMILES,CACTVS,3.341,100291,19146,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,100291,19146,ZN
[Zn+2],SMILES,ACDLabs,10.04,100291,19146,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,100291,19146,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100291,19146,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,100309,19147,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,100309,19147,ZN
[Zn++],SMILES,CACTVS,3.341,100309,19147,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,100309,19147,ZN
[Zn+2],SMILES,ACDLabs,10.04,100309,19147,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,100309,19147,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100309,19147,ZN
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,100358,19150,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.341,100358,19150,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.341,100358,19150,CYC
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100358,19150,CYC
"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1",InChI,InChI,1.03,100358,19150,CYC
VXTXPYZGDQPMHK-GMXXPEQVSA-N,InChIKey,InChI,1.03,100358,19150,CYC
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,100393,19152,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100393,19152,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,100393,19152,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,100393,19152,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,100393,19152,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,100393,19152,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,100393,19152,FMN
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,100558,19160,GCH
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100558,19160,GCH
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,100558,19160,GCH
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,100558,19160,GCH
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",InChI,InChI,1.03,100558,19160,GCH
O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,100558,19160,GCH
RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,InChI,1.03,100558,19160,GCH
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,100746,1917,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100746,1917,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,100746,1917,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,100746,1917,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,100746,1917,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,100746,1917,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,100746,1917,PCA
InChI=1S/Zn/q+2,InChI,InChI,1.03,100895,19178,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,100895,19178,ZN
[Zn++],SMILES,CACTVS,3.341,100895,19178,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,100895,19178,ZN
[Zn+2],SMILES,ACDLabs,10.04,100895,19178,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,100895,19178,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100895,19178,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,100914,19179,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,100914,19179,ZN
[Zn++],SMILES,CACTVS,3.341,100914,19179,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,100914,19179,ZN
[Zn+2],SMILES,ACDLabs,10.04,100914,19179,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,100914,19179,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100914,19179,ZN
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,100945,19180,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100945,19180,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,100945,19180,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,100945,19180,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,100945,19180,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,100945,19180,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,100945,19180,AIB
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,100946,19180,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100946,19180,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,100946,19180,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,100946,19180,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,100946,19180,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,100946,19180,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,100946,19180,DAL
InChI=1S/Zn/q+2,InChI,InChI,1.03,100976,19182,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,100976,19182,ZN
[Zn++],SMILES,CACTVS,3.341,100976,19182,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,100976,19182,ZN
[Zn+2],SMILES,ACDLabs,10.04,100976,19182,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,100976,19182,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100976,19182,ZN
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,100994,19183,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,100994,19183,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,100994,19183,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,100994,19183,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,100994,19183,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,100994,19183,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,100994,19183,DAL
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,101437,19206,CA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101080,19188,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,101080,19188,OLA
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,101080,19188,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,101080,19188,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,101080,19188,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,101080,19188,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,101080,19188,OLA
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,101130,19190,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101130,19190,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,101130,19190,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,101130,19190,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,101130,19190,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,101130,19190,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,101130,19190,DAB
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,101131,19190,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.6,101131,19190,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,101131,19190,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,101131,19190,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,101131,19190,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,101131,19190,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,101131,19190,ORN
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,101132,19190,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101132,19190,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,101132,19190,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,101132,19190,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,101132,19190,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,101132,19190,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,101132,19190,DLY
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,101133,19190,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,101133,19190,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,101133,19190,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,101133,19190,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,101133,19190,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,101133,19190,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,101133,19190,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,101167,19192,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,101167,19192,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,101167,19192,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,101167,19192,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,101167,19192,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,101167,19192,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,101167,19192,DPR
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,101263,19197,CA
[Ca++],SMILES,CACTVS,3.341,101263,19197,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,101263,19197,CA
[Ca+2],SMILES,ACDLabs,10.04,101263,19197,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,101263,19197,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101263,19197,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,101263,19197,CA
C2=C1CCCC(C)C1(CC(\C(=C)C)C2)C,SMILES,ACDLabs,10.04,101330,19200,ION
CC1CCCC2=CCC(CC12C)C(=C)C,SMILES,OpenEye OEToolkits,1.5.0,101330,19200,ION
C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101330,19200,ION
C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C,SMILES_CANONICAL,CACTVS,3.341,101330,19200,ION
C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C,SMILES,CACTVS,3.341,101330,19200,ION
"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1",InChI,InChI,1.03,101330,19200,ION
YONHOSLUBQJXPR-KCQAQPDRSA-N,InChIKey,InChI,1.03,101330,19200,ION
InChI=1S/Zn/q+2,InChI,InChI,1.03,101350,19201,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,101350,19201,ZN
[Zn++],SMILES,CACTVS,3.341,101350,19201,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,101350,19201,ZN
[Zn+2],SMILES,ACDLabs,10.04,101350,19201,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,101350,19201,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101350,19201,ZN
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,101369,19202,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101369,19202,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,101369,19202,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,101369,19202,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,101369,19202,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,101369,19202,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,101369,19202,CGU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,101370,19202,NH2
N,SMILES,ACDLabs,10.04,101370,19202,NH2
[NH2],SMILES,CACTVS,3.341,101370,19202,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,101370,19202,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,101370,19202,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101370,19202,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,101370,19202,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,101437,19206,CA
[Ca++],SMILES,CACTVS,3.341,101437,19206,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,101437,19206,CA
[Ca+2],SMILES,ACDLabs,10.04,101437,19206,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101437,19206,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,101437,19206,CA
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,101474,19208,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101474,19208,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,101474,19208,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,101474,19208,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,101474,19208,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,101474,19208,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,101474,19208,ADP
InChI=1S/Mg/q+2,InChI,InChI,1.03,101475,19208,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,101475,19208,MG
[Mg++],SMILES,CACTVS,3.341,101475,19208,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,101475,19208,MG
[Mg+2],SMILES,ACDLabs,10.04,101475,19208,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,101475,19208,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101475,19208,MG
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,101476,19208,ARG
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101476,19208,ARG
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1",InChI,InChI,1.03,101476,19208,ARG
N[C@@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,101476,19208,ARG
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,101476,19208,ARG
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,101476,19208,ARG
ODKSFYDXXFIFQN-BYPYZUCNSA-O,InChIKey,InChI,1.03,101476,19208,ARG
InChI=1S/NO3/c2-1(3)4/q-1,InChI,InChI,1.03,101477,19208,NO3
NHNBFGGVMKEFGY-UHFFFAOYSA-N,InChIKey,InChI,1.03,101477,19208,NO3
[N+](=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,101477,19208,NO3
[N+](=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101477,19208,NO3
[O-][N+]([O-])=O,SMILES,ACDLabs,10.04,101477,19208,NO3
[O-][N+]([O-])=O,SMILES,CACTVS,3.341,101477,19208,NO3
[O-][N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,101477,19208,NO3
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,101495,19209,CA
[Ca++],SMILES,CACTVS,3.341,101495,19209,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,101495,19209,CA
[Ca+2],SMILES,ACDLabs,10.04,101495,19209,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,101495,19209,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101495,19209,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,101495,19209,CA
CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(\C=C\3N=C(\C=C/4NC(=O)C(=C/4C)CC)C(=C\3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.370,101584,19213,PVN
CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.370,101584,19213,PVN
CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.7.6,101584,19213,PVN
CCC1=C(C(=O)N[C@@H]1Cc2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,101584,19213,PVN
"InChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1",InChI,InChI,1.03,101584,19213,PVN
SYEAKBPGLNVPDH-HVONXEAXSA-N,InChIKey,InChI,1.03,101584,19213,PVN
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,101605,19214,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.341,101605,19214,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.341,101605,19214,CYC
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101605,19214,CYC
"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1",InChI,InChI,1.03,101605,19214,CYC
VXTXPYZGDQPMHK-GMXXPEQVSA-N,InChIKey,InChI,1.03,101605,19214,CYC
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.7.0,101831,19226,CFZ
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,101831,19226,CFZ
"InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,101831,19226,CFZ
KTAATIGPZHTGOP-XVFCMESISA-N,InChIKey,InChI,1.03,101831,19226,CFZ
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F,SMILES_CANONICAL,CACTVS,3.370,101831,19226,CFZ
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F,SMILES,CACTVS,3.370,101831,19226,CFZ
O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)C2O,SMILES,ACDLabs,12.01,101831,19226,CFZ
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,101832,19226,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,101832,19226,GF2
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,101832,19226,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,101832,19226,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,101832,19226,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,101832,19226,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,101832,19226,GF2
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N,SMILES,OpenEye OEToolkits,1.7.0,101833,19226,AF2
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,101833,19226,AF2
"InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1",InChI,InChI,1.03,101833,19226,AF2
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,101833,19226,AF2
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,101833,19226,AF2
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O,SMILES,ACDLabs,12.01,101833,19226,AF2
WMEBOUQKZKATDW-QYYRPYCUSA-N,InChIKey,InChI,1.03,101833,19226,AF2
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,101834,19226,TAF
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O,SMILES,CACTVS,3.341,101834,19226,TAF
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.5.0,101834,19226,TAF
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101834,19226,TAF
"InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1",InChI,InChI,1.03,101834,19226,TAF
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2F)COP(=O)(O)O,SMILES,ACDLabs,10.04,101834,19226,TAF
XJQFIHYTCPKUTK-JVZYCSMKSA-N,InChIKey,InChI,1.03,101834,19226,TAF
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.5.0,101835,19226,UFT
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101835,19226,UFT
"InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,101835,19226,UFT
O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,101835,19226,UFT
O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,101835,19226,UFT
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O,SMILES,ACDLabs,10.04,101835,19226,UFT
RTGGYPQTXNSBPD-XVFCMESISA-N,InChIKey,InChI,1.03,101835,19226,UFT
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.5.0,101836,19226,CFL
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101836,19226,CFL
"InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1",InChI,InChI,1.03,101836,19226,CFL
KTAATIGPZHTGOP-PXBUCIJWSA-N,InChIKey,InChI,1.03,101836,19226,CFL
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F,SMILES_CANONICAL,CACTVS,3.341,101836,19226,CFL
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F,SMILES,CACTVS,3.341,101836,19226,CFL
O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(O)O,SMILES,ACDLabs,10.04,101836,19226,CFL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,101837,19226,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101837,19226,GFL
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,101837,19226,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,101837,19226,GFL
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,101837,19226,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,101837,19226,GFL
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,101837,19226,GFL
InChI=1S/Zn/q+2,InChI,InChI,1.03,101894,19229,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,101894,19229,ZN
[Zn++],SMILES,CACTVS,3.341,101894,19229,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,101894,19229,ZN
[Zn+2],SMILES,ACDLabs,10.04,101894,19229,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,101894,19229,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,101894,19229,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,102046,19236,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,102046,19236,ZN
[Zn++],SMILES,CACTVS,3.341,102046,19236,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,102046,19236,ZN
[Zn+2],SMILES,ACDLabs,10.04,102046,19236,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,102046,19236,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102046,19236,ZN
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,102062,19237,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102062,19237,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,102062,19237,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,102062,19237,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,102062,19237,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,102062,19237,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,102062,19237,PCA
c1c([nH+]c[nH]1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,102203,19245,HIS
c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102203,19245,HIS
HNDVDQJCIGZPNO-YFKPBYRVSA-O,InChIKey,InChI,1.03,102203,19245,HIS
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1",InChI,InChI,1.03,102203,19245,HIS
N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,102203,19245,HIS
N[CH](Cc1c[nH]c[nH+]1)C(O)=O,SMILES,CACTVS,3.341,102203,19245,HIS
O=C(O)C(N)Cc1cnc[nH+]1,SMILES,ACDLabs,10.04,102203,19245,HIS
InChI=1S/Zn/q+2,InChI,InChI,1.03,102237,19247,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,102237,19247,ZN
[Zn++],SMILES,CACTVS,3.341,102237,19247,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,102237,19247,ZN
[Zn+2],SMILES,ACDLabs,10.04,102237,19247,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,102237,19247,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102237,19247,ZN
CCCCCCCOC1C(C(C(C(O1)CO)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,102359,19254,KGM
CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,102359,19254,KGM
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,102359,19254,KGM
CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.385,102359,19254,KGM
CCCCCCCOC1C(C(C(C(O1)CO)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,102399,19256,KGM
CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,102399,19256,KGM
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,102399,19256,KGM
CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.385,102399,19256,KGM
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,102709,19273,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,102709,19273,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,102709,19273,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,102709,19273,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,102709,19273,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,102709,19273,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102709,19273,FES
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,102746,19275,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102746,19275,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,102746,19275,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,102746,19275,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,102746,19275,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,102746,19275,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,102746,19275,DBB
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,102919,19283,CA
[Ca++],SMILES,CACTVS,3.341,102919,19283,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,102919,19283,CA
[Ca+2],SMILES,ACDLabs,10.04,102919,19283,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,102919,19283,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102919,19283,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,102919,19283,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,102972,19286,CA
[Ca++],SMILES,CACTVS,3.341,102972,19286,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,102972,19286,CA
[Ca+2],SMILES,ACDLabs,10.04,102972,19286,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,102972,19286,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102972,19286,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,102972,19286,CA
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,102973,19286,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,102973,19286,BEF
F[Be-](F)F,SMILES,ACDLabs,10.04,102973,19286,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,102973,19286,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,102973,19286,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,102973,19286,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,102973,19286,BEF
InChI=1S/Zn/q+2,InChI,InChI,1.03,103009,19288,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,103009,19288,ZN
[Zn++],SMILES,CACTVS,3.341,103009,19288,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,103009,19288,ZN
[Zn+2],SMILES,ACDLabs,10.04,103009,19288,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,103009,19288,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103009,19288,ZN
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,103066,19292,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,103066,19292,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,103066,19292,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,103066,19292,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,103066,19292,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,103066,19292,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,103066,19292,NAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,103130,19296,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,103130,19296,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,103130,19296,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,103130,19296,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,103130,19296,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,103130,19296,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,103130,19296,NAG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,103148,19297,CA
[Ca++],SMILES,CACTVS,3.341,103148,19297,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,103148,19297,CA
[Ca+2],SMILES,ACDLabs,10.04,103148,19297,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,103148,19297,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103148,19297,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,103148,19297,CA
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,103246,19301,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103246,19301,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,103246,19301,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,103246,19301,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,103246,19301,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,103246,19301,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,103246,19301,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,103247,19301,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103247,19301,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,103247,19301,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,103247,19301,FAD
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.03,103247,19301,FAD
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,103247,19301,FAD
VWWQXMAJTJZDQX-UYBVJOGSSA-N,InChIKey,InChI,1.03,103247,19301,FAD
c1ccc(cc1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,103321,19305,BEZ
c1ccc(cc1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,103321,19305,BEZ
"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",InChI,InChI,1.03,103321,19305,BEZ
O=C(O)c1ccccc1,SMILES,ACDLabs,12.01,103321,19305,BEZ
OC(=O)c1ccccc1,SMILES,CACTVS,3.370,103321,19305,BEZ
OC(=O)c1ccccc1,SMILES_CANONICAL,CACTVS,3.370,103321,19305,BEZ
WPYMKLBDIGXBTP-UHFFFAOYSA-N,InChIKey,InChI,1.03,103321,19305,BEZ
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,103322,19305,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103322,19305,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,103322,19305,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,103322,19305,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,103322,19305,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,103322,19305,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,103322,19305,NLE
C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.7.6,103323,19305,M9P
C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,103323,19305,M9P
FC(F)(F)C(O)C(N)CCCNC(=[NH2+])\N,SMILES,ACDLabs,12.01,103323,19305,M9P
GFIZJALAYGNURK-WHFBIAKZSA-O,InChIKey,InChI,1.03,103323,19305,M9P
"InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1",InChI,InChI,1.03,103323,19305,M9P
N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,103323,19305,M9P
N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F,SMILES,CACTVS,3.370,103323,19305,M9P
c1ccc(cc1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,103341,19306,BEZ
c1ccc(cc1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,103341,19306,BEZ
"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",InChI,InChI,1.03,103341,19306,BEZ
O=C(O)c1ccccc1,SMILES,ACDLabs,12.01,103341,19306,BEZ
OC(=O)c1ccccc1,SMILES,CACTVS,3.370,103341,19306,BEZ
OC(=O)c1ccccc1,SMILES_CANONICAL,CACTVS,3.370,103341,19306,BEZ
WPYMKLBDIGXBTP-UHFFFAOYSA-N,InChIKey,InChI,1.03,103341,19306,BEZ
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,103342,19306,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103342,19306,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,103342,19306,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,103342,19306,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,103342,19306,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,103342,19306,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,103342,19306,NLE
C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.7.6,103343,19306,M9P
C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,103343,19306,M9P
FC(F)(F)C(O)C(N)CCCNC(=[NH2+])\N,SMILES,ACDLabs,12.01,103343,19306,M9P
GFIZJALAYGNURK-WHFBIAKZSA-O,InChIKey,InChI,1.03,103343,19306,M9P
"InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1",InChI,InChI,1.03,103343,19306,M9P
N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,103343,19306,M9P
N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F,SMILES,CACTVS,3.370,103343,19306,M9P
InChI=1S/Mg/q+2,InChI,InChI,1.03,103363,19307,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,103363,19307,MG
[Mg++],SMILES,CACTVS,3.341,103363,19307,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,103363,19307,MG
[Mg+2],SMILES,ACDLabs,10.04,103363,19307,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,103363,19307,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103363,19307,MG
c1cc(oc1)S(=O)(=O)N,SMILES,OpenEye OEToolkits,1.7.2,103395,19309,EVG
c1cc(oc1)S(=O)(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,103395,19309,EVG
"InChI=1S/C4H5NO3S/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)",InChI,InChI,1.03,103395,19309,EVG
N[S](=O)(=O)c1occc1,SMILES,CACTVS,3.370,103395,19309,EVG
N[S](=O)(=O)c1occc1,SMILES_CANONICAL,CACTVS,3.370,103395,19309,EVG
O=S(=O)(N)c1occc1,SMILES,ACDLabs,12.01,103395,19309,EVG
RHBMVXBGYGIDJN-UHFFFAOYSA-N,InChIKey,InChI,1.03,103395,19309,EVG
InChI=1S/Zn/q+2,InChI,InChI,1.03,103436,19312,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,103436,19312,ZN
[Zn++],SMILES,CACTVS,3.341,103436,19312,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,103436,19312,ZN
[Zn+2],SMILES,ACDLabs,10.04,103436,19312,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,103436,19312,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103436,19312,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,103495,19315,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,103495,19315,ZN
[Zn++],SMILES,CACTVS,3.341,103495,19315,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,103495,19315,ZN
[Zn+2],SMILES,ACDLabs,10.04,103495,19315,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,103495,19315,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103495,19315,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,103549,19319,CA
[Ca++],SMILES,CACTVS,3.341,103549,19319,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,103549,19319,CA
[Ca+2],SMILES,ACDLabs,10.04,103549,19319,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,103549,19319,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103549,19319,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,103549,19319,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,103603,19322,CA
[Ca++],SMILES,CACTVS,3.341,103603,19322,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,103603,19322,CA
[Ca+2],SMILES,ACDLabs,10.04,103603,19322,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,103603,19322,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103603,19322,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,103603,19322,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,103708,19328,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,103708,19328,ZN
[Zn++],SMILES,CACTVS,3.341,103708,19328,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,103708,19328,ZN
[Zn+2],SMILES,ACDLabs,10.04,103708,19328,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,103708,19328,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103708,19328,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,103741,19329,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,103741,19329,ZN
[Zn++],SMILES,CACTVS,3.341,103741,19329,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,103741,19329,ZN
[Zn+2],SMILES,ACDLabs,10.04,103741,19329,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,103741,19329,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103741,19329,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,103788,19331,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,103788,19331,ZN
[Zn++],SMILES,CACTVS,3.341,103788,19331,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,103788,19331,ZN
[Zn+2],SMILES,ACDLabs,10.04,103788,19331,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,103788,19331,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,103788,19331,ZN
CCC(C)C(C(=O)OC)N,SMILES,OpenEye OEToolkits,1.7.6,104138,19355,ILM
CC[C@H](C)[C@@H](C(=O)OC)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,104138,19355,ILM
CC[C@H](C)[C@H](N)C(=O)OC,SMILES_CANONICAL,CACTVS,3.385,104138,19355,ILM
CC[CH](C)[CH](N)C(=O)OC,SMILES,CACTVS,3.385,104138,19355,ILM
"InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1",InChI,InChI,1.03,104138,19355,ILM
O=C(OC)C(N)C(CC)C,SMILES,ACDLabs,12.01,104138,19355,ILM
YXMMTUJDQTVJEN-WDSKDSINSA-N,InChIKey,InChI,1.03,104138,19355,ILM
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,104402,19370,CA
[Ca++],SMILES,CACTVS,3.341,104402,19370,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,104402,19370,CA
[Ca+2],SMILES,ACDLabs,10.04,104402,19370,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,104402,19370,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104402,19370,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,104402,19370,CA
InChI=1S/Mg/q+2,InChI,InChI,1.03,104420,19371,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,104420,19371,MG
[Mg++],SMILES,CACTVS,3.341,104420,19371,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,104420,19371,MG
[Mg+2],SMILES,ACDLabs,10.04,104420,19371,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,104420,19371,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104420,19371,MG
Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5C6CC(C(O6)COP(=O)(O)O)O)C(=O)N4,SMILES,OpenEye OEToolkits,1.7.6,104474,19375,IQG
Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)C(=O)N4,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,104474,19375,IQG
Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6ncccc26,SMILES_CANONICAL,CACTVS,3.385,104474,19375,IQG
Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6ncccc26,SMILES,CACTVS,3.385,104474,19375,IQG
"InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1",InChI,InChI,1.03,104474,19375,IQG
O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O,SMILES,ACDLabs,12.01,104474,19375,IQG
UREWNNCFPTXEDO-BFHYXJOUSA-N,InChIKey,InChI,1.03,104474,19375,IQG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,104496,19376,CA
[Ca++],SMILES,CACTVS,3.341,104496,19376,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,104496,19376,CA
[Ca+2],SMILES,ACDLabs,10.04,104496,19376,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,104496,19376,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104496,19376,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,104496,19376,CA
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,104575,19381,0G
c1nc2c(n1[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,104575,19381,0G
"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m0/s1",InChI,InChI,1.03,104575,19381,0G
NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O,SMILES_CANONICAL,CACTVS,3.352,104575,19381,0G
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.352,104575,19381,0G
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,11.02,104575,19381,0G
RQFCJASXJCIDSX-GIMIYPNGSA-N,InChIKey,InChI,1.03,104575,19381,0G
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,104630,19384,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104630,19384,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,104630,19384,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,104630,19384,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,104630,19384,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,104630,19384,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,104630,19384,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,104631,19384,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104631,19384,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,104631,19384,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,104631,19384,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,104631,19384,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,104631,19384,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,104631,19384,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,104632,19384,NH2
N,SMILES,ACDLabs,10.04,104632,19384,NH2
[NH2],SMILES,CACTVS,3.341,104632,19384,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,104632,19384,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,104632,19384,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104632,19384,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,104632,19384,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,104651,19385,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104651,19385,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,104651,19385,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,104651,19385,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,104651,19385,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,104651,19385,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,104651,19385,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,104652,19385,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104652,19385,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,104652,19385,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,104652,19385,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,104652,19385,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,104652,19385,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,104652,19385,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,104653,19385,NH2
N,SMILES,ACDLabs,10.04,104653,19385,NH2
[NH2],SMILES,CACTVS,3.341,104653,19385,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,104653,19385,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,104653,19385,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104653,19385,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,104653,19385,NH2
Cc1c-2nc(o1)-c3c(oc(n3)[C@@H](NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)[C@@H](NC(=O)c7coc2n7)CCCCN)CCCCN)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,104689,19387,L2H
Cc1c-2nc(o1)-c3c(oc(n3)C(NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)C(NC(=O)c7coc2n7)CCCCN)CCCCN)C,SMILES,OpenEye OEToolkits,1.7.6,104689,19387,L2H
Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN,SMILES_CANONICAL,CACTVS,3.385,104689,19387,L2H
Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[CH](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[CH]2CCCCN,SMILES,CACTVS,3.385,104689,19387,L2H
"InChI=1S/C32H34N10O8/c1-15-23-31-38-20(12-48-31)26(44)35-17(7-3-5-9-33)27-39-22(13-46-27)29-40-21(14-47-29)28-37-19(11-45-28)25(43)36-18(8-4-6-10-34)30-41-24(16(2)49-30)32(42-23)50-15/h11-14,17-18H,3-10,33-34H2,1-2H3,(H,35,44)(H,36,43)/t17-,18-/m0/s1",InChI,InChI,1.03,104689,19387,L2H
O=C5NC(c1nc(c(o1)C)c2oc(c(n2)c3occ(n3)C(=O)NC(c7nc(c4nc(co4)c6nc5co6)co7)CCCCN)C)CCCCN,SMILES,ACDLabs,12.01,104689,19387,L2H
VFOYOVBIUSPROZ-ROUUACIJSA-N,InChIKey,InChI,1.03,104689,19387,L2H
BTIWPBKNTZFNRI-XLPZGREQSA-N,InChIKey,InChI,1.03,104780,19391,5HC
C1C(C(OC1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,104780,19391,5HC
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,104780,19391,5HC
"InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,104780,19391,5HC
NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.370,104780,19391,5HC
NC1=NC(=O)N(C=C1CO)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2,SMILES,CACTVS,3.370,104780,19391,5HC
O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)CC2O,SMILES,ACDLabs,12.01,104780,19391,5HC
CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES,OpenEye OEToolkits,1.7.0,104857,19395,LL5
CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,104857,19395,LL5
CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3,SMILES_CANONICAL,CACTVS,3.370,104857,19395,LL5
CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3,SMILES,CACTVS,3.370,104857,19395,LL5
"InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1",InChI,InChI,1.03,104857,19395,LL5
O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C,SMILES,ACDLabs,12.01,104857,19395,LL5
XUGKZTMKTMWUPY-ZDUSSCGKSA-N,InChIKey,InChI,1.03,104857,19395,LL5
c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,104858,19395,ORI
c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,104858,19395,ORI
"InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+",InChI,InChI,1.03,104858,19395,ORI
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13,SMILES,CACTVS,3.370,104858,19395,ORI
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13,SMILES_CANONICAL,CACTVS,3.370,104858,19395,ORI
O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3,SMILES,ACDLabs,12.01,104858,19395,ORI
PURJGKXXWJKIQR-ISLYRVAYSA-N,InChIKey,InChI,1.03,104858,19395,ORI
C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,104983,19402,BGM
C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,104983,19402,BGM
"InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,104983,19402,BGM
KUFMHNJQBUZBPA-VPENINKCSA-N,InChIKey,InChI,1.03,104983,19402,BGM
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,104983,19402,BGM
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES,CACTVS,3.341,104983,19402,BGM
O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,104983,19402,BGM
Cc1ccccc1CSc2nncn2N,SMILES,CACTVS,3.385,105190,19414,1YO
Cc1ccccc1CSc2nncn2N,SMILES,OpenEye OEToolkits,1.7.6,105190,19414,1YO
Cc1ccccc1CSc2nncn2N,SMILES_CANONICAL,CACTVS,3.385,105190,19414,1YO
Cc1ccccc1CSc2nncn2N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,105190,19414,1YO
"InChI=1S/C10H12N4S/c1-8-4-2-3-5-9(8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3",InChI,InChI,1.03,105190,19414,1YO
S(c1nncn1N)Cc2ccccc2C,SMILES,ACDLabs,12.01,105190,19414,1YO
UVAUEHMNFBWZNL-UHFFFAOYSA-N,InChIKey,InChI,1.03,105190,19414,1YO
InChI=1S/Zn/q+2,InChI,InChI,1.03,105210,19415,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,105210,19415,ZN
[Zn++],SMILES,CACTVS,3.341,105210,19415,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,105210,19415,ZN
[Zn+2],SMILES,ACDLabs,10.04,105210,19415,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,105210,19415,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105210,19415,ZN
C(=C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.6.1,105300,19421,BB9
C(=C(\C(=O)O)/N)/S,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,105300,19421,BB9
"InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-",InChI,InChI,1.03,105300,19421,BB9
NC(=CS)C(O)=O,SMILES,CACTVS,3.352,105300,19421,BB9
N\C(=C/S)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,105300,19421,BB9
O=C(O)/C(N)=C/S,SMILES,ACDLabs,10.04,105300,19421,BB9
SJJZZRKMMDXVIJ-UPHRSURJSA-N,InChIKey,InChI,1.03,105300,19421,BB9
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,105301,19421,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105301,19421,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,105301,19421,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,105301,19421,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,105301,19421,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,105301,19421,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,105301,19421,DHA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,105302,19421,NH2
N,SMILES,ACDLabs,10.04,105302,19421,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,105302,19421,NH2
[NH2],SMILES,CACTVS,3.341,105302,19421,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,105302,19421,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,105302,19421,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105302,19421,NH2
C/C(=C(\C(=O)O)/N)/O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,105303,19421,MOZ
CC(/O)=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,105303,19421,MOZ
CC(=C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.7.6,105303,19421,MOZ
CC(O)=C(N)C(O)=O,SMILES,CACTVS,3.385,105303,19421,MOZ
"InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/b3-2-",InChI,InChI,1.03,105303,19421,MOZ
O=C(O)C(=C(\O)C)\N,SMILES,ACDLabs,12.01,105303,19421,MOZ
VACMTKGMNYPSRC-IHWYPQMZSA-N,InChIKey,InChI,1.03,105303,19421,MOZ
CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@@H]2CC[C@@H](O)CC2)n1,SMILES_CANONICAL,CACTVS,3.385,105304,19421,MH7
CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH](O)CC2)n1,SMILES,CACTVS,3.385,105304,19421,MH7
CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC,SMILES,OpenEye OEToolkits,1.7.6,105304,19421,MH7
CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,105304,19421,MH7
"InChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)/t15-,16-",InChI,InChI,1.03,105304,19421,MH7
O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C,SMILES,ACDLabs,12.01,105304,19421,MH7
XUYGOTAWDBTFJQ-WKILWMFISA-N,InChIKey,InChI,1.03,105304,19421,MH7
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105335,19422,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,105335,19422,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,105335,19422,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,105335,19422,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,105335,19422,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,105335,19422,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,105335,19422,DBU
C(C(=N)C(=O)O)O,SMILES,OpenEye OEToolkits,1.7.0,105336,19422,MH6
[H]/N=C(\CO)/C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,105336,19422,MH6
"InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+",InChI,InChI,1.03,105336,19422,MH6
MUHXUPVPXJXCGV-DUXPYHPUSA-N,InChIKey,InChI,1.03,105336,19422,MH6
OCC(=N)C(O)=O,SMILES,CACTVS,3.370,105336,19422,MH6
OCC(=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,105336,19422,MH6
O=C(O)C(=[N@H])CO,SMILES,ACDLabs,12.01,105336,19422,MH6
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,105337,19422,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105337,19422,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,105337,19422,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,105337,19422,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,105337,19422,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,105337,19422,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,105337,19422,DHA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,105338,19422,NH2
N,SMILES,ACDLabs,10.04,105338,19422,NH2
[NH2],SMILES,CACTVS,3.341,105338,19422,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,105338,19422,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,105338,19422,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105338,19422,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,105338,19422,NH2
C(C(C(=O)O)N)C(C(=O)O)O,SMILES,OpenEye OEToolkits,1.6.1,105339,19422,3GL
C([C@@H](C(=O)O)N)[C@@H](C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,105339,19422,3GL
HBDWQSHEVMSFGY-HRFVKAFMSA-N,InChIKey,InChI,1.03,105339,19422,3GL
"InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1",InChI,InChI,1.03,105339,19422,3GL
N[C@@H](C[C@H](O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,105339,19422,3GL
N[CH](C[CH](O)C(O)=O)C(O)=O,SMILES,CACTVS,3.352,105339,19422,3GL
O=C(O)C(N)CC(O)C(=O)O,SMILES,ACDLabs,10.04,105339,19422,3GL
BSECKLZXEJBFRE-UHFFFAOYSA-N,InChIKey,InChI,1.03,105340,19422,NO1
Cc1c2c(cccc2[nH]c1C(=O)O)CO,SMILES,OpenEye OEToolkits,1.6.1,105340,19422,NO1
Cc1c2c(cccc2[nH]c1C(=O)O)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,105340,19422,NO1
Cc1c([nH]c2cccc(CO)c12)C(O)=O,SMILES,CACTVS,3.352,105340,19422,NO1
Cc1c([nH]c2cccc(CO)c12)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,105340,19422,NO1
"InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15)",InChI,InChI,1.03,105340,19422,NO1
O=C(O)c2c(c1c(cccc1n2)CO)C,SMILES,ACDLabs,10.04,105340,19422,NO1
C(=C(\C(=O)O)/N)/S,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,105341,19422,BB9
C(=C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.6.1,105341,19422,BB9
"InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-",InChI,InChI,1.03,105341,19422,BB9
N\C(=C/S)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,105341,19422,BB9
NC(=CS)C(O)=O,SMILES,CACTVS,3.352,105341,19422,BB9
O=C(O)/C(N)=C/S,SMILES,ACDLabs,10.04,105341,19422,BB9
SJJZZRKMMDXVIJ-UPHRSURJSA-N,InChIKey,InChI,1.03,105341,19422,BB9
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,105373,19423,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105373,19423,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,105373,19423,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,105373,19423,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,105373,19423,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,105373,19423,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,105373,19423,PTR
C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C7C(=CC=C6)c8c(nc9c1c2c3c(c9n8)C=CC=[N]3[Ru+2]36([N]2=CC=C1)([N]1=C(C=CC=C1)C1=[N]3C=CC=C1)[N]1=C(C=CC=C1)C1=[N]6C=CC=C1)C1=CC=C[N]4=C17)[N]1=CC=CC=C1C1=CC=CC=[N]51,SMILES,OpenEye OEToolkits,1.7.6,105567,19435,RUL
C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C7C(=CC=C6)c8c(nc9c1c2c3c(c9n8)C=CC=[N]3[Ru+2]36([N]2=CC=C1)([N]1=C(C=CC=C1)C1=[N]3C=CC=C1)[N]1=C(C=CC=C1)C1=[N]6C=CC=C1)C1=CC=C[N]4=C17)[N]1=CC=CC=C1C1=CC=CC=[N]51,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,105567,19435,RUL
CUPZTUKKQZECGK-UHFFFAOYSA-N,InChIKey,InChI,1.03,105567,19435,RUL
InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h1-12H;4*1-8H;;/q;;;;;2*+2,InChI,InChI,1.03,105567,19435,RUL
n1c%13c(nc4c1c2cccn%11c2c3n(cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16ccccn%16%17)n%18ccccc%18c%19ccccn%19%20,SMILES,ACDLabs,12.01,105567,19435,RUL
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%12nc9%11,SMILES,CACTVS,3.385,105567,19435,RUL
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%12nc9%11,SMILES_CANONICAL,CACTVS,3.385,105567,19435,RUL
CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,105609,19437,DPC
CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,105609,19437,DPC
CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105609,19437,DPC
CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,105609,19437,DPC
"InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1",InChI,InChI,1.03,105609,19437,DPC
O=C(O)C=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2,SMILES,ACDLabs,10.04,105609,19437,DPC
ZNRGSYNQOLEMKF-CGTJXYLNSA-N,InChIKey,InChI,1.03,105609,19437,DPC
BLNZPBQNKBWMDS-LZLYRXPVSA-N,InChIKey,InChI,1.03,105684,19441,N4S
C1C(C(OC1N2C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,105684,19441,N4S
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,105684,19441,N4S
"InChI=1S/C19H37N6O7P/c20-6-3-9-21-7-1-2-8-22-10-4-11-23-17-5-12-25(19(27)24-17)18-13-15(26)16(32-18)14-31-33(28,29)30/h5,12,15-16,18,21-22,26H,1-4,6-11,13-14,20H2,(H,23,24,27)(H2,28,29,30)/t15-,16+,18+/m0/s1",InChI,InChI,1.03,105684,19441,N4S
NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.385,105684,19441,N4S
NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2,SMILES,CACTVS,3.385,105684,19441,N4S
O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCCNCCCCNCCCN)C=C1)CC2O,SMILES,ACDLabs,12.01,105684,19441,N4S
InChI=1S/Zn/q+2,InChI,InChI,1.03,105706,19442,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,105706,19442,ZN
[Zn++],SMILES,CACTVS,3.341,105706,19442,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,105706,19442,ZN
[Zn+2],SMILES,ACDLabs,10.04,105706,19442,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,105706,19442,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105706,19442,ZN
[Zn++],SMILES,CACTVS,3.341,107185,19522,ZN
C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C(C=CC=C6)C7=[N]4C=CC=C7)[N]8=C9C(=CC=C8)c1c(nc2c3c4c6c(c2n1)C=CC=[N]6[Ru+2]12([N]4=CC=C3)([N]3=C(C=CC=C3)C3=[N]1C=CC=C3)[N]1=C(C=CC=C1)C1=[N]2C=CC=C1)C1=C9[N]5=CC=C1,SMILES,OpenEye OEToolkits,1.7.6,105805,19448,2FJ
C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C(C=CC=C6)C7=[N]4C=CC=C7)[N]8=C9C(=CC=C8)c1c(nc2c3c4c6c(c2n1)C=CC=[N]6[Ru+2]12([N]4=CC=C3)([N]3=C(C=CC=C3)C3=[N]1C=CC=C3)[N]1=C(C=CC=C1)C1=[N]2C=CC=C1)C1=C9[N]5=CC=C1,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,105805,19448,2FJ
CUPZTUKKQZECGK-UHFFFAOYSA-N,InChIKey,InChI,1.03,105805,19448,2FJ
InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h1-12H;4*1-8H;;/q;;;;;2*+2,InChI,InChI,1.03,105805,19448,2FJ
n1cc(nc4c1c2cccnc2c3n(cccc34)[Ru+2]7(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9)ccccn!ccccccn[Ru+2] !(nccccccccccn)nccccccccccn,SMILES,ACDLabs,12.01,105805,19448,2FJ
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8cn|3cccccncccccn|[Ru++]||(|nccccccccccn|)(|ncccccc ccccn| )|n!cccc(c!c)cnc9,SMILES,CACTVS,3.385,105805,19448,2FJ
[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8cn|3cccccncccccn|[Ru++]||(|nccccccccccn|)(|ncccccc ccccn| )|n!cccc(c!c)cnc9,SMILES_CANONICAL,CACTVS,3.385,105805,19448,2FJ
FKNQFGJONOIPTF-UHFFFAOYSA-N,InChIKey,InChI,1.03,105806,19448,NA
InChI=1S/Na/q+1,InChI,InChI,1.03,105806,19448,NA
[Na+],SMILES,ACDLabs,10.04,105806,19448,NA
[Na+],SMILES,CACTVS,3.341,105806,19448,NA
[Na+],SMILES,OpenEye OEToolkits,1.5.0,105806,19448,NA
[Na+],SMILES_CANONICAL,CACTVS,3.341,105806,19448,NA
[Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105806,19448,NA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,105840,19450,NH2
N,SMILES,ACDLabs,10.04,105840,19450,NH2
[NH2],SMILES,CACTVS,3.341,105840,19450,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,105840,19450,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,105840,19450,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105840,19450,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,105840,19450,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,105913,19454,NH2
N,SMILES,ACDLabs,10.04,105913,19454,NH2
[NH2],SMILES,CACTVS,3.341,105913,19454,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,105913,19454,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,105913,19454,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105913,19454,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,105913,19454,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,105946,19455,NH2
N,SMILES,ACDLabs,10.04,105946,19455,NH2
[NH2],SMILES,CACTVS,3.341,105946,19455,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,105946,19455,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,105946,19455,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105946,19455,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,105946,19455,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,105976,19456,NH2
N,SMILES,ACDLabs,10.04,105976,19456,NH2
[NH2],SMILES,CACTVS,3.341,105976,19456,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,105976,19456,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,105976,19456,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,105976,19456,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,105976,19456,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,106004,19457,NH2
N,SMILES,ACDLabs,10.04,106004,19457,NH2
[NH2],SMILES,CACTVS,3.341,106004,19457,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,106004,19457,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,106004,19457,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,106004,19457,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,106004,19457,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,106275,19472,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,106275,19472,ZN
[Zn++],SMILES,CACTVS,3.341,106275,19472,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,106275,19472,ZN
[Zn+2],SMILES,ACDLabs,10.04,106275,19472,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,106275,19472,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,106275,19472,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,106298,19473,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,106298,19473,ZN
[Zn++],SMILES,CACTVS,3.341,106298,19473,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,106298,19473,ZN
[Zn+2],SMILES,ACDLabs,10.04,106298,19473,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,106298,19473,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,106298,19473,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,106520,19486,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,106520,19486,ZN
[Zn++],SMILES,CACTVS,3.341,106520,19486,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,106520,19486,ZN
[Zn+2],SMILES,ACDLabs,10.04,106520,19486,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,106520,19486,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,106520,19486,ZN
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,106936,19510,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,106936,19510,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,106936,19510,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,106936,19510,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,106936,19510,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,106936,19510,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,106936,19510,ADP
InChI=1S/Zn/q+2,InChI,InChI,1.03,107185,19522,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,107185,19522,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,107185,19522,ZN
[Zn+2],SMILES,ACDLabs,10.04,107185,19522,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,107185,19522,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,107185,19522,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,107485,19540,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,107485,19540,ZN
[Zn++],SMILES,CACTVS,3.341,107485,19540,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,107485,19540,ZN
[Zn+2],SMILES,ACDLabs,10.04,107485,19540,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,107485,19540,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,107485,19540,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,107829,19555,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,107829,19555,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,107829,19555,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,107829,19555,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,107829,19555,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,107829,19555,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,107829,19555,HYP
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,107847,19556,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,107847,19556,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,107847,19556,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,107847,19556,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,107847,19556,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,107847,19556,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,107847,19556,HYP
[Cd++],SMILES,CACTVS,3.341,107866,19557,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,107866,19557,CD
[Cd+2],SMILES,ACDLabs,10.04,107866,19557,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,107866,19557,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,107866,19557,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,107866,19557,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,107866,19557,CD
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,107968,19562,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,107968,19562,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,107968,19562,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,107968,19562,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,107968,19562,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,107968,19562,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,107968,19562,PTR
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,108000,19563,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,108000,19563,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,108000,19563,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,108000,19563,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,108000,19563,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,108000,19563,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108000,19563,FOL
"InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1",InChI,InChI,1.03,108019,19564,THG
MSTNYGQPCMXVAQ-RYUDHWBXSA-N,InChIKey,InChI,1.03,108019,19564,THG
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,108019,19564,THG
NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1,SMILES,CACTVS,3.341,108019,19564,THG
O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O,SMILES,ACDLabs,10.04,108019,19564,THG
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N,SMILES,OpenEye OEToolkits,1.5.0,108019,19564,THG
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108019,19564,THG
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,108041,19565,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,108041,19565,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,108041,19565,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,108041,19565,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,108041,19565,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108041,19565,NDP
"InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1",InChI,InChI,1.03,108042,19565,THG
MSTNYGQPCMXVAQ-RYUDHWBXSA-N,InChIKey,InChI,1.03,108042,19565,THG
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,108042,19565,THG
NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1,SMILES,CACTVS,3.341,108042,19565,THG
O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O,SMILES,ACDLabs,10.04,108042,19565,THG
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N,SMILES,OpenEye OEToolkits,1.5.0,108042,19565,THG
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108042,19565,THG
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,108063,19566,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,108063,19566,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,108063,19566,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,108063,19566,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,108063,19566,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108063,19566,NDP
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,108085,19567,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,108085,19567,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,108085,19567,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,108085,19567,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,108085,19567,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108085,19567,NDP
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,108086,19567,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,108086,19567,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,108086,19567,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,108086,19567,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,108086,19567,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,108086,19567,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108086,19567,FOL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,108255,19577,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108255,19577,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,108255,19577,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,108255,19577,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,108255,19577,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,108255,19577,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,108255,19577,ABA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,108274,19578,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108274,19578,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,108274,19578,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,108274,19578,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,108274,19578,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,108274,19578,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,108274,19578,ABA
CC=O,SMILES,CACTVS,3.341,108314,19580,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,108314,19580,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,108314,19580,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108314,19580,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,108314,19580,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,108314,19580,ACE
O=CC,SMILES,ACDLabs,10.04,108314,19580,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,108315,19580,NH2
N,SMILES,ACDLabs,10.04,108315,19580,NH2
[NH2],SMILES,CACTVS,3.341,108315,19580,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,108315,19580,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,108315,19580,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108315,19580,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,108315,19580,NH2
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,108432,19587,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108432,19587,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,108432,19587,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,108432,19587,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,108432,19587,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,108432,19587,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,108432,19587,ABA
Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c(cccc6n5)C,SMILES,OpenEye OEToolkits,1.7.2,108501,19592,XR2
Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c(cccc6n5)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,108501,19592,XR2
Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12,SMILES,CACTVS,3.370,108501,19592,XR2
Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12,SMILES_CANONICAL,CACTVS,3.370,108501,19592,XR2
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109011,19619,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109011,19619,DBB
"InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/p+4",InChI,InChI,1.03,108501,19592,XR2
O=C(c2c1[nH+]c3c(cccc3nc1ccc2)C)NCC[NH2+]CC[NH2+]CCNC(=O)c5c4[nH+]c6c(nc4ccc5)cccc6C,SMILES,ACDLabs,12.01,108501,19592,XR2
SFOADSRLCHRTKT-UHFFFAOYSA-R,InChIKey,InChI,1.03,108501,19592,XR2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,108519,19593,CA
[Ca++],SMILES,CACTVS,3.341,108519,19593,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,108519,19593,CA
[Ca+2],SMILES,ACDLabs,10.04,108519,19593,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,108519,19593,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108519,19593,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,108519,19593,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,108520,19593,NH2
N,SMILES,ACDLabs,10.04,108520,19593,NH2
[NH2],SMILES,CACTVS,3.341,108520,19593,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,108520,19593,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,108520,19593,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108520,19593,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,108520,19593,NH2
C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C,SMILES,OpenEye OEToolkits,1.7.6,108541,19594,PQ3
C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,108541,19594,PQ3
Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17,SMILES,CACTVS,3.385,108541,19594,PQ3
Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17,SMILES_CANONICAL,CACTVS,3.385,108541,19594,PQ3
"InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42)",InChI,InChI,1.03,108541,19594,PQ3
TXHVLDXCHPTTDG-UHFFFAOYSA-N,InChIKey,InChI,1.03,108541,19594,PQ3
InChI=1/H3N/h1H3,InChI,InChI,1.02b,108688,19602,NH2
N,SMILES,ACDLabs,10.04,108688,19602,NH2
[NH2],SMILES,CACTVS,3.341,108688,19602,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,108688,19602,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,108688,19602,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108688,19602,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,108688,19602,NH2
CC=O,SMILES,CACTVS,3.341,108689,19602,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,108689,19602,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,108689,19602,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108689,19602,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,108689,19602,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,108689,19602,ACE
O=CC,SMILES,ACDLabs,10.04,108689,19602,ACE
InChI=1S/Zn/q+2,InChI,InChI,1.03,108690,19602,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,108690,19602,ZN
[Zn++],SMILES,CACTVS,3.341,108690,19602,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,108690,19602,ZN
[Zn+2],SMILES,ACDLabs,10.04,108690,19602,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,108690,19602,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108690,19602,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,108736,19604,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,108736,19604,CA
[Ca++],SMILES,CACTVS,3.341,108736,19604,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,108736,19604,CA
[Ca+2],SMILES,ACDLabs,10.04,108736,19604,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,108736,19604,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,108736,19604,CA
CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES,OpenEye OEToolkits,1.7.6,108814,19608,PKA
CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES_CANONICAL,CACTVS,3.385,108814,19608,PKA
CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,108814,19608,PKA
CC[CH](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES,CACTVS,3.385,108814,19608,PKA
Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC)C,SMILES,ACDLabs,12.01,108814,19608,PKA
"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1",InChI,InChI,1.03,108814,19608,PKA
RAVIZVQZGXBOQO-CQSZACIVSA-N,InChIKey,InChI,1.03,108814,19608,PKA
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109008,19619,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,109008,19619,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109008,19619,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,109008,19619,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,109008,19619,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,109008,19619,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,109008,19619,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,109009,19619,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109009,19619,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109009,19619,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,109009,19619,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,109009,19619,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,109009,19619,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,109009,19619,DAL
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,109010,19619,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109010,19619,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,109010,19619,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,109010,19619,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109010,19619,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,109010,19619,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,109010,19619,DHA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,109011,19619,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,109011,19619,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,109011,19619,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,109011,19619,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,109011,19619,DBB
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,109012,19619,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109012,19619,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,109012,19619,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109012,19619,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,109012,19619,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,109012,19619,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,109012,19619,HYP
C(=CS)N,SMILES,OpenEye OEToolkits,1.5.0,109013,19619,TEE
C(=CS)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109013,19619,TEE
"InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1-",InChI,InChI,1.03,109013,19619,TEE
JLZMZFJVTNYDOT-UPHRSURJSA-N,InChIKey,InChI,1.03,109013,19619,TEE
N\C=C/S,SMILES_CANONICAL,CACTVS,3.341,109013,19619,TEE
NC=CS,SMILES,CACTVS,3.341,109013,19619,TEE
S/C=C\N,SMILES,ACDLabs,10.04,109013,19619,TEE
c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,109014,19619,5CW
c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,109014,19619,5CW
"InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1",InChI,InChI,1.03,109014,19619,5CW
N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,109014,19619,5CW
N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O,SMILES,CACTVS,3.385,109014,19619,5CW
O=C(O)C(N)Cc2c1cc(Cl)ccc1nc2,SMILES,ACDLabs,12.01,109014,19619,5CW
TUKKZLIDCNWKIN-VIFPVBQESA-N,InChIKey,InChI,1.03,109014,19619,5CW
"InChI=1S/C12H16IN4O7P/c13-1-2-16-5-15-11-10(12(16)19)14-6-17(11)9-3-7(18)8(24-9)4-23-25(20,21)22/h5-9,18H,1-4H2,(H2,20,21,22)/t7-,8+,9+/m0/s1",InChI,InChI,1.03,109035,19620,EDI
O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1=O)CCI)CC3O,SMILES,ACDLabs,12.01,109035,19620,EDI
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23,SMILES_CANONICAL,CACTVS,3.385,109035,19620,EDI
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23,SMILES,CACTVS,3.385,109035,19620,EDI
VZODOTFJXVCKSN-DJLDLDEBSA-N,InChIKey,InChI,1.03,109035,19620,EDI
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN(C2=O)CCI,SMILES,OpenEye OEToolkits,1.7.6,109035,19620,EDI
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN(C2=O)CCI,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,109035,19620,EDI
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,109079,19622,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,109079,19622,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,109079,19622,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,109079,19622,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,109079,19622,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,109079,19622,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109079,19622,FES
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,109209,19629,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.341,109209,19629,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.341,109209,19629,CYC
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109209,19629,CYC
"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1",InChI,InChI,1.03,109209,19629,CYC
VXTXPYZGDQPMHK-GMXXPEQVSA-N,InChIKey,InChI,1.03,109209,19629,CYC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,109328,19638,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109328,19638,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,109328,19638,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,109328,19638,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,109328,19638,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,109328,19638,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,109328,19638,HEC
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,109591,19655,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109591,19655,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,109591,19655,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,109591,19655,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109591,19655,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,109591,19655,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,109591,19655,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,109610,19656,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,109610,19656,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,109610,19656,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,109610,19656,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,109610,19656,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,109610,19656,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,109610,19656,PTR
AFIPVZHEZSDVQA-VPJKUYQRSA-N,InChIKey,InChI,1.03,109664,19659,RBD
c1nc2c(c(n1)N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,109664,19659,RBD
c1nc2c(c(n1)N3C[C@H]([C@@H](C3)O)O)ncn2[C@H]4C[C@@H]([C@H](O4)COP(O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,109664,19659,RBD
"InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8+,9+,10+,11+/m0/s1",InChI,InChI,1.03,109664,19659,RBD
n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O,SMILES,ACDLabs,12.01,109664,19659,RBD
O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@@H](O)[C@H](O)C4,SMILES_CANONICAL,CACTVS,3.385,109664,19659,RBD
O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[CH](O)[CH](O)C4,SMILES,CACTVS,3.385,109664,19659,RBD
AFIPVZHEZSDVQA-LADJIXMOSA-N,InChIKey,InChI,1.03,109707,19661,SDE
c1nc2c(c(n1)N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,109707,19661,SDE
c1nc2c(c(n1)N3C[C@@H]([C@H](C3)O)O)ncn2[C@H]4C[C@@H]([C@H](O4)COP(O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,109707,19661,SDE
"InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8-,9-,10+,11+/m0/s1",InChI,InChI,1.03,109707,19661,SDE
n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O,SMILES,ACDLabs,12.01,109707,19661,SDE
O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@H](O)[C@@H](O)C4,SMILES_CANONICAL,CACTVS,3.385,109707,19661,SDE
O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[CH](O)[CH](O)C4,SMILES,CACTVS,3.385,109707,19661,SDE
Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O,SMILES,ACDLabs,12.01,109779,19664,SFQ
"InChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)",InChI,InChI,1.03,109779,19664,SFQ
OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2,SMILES,CACTVS,3.385,109779,19664,SFQ
OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2,SMILES_CANONICAL,CACTVS,3.385,109779,19664,SFQ
PLJIQKJMJAHNRG-UHFFFAOYSA-N,InChIKey,InChI,1.03,109779,19664,SFQ
c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I,SMILES,OpenEye OEToolkits,1.7.6,109779,19664,SFQ
c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,109779,19664,SFQ
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,110025,1968,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110025,1968,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,110025,1968,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,110025,1968,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,110025,1968,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,110025,1968,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,110025,1968,NLE
InChI=1S/Zn/q+2,InChI,InChI,1.03,110080,19682,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,110080,19682,ZN
[Zn++],SMILES,CACTVS,3.341,110080,19682,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,110080,19682,ZN
[Zn+2],SMILES,ACDLabs,10.04,110080,19682,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,110080,19682,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110080,19682,ZN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,110109,19683,entity_GLC
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110109,19683,entity_GLC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",InChI,InChI,1.03,110109,19683,entity_GLC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,110109,19683,entity_GLC
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,110109,19683,entity_GLC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,110109,19683,entity_GLC
WQZGKKKJIJFFOK-DVKNGEFBSA-N,InChIKey,InChI,1.03,110109,19683,entity_GLC
InChI=1S/Mg/q+2,InChI,InChI,1.03,110243,19692,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,110243,19692,MG
[Mg++],SMILES,CACTVS,3.341,110243,19692,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,110243,19692,MG
[Mg+2],SMILES,ACDLabs,10.04,110243,19692,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,110243,19692,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110243,19692,MG
InChI=1S/H2O/h1H2,InChI,InChI,1.03,110244,19692,HOH
O,SMILES,ACDLabs,10.04,110244,19692,HOH
O,SMILES,CACTVS,3.341,110244,19692,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,110244,19692,HOH
O,SMILES_CANONICAL,CACTVS,3.341,110244,19692,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110244,19692,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,110244,19692,HOH
InChI=1S/Zn/q+2,InChI,InChI,1.03,110288,19694,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,110288,19694,ZN
[Zn++],SMILES,CACTVS,3.341,110288,19694,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,110288,19694,ZN
[Zn+2],SMILES,ACDLabs,10.04,110288,19694,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,110288,19694,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110288,19694,ZN
c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C(C6)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,110310,19695,2QL
c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,110310,19695,2QL
HWQNIRBJKZENJU-CTUHWIOQSA-N,InChIKey,InChI,1.03,110310,19695,2QL
"InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1",InChI,InChI,1.03,110310,19695,2QL
OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O,SMILES,ACDLabs,12.01,110310,19695,2QL
O[C@@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,110310,19695,2QL
O[CH]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[CH](O)[CH]1O,SMILES,CACTVS,3.385,110310,19695,2QL
c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C(C6)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,110330,19696,2QL
c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,110330,19696,2QL
HWQNIRBJKZENJU-CTUHWIOQSA-N,InChIKey,InChI,1.03,110330,19696,2QL
"InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1",InChI,InChI,1.03,110330,19696,2QL
OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O,SMILES,ACDLabs,12.01,110330,19696,2QL
O[C@@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,110330,19696,2QL
O[CH]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[CH](O)[CH]1O,SMILES,CACTVS,3.385,110330,19696,2QL
c1c(c2c([nH]1)N=C(NC2=O)N)CN,SMILES,OpenEye OEToolkits,1.5.0,110367,19698,PRF
c1c(c2c([nH]1)N=C(NC2=O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110367,19698,PRF
"InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)",InChI,InChI,1.03,110367,19698,PRF
MEYMBLGOKYDGLZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,110367,19698,PRF
NCc1c[nH]c2N=C(N)NC(=O)c12,SMILES,CACTVS,3.341,110367,19698,PRF
NCc1c[nH]c2N=C(N)NC(=O)c12,SMILES_CANONICAL,CACTVS,3.341,110367,19698,PRF
O=C1c2c(cnc2N=C(N1)N)CN,SMILES,ACDLabs,10.04,110367,19698,PRF
InChI=1S/Zn/q+2,InChI,InChI,1.03,110711,19716,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,110711,19716,ZN
[Zn++],SMILES,CACTVS,3.341,110711,19716,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,110711,19716,ZN
[Zn+2],SMILES,ACDLabs,10.04,110711,19716,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,110711,19716,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110711,19716,ZN
InChI=1S/2Fe.2S,InChI,InChI,1.03,110730,19717,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,110730,19717,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,110730,19717,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,110730,19717,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,110730,19717,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110730,19717,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,110730,19717,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,110752,19718,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,110752,19718,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,110752,19718,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,110752,19718,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,110752,19718,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,110752,19718,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110752,19718,FES
Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,110929,19727,KET
Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,110929,19727,KET
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O,SMILES_CANONICAL,CACTVS,3.341,110929,19727,KET
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O,SMILES,CACTVS,3.341,110929,19727,KET
"InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1",InChI,InChI,1.03,110929,19727,KET
O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O,SMILES,ACDLabs,10.04,110929,19727,KET
OEULMZWKJBFRJF-LPQZUGQSSA-O,InChIKey,InChI,1.03,110929,19727,KET
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,111137,19738,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111137,19738,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,111137,19738,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,111137,19738,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,111137,19738,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,111137,19738,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,111137,19738,ALY
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,111178,19740,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,111178,19740,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,111178,19740,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,111178,19740,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,111178,19740,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,111178,19740,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,111178,19740,HEM
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,SMILES_CANONICAL,CACTVS,3.341,111179,19740,CAM
CC1(C)[CH]2CC[C]1(C)C(=O)C2,SMILES,CACTVS,3.341,111179,19740,CAM
CC1(C2CCC1(C(=O)C2)C)C,SMILES,OpenEye OEToolkits,1.5.0,111179,19740,CAM
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111179,19740,CAM
DSSYKIVIOFKYAU-XCBNKYQSSA-N,InChIKey,InChI,1.03,111179,19740,CAM
"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",InChI,InChI,1.03,111179,19740,CAM
O=C1CC2CCC1(C)C2(C)C,SMILES,ACDLabs,10.04,111179,19740,CAM
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,111180,19740,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,111180,19740,CYN
[C-]#N,SMILES,ACDLabs,10.04,111180,19740,CYN
[C-]#N,SMILES,CACTVS,3.341,111180,19740,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,111180,19740,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,111180,19740,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111180,19740,CYN
C(CC(C(=O)O)N)CNC(=O)N,SMILES,OpenEye OEToolkits,1.7.0,111219,19742,CIR
C(C[C@@H](C(=O)O)N)CNC(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,111219,19742,CIR
[NH2],SMILES,CACTVS,3.341,113542,19883,NH2
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",InChI,InChI,1.03,111219,19742,CIR
N[C@@H](CCCNC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,111219,19742,CIR
N[CH](CCCNC(N)=O)C(O)=O,SMILES,CACTVS,3.370,111219,19742,CIR
O=C(O)C(N)CCCNC(=O)N,SMILES,ACDLabs,12.01,111219,19742,CIR
RHGKLRLOHDJJDR-BYPYZUCNSA-N,InChIKey,InChI,1.03,111219,19742,CIR
C(CC(C(=O)O)N)CNC(=O)N,SMILES,OpenEye OEToolkits,1.7.0,111249,19744,CIR
C(C[C@@H](C(=O)O)N)CNC(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,111249,19744,CIR
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",InChI,InChI,1.03,111249,19744,CIR
N[C@@H](CCCNC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,111249,19744,CIR
N[CH](CCCNC(N)=O)C(O)=O,SMILES,CACTVS,3.370,111249,19744,CIR
O=C(O)C(N)CCCNC(=O)N,SMILES,ACDLabs,12.01,111249,19744,CIR
RHGKLRLOHDJJDR-BYPYZUCNSA-N,InChIKey,InChI,1.03,111249,19744,CIR
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,111321,19748,BGC
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,111321,19748,BGC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,111321,19748,BGC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,111321,19748,BGC
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,111321,19748,BGC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,111321,19748,BGC
WQZGKKKJIJFFOK-VFUOTHLCSA-N,InChIKey,InChI,1.03,111321,19748,BGC
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,111322,19748,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,111322,19748,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,111322,19748,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,111322,19748,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,111322,19748,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,111322,19748,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,111322,19748,GAL
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,111323,19748,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,111323,19748,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111323,19748,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,111323,19748,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,111323,19748,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,111323,19748,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,111323,19748,FUC
CC=O,SMILES,CACTVS,3.341,111526,19759,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,111526,19759,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,111526,19759,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111526,19759,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,111526,19759,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,111526,19759,ACE
O=CC,SMILES,ACDLabs,10.04,111526,19759,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,111527,19759,NH2
N,SMILES,ACDLabs,10.04,111527,19759,NH2
[NH2],SMILES,CACTVS,3.341,111527,19759,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,111527,19759,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,111527,19759,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111527,19759,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,111527,19759,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,111528,19759,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,111528,19759,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,111528,19759,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,111528,19759,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,111528,19759,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,111528,19759,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,111528,19759,A2G
InChI=1S/K/q+1,InChI,InChI,1.03,111548,19763,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,111548,19763,K
[K+],SMILES,ACDLabs,10.04,111548,19763,K
[K+],SMILES,CACTVS,3.341,111548,19763,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,111548,19763,K
[K+],SMILES_CANONICAL,CACTVS,3.341,111548,19763,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111548,19763,K
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,111549,19763,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,111549,19763,CYN
[C-]#N,SMILES,ACDLabs,10.04,111549,19763,CYN
[C-]#N,SMILES,CACTVS,3.341,111549,19763,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,111549,19763,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,111549,19763,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111549,19763,CYN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,111550,19763,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,111550,19763,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,111550,19763,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,111550,19763,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,111550,19763,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,111550,19763,HEM
[NH2],SMILES,OpenEye OEToolkits,1.5.0,113542,19883,NH2
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,111550,19763,HEM
InChI=1S/Zn/q+2,InChI,InChI,1.03,111699,19771,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,111699,19771,ZN
[Zn++],SMILES,CACTVS,3.341,111699,19771,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,111699,19771,ZN
[Zn+2],SMILES,ACDLabs,10.04,111699,19771,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,111699,19771,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111699,19771,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,111971,19789,CA
[Ca++],SMILES,CACTVS,3.341,111971,19789,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,111971,19789,CA
[Ca+2],SMILES,ACDLabs,10.04,111971,19789,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,111971,19789,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,111971,19789,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,111971,19789,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,112320,19816,CA
[Ca++],SMILES,CACTVS,3.341,112320,19816,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,112320,19816,CA
[Ca+2],SMILES,ACDLabs,10.04,112320,19816,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,112320,19816,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,112320,19816,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,112320,19816,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,112346,19817,CA
[Ca++],SMILES,CACTVS,3.341,112346,19817,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,112346,19817,CA
[Ca+2],SMILES,ACDLabs,10.04,112346,19817,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,112346,19817,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,112346,19817,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,112346,19817,CA
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,112390,19819,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,112390,19819,CYN
[C-]#N,SMILES,ACDLabs,10.04,112390,19819,CYN
[C-]#N,SMILES,CACTVS,3.341,112390,19819,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,112390,19819,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,112390,19819,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,112390,19819,CYN
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(=O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,112426,19822,DHE
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C(=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,112426,19822,DHE
Cc1c(CCC(O)=O)c2=Cc3n4[Fe]5|6|N7=C(C=c1n25)C(=O)[C](C)(CC(O)=O)C7=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C8=O,SMILES,CACTVS,3.341,112426,19822,DHE
Cc1c(CCC(O)=O)c2=Cc3n4[Fe]5|6|N7=C(C=c1n25)C(=O)[C@](C)(CC(O)=O)C7=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)=O)C8=O,SMILES_CANONICAL,CACTVS,3.341,112426,19822,DHE
"InChI=1/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1/fC34H32N4O10.Fe/h39,41,43,45H;/q-2;m/b19-9-,20-11-,21-10-,22-10-,23-9-,24-12-,25-11-,26-12-;/rC34H32FeN4O10/c1-15-17(5-7-27(40)41)21-10-22-18(6-8-28(42)43)16(2)20-11-25-33(3,13-29(44)45)32(49)24-12-26-34(4,14-30(46)47)31(48)23-9-19(15)36(21)35(37(20)22,38(23)26)39(24)25/h9-12H,5-8,13-14H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t33-,34-/m1/s1/f/h40,42,44,46H",InChI,InChI,1.02b,112426,19822,DHE
XLQCGNUTSJTZNF-SOFPVUHFDM,InChIKey,InChI,1.02b,112426,19822,DHE
c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S,SMILES,OpenEye OEToolkits,1.7.6,112492,19826,2W7
c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,112492,19826,2W7
"InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19-",InChI,InChI,1.03,112492,19826,2W7
O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4,SMILES,ACDLabs,12.01,112492,19826,2W7
Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3,SMILES,CACTVS,3.370,112492,19826,2W7
Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3,SMILES_CANONICAL,CACTVS,3.370,112492,19826,2W7
XDQOSIXIPHKGDJ-KRFSREQESA-N,InChIKey,InChI,1.03,112492,19826,2W7
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,112809,19843,GCH
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,112809,19843,GCH
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,112809,19843,GCH
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,112809,19843,GCH
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",InChI,InChI,1.03,112809,19843,GCH
O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,112809,19843,GCH
RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,InChI,1.03,112809,19843,GCH
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES,OpenEye OEToolkits,1.7.6,112810,19843,CHO
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,112810,19843,CHO
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_CANONICAL,CACTVS,3.370,112810,19843,CHO
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C,SMILES,CACTVS,3.370,112810,19843,CHO
GHCZAUBVMUEKKP-GYPHWSFCSA-N,InChIKey,InChI,1.03,112810,19843,CHO
"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",InChI,InChI,1.03,112810,19843,CHO
O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C,SMILES,ACDLabs,12.01,112810,19843,CHO
ATYDIVLPRYGUHN-MHRKVAGWSA-N,InChIKey,InChI,1.03,113003,19853,FAG
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES_CANONICAL,CACTVS,3.341,113003,19853,FAG
COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES,CACTVS,3.341,113003,19853,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,113003,19853,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113003,19853,FAG
"InChI=1S/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1",InChI,InChI,1.03,113003,19853,FAG
O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O,SMILES,ACDLabs,10.04,113003,19853,FAG
InChI=1S/Zn/q+2,InChI,InChI,1.03,113041,19855,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,113041,19855,ZN
[Zn++],SMILES,CACTVS,3.341,113041,19855,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,113041,19855,ZN
[Zn+2],SMILES,ACDLabs,10.04,113041,19855,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,113041,19855,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113041,19855,ZN
CC(C)CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,113064,19856,I4G
CC(C)CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,113064,19856,I4G
CC(C)CNCC(O)=O,SMILES,CACTVS,3.385,113064,19856,I4G
CC(C)CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,113064,19856,I4G
"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",InChI,InChI,1.03,113064,19856,I4G
O=C(O)CNCC(C)C,SMILES,ACDLabs,12.01,113064,19856,I4G
VKZGJEWGVNFKPE-UHFFFAOYSA-N,InChIKey,InChI,1.03,113064,19856,I4G
InChI=1/H3N/h1H3,InChI,InChI,1.02b,113065,19856,NH2
N,SMILES,ACDLabs,10.04,113065,19856,NH2
[NH2],SMILES,CACTVS,3.341,113065,19856,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,113065,19856,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,113065,19856,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113065,19856,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,113065,19856,NH2
*,SMILES,OpenEye OEToolkits,1.5.0,113066,19856,UNX
*,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113066,19856,UNX
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,113087,19857,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113087,19857,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,113087,19857,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,113087,19857,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,113087,19857,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,113087,19857,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,113087,19857,PTR
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,113088,19857,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113088,19857,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,113088,19857,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,113088,19857,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,113088,19857,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,113088,19857,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,113088,19857,TPO
InChI=1S/Zn/q+2,InChI,InChI,1.03,113089,19857,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,113089,19857,ZN
[Zn++],SMILES,CACTVS,3.341,113089,19857,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,113089,19857,ZN
[Zn+2],SMILES,ACDLabs,10.04,113089,19857,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,113089,19857,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113089,19857,ZN
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,113112,19858,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113112,19858,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,113112,19858,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,113112,19858,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,113112,19858,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,113112,19858,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,113112,19858,TPO
InChI=1S/Zn/q+2,InChI,InChI,1.03,113113,19858,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,113113,19858,ZN
[Zn++],SMILES,CACTVS,3.341,113113,19858,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,113113,19858,ZN
[Zn+2],SMILES,ACDLabs,10.04,113113,19858,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,113113,19858,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113113,19858,ZN
ATYDIVLPRYGUHN-MHRKVAGWSA-N,InChIKey,InChI,1.03,113174,19861,FAG
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES_CANONICAL,CACTVS,3.341,113174,19861,FAG
COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES,CACTVS,3.341,113174,19861,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,113174,19861,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113174,19861,FAG
[NH2],SMILES_CANONICAL,CACTVS,3.341,113542,19883,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113542,19883,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,113542,19883,NH2
"InChI=1S/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1",InChI,InChI,1.03,113174,19861,FAG
O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O,SMILES,ACDLabs,10.04,113174,19861,FAG
ATYDIVLPRYGUHN-MHRKVAGWSA-N,InChIKey,InChI,1.03,113193,19862,FAG
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES_CANONICAL,CACTVS,3.341,113193,19862,FAG
COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES,CACTVS,3.341,113193,19862,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,113193,19862,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113193,19862,FAG
"InChI=1S/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1",InChI,InChI,1.03,113193,19862,FAG
O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O,SMILES,ACDLabs,10.04,113193,19862,FAG
ATYDIVLPRYGUHN-MHRKVAGWSA-N,InChIKey,InChI,1.03,113212,19863,FAG
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES_CANONICAL,CACTVS,3.341,113212,19863,FAG
COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O,SMILES,CACTVS,3.341,113212,19863,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,113212,19863,FAG
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113212,19863,FAG
"InChI=1S/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1",InChI,InChI,1.03,113212,19863,FAG
O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O,SMILES,ACDLabs,10.04,113212,19863,FAG
"InChI=1S/C11H15N4O7P/c12-11-13-9-5(10(17)14-11)1-2-15(9)8-3-6(16)7(22-8)4-21-23(18,19)20/h1-2,6-8,16H,3-4H2,(H2,18,19,20)(H3,12,13,14,17)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,113213,19863,7GU
NC1=Nc2n(ccc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,113213,19863,7GU
NC1=Nc2n(ccc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.341,113213,19863,7GU
O=C1c2c(N=C(N)N1)n(cc2)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,113213,19863,7GU
XSAPYRXAHBJNQR-XLPZGREQSA-N,InChIKey,InChI,1.03,113213,19863,7GU
c1cn(c2c1C(=O)NC(=N2)N)C3CC(C(O3)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,113213,19863,7GU
c1cn(c2c1C(=O)NC(=N2)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113213,19863,7GU
C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,113364,19873,H2U
C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113364,19873,H2U
"InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,113364,19873,H2U
NBWDKGJHOHJBRJ-XVFCMESISA-N,InChIKey,InChI,1.03,113364,19873,H2U
O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,113364,19873,H2U
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,113364,19873,H2U
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O,SMILES,CACTVS,3.341,113364,19873,H2U
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,113474,19880,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113474,19880,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,113474,19880,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,113474,19880,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,113474,19880,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,113474,19880,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,113474,19880,PCA
CC(C)CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,113521,19882,I4G
CC(C)CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,113521,19882,I4G
CC(C)CNCC(O)=O,SMILES,CACTVS,3.385,113521,19882,I4G
CC(C)CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,113521,19882,I4G
"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",InChI,InChI,1.03,113521,19882,I4G
O=C(O)CNCC(C)C,SMILES,ACDLabs,12.01,113521,19882,I4G
VKZGJEWGVNFKPE-UHFFFAOYSA-N,InChIKey,InChI,1.03,113521,19882,I4G
InChI=1/H3N/h1H3,InChI,InChI,1.02b,113522,19882,NH2
N,SMILES,ACDLabs,10.04,113522,19882,NH2
[NH2],SMILES,CACTVS,3.341,113522,19882,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,113522,19882,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,113522,19882,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113522,19882,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,113522,19882,NH2
CC(C)CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,113541,19883,I4G
CC(C)CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,113541,19883,I4G
CC(C)CNCC(O)=O,SMILES,CACTVS,3.385,113541,19883,I4G
CC(C)CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,113541,19883,I4G
"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",InChI,InChI,1.03,113541,19883,I4G
O=C(O)CNCC(C)C,SMILES,ACDLabs,12.01,113541,19883,I4G
VKZGJEWGVNFKPE-UHFFFAOYSA-N,InChIKey,InChI,1.03,113541,19883,I4G
InChI=1/H3N/h1H3,InChI,InChI,1.02b,113542,19883,NH2
N,SMILES,ACDLabs,10.04,113542,19883,NH2
CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C,SMILES,OpenEye OEToolkits,1.7.6,113623,19888,3BF
CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,113623,19888,3BF
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C,SMILES,CACTVS,3.385,113623,19888,3BF
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C,SMILES_CANONICAL,CACTVS,3.385,113623,19888,3BF
"InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1",InChI,InChI,1.03,113623,19888,3BF
OCJFUMIUSIDSBG-UHFFFAOYSA-O,InChIKey,InChI,1.03,113623,19888,3BF
O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C,SMILES,ACDLabs,12.01,113623,19888,3BF
CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C,SMILES,OpenEye OEToolkits,1.7.6,113643,19889,3B5
CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,113643,19889,3B5
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C,SMILES,CACTVS,3.385,113643,19889,3B5
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C,SMILES_CANONICAL,CACTVS,3.385,113643,19889,3B5
"InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1",InChI,InChI,1.03,113643,19889,3B5
O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C,SMILES,ACDLabs,12.01,113643,19889,3B5
YRHWSAKFUPDHFH-UHFFFAOYSA-O,InChIKey,InChI,1.03,113643,19889,3B5
CC=O,SMILES,CACTVS,3.341,113761,19902,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,113761,19902,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,113761,19902,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113761,19902,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,113761,19902,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,113761,19902,ACE
O=CC,SMILES,ACDLabs,10.04,113761,19902,ACE
CC=O,SMILES,CACTVS,3.341,113908,19911,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,113908,19911,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,113908,19911,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113908,19911,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,113908,19911,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,113908,19911,ACE
O=CC,SMILES,ACDLabs,10.04,113908,19911,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,113909,19911,NH2
N,SMILES,ACDLabs,10.04,113909,19911,NH2
[NH2],SMILES,CACTVS,3.341,113909,19911,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,113909,19911,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,113909,19911,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113909,19911,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,113909,19911,NH2
C=CC(CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,113927,19912,6HB
C=C[C@@H](CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,113927,19912,6HB
"InChI=1S/C14H20N5O7P/c1-2-8(20)4-15-13-12-14(17-6-16-13)19(7-18-12)11-3-9(21)10(26-11)5-25-27(22,23)24/h2,6-11,20-21H,1,3-5H2,(H,15,16,17)(H2,22,23,24)/t8-,9-,10+,11+/m0/s1",InChI,InChI,1.03,113927,19912,6HB
KQKWEOLKIBWBEK-UKKRHICBSA-N,InChIKey,InChI,1.03,113927,19912,6HB
O[C@H](CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C=C,SMILES_CANONICAL,CACTVS,3.385,113927,19912,6HB
O[CH](CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C=C,SMILES,CACTVS,3.385,113927,19912,6HB
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)/C=C)CC3O,SMILES,ACDLabs,12.01,113927,19912,6HB
InChI=1S/Zn/q+2,InChI,InChI,1.03,113954,19913,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,113954,19913,ZN
[Zn++],SMILES,CACTVS,3.341,113954,19913,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,113954,19913,ZN
[Zn+2],SMILES,ACDLabs,10.04,113954,19913,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,113954,19913,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113954,19913,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,113972,19914,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,113972,19914,ZN
[Zn++],SMILES,CACTVS,3.341,113972,19914,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,113972,19914,ZN
[Zn+2],SMILES,ACDLabs,10.04,113972,19914,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,113972,19914,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,113972,19914,ZN
COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,114003,19916,DT7
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N,SMILES,OpenEye OEToolkits,1.7.0,114003,19916,DT7
COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O,SMILES,CACTVS,3.352,114003,19916,DT7
COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O,SMILES_CANONICAL,CACTVS,3.352,114003,19916,DT7
"InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)",InChI,InChI,1.03,114003,19916,DT7
O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2,SMILES,ACDLabs,11.02,114003,19916,DT7
YDCHIXAESCPAOW-UHFFFAOYSA-N,InChIKey,InChI,1.03,114003,19916,DT7
C1C(C(OC1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.2,114019,19917,5OC
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,114019,19917,5OC
IHMAXICTBCXOER-UBKIQSJTSA-N,InChIKey,InChI,1.03,114019,19917,5OC
"InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1",InChI,InChI,1.03,114019,19917,5OC
NC1=NC(=O)N(C=C1O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.370,114019,19917,5OC
NC1=NC(=O)N(C=C1O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2,SMILES,CACTVS,3.370,114019,19917,5OC
O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)CC2O,SMILES,ACDLabs,12.01,114019,19917,5OC
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,114037,19921,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,114037,19921,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114037,19921,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,114037,19921,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,114037,19921,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,114037,19921,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,114037,19921,OLA
C(C(C(=O)O)N)[SeH],SMILES,OpenEye OEToolkits,1.5.0,114072,19923,SEC
C([C@@H](C(=O)O)N)[SeH],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114072,19923,SEC
"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",InChI,InChI,1.03,114072,19923,SEC
N[C@@H](C[SeH])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114072,19923,SEC
N[CH](C[SeH])C(O)=O,SMILES,CACTVS,3.341,114072,19923,SEC
O=C(O)C(N)C[SeH],SMILES,ACDLabs,10.04,114072,19923,SEC
ZKZBPNGNEQAJSX-REOHCLBHSA-N,InChIKey,InChI,1.03,114072,19923,SEC
CC=O,SMILES,CACTVS,3.341,114153,19929,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,114153,19929,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,114153,19929,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114153,19929,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,114153,19929,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,114153,19929,ACE
O=CC,SMILES,ACDLabs,10.04,114153,19929,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,114154,19929,NH2
N,SMILES,ACDLabs,10.04,114154,19929,NH2
[NH2],SMILES,CACTVS,3.341,114154,19929,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,114154,19929,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,114154,19929,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114154,19929,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,114154,19929,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,114191,19931,CA
[Ca++],SMILES,CACTVS,3.341,114191,19931,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,114191,19931,CA
[Ca+2],SMILES,ACDLabs,10.04,114191,19931,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,114191,19931,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114191,19931,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,114191,19931,CA
C(C(CS)S)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,114207,19932,81S
C([C@@H](CS)S)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,114207,19932,81S
"InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1",InChI,InChI,1.03,114207,19932,81S
JVFQVJUNUZLFFO-IMJSIDKUSA-N,InChIKey,InChI,1.03,114207,19932,81S
N[C@@H](C[C@H](S)CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,114207,19932,81S
N[CH](C[CH](S)CS)C(O)=O,SMILES,CACTVS,3.385,114207,19932,81S
O=C(O)C(N)CC(S)CS,SMILES,ACDLabs,12.01,114207,19932,81S
InChI=1/H3N/h1H3,InChI,InChI,1.02b,114208,19932,NH2
N,SMILES,ACDLabs,10.04,114208,19932,NH2
[NH2],SMILES,CACTVS,3.341,114208,19932,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,114208,19932,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,114208,19932,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114208,19932,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,114208,19932,NH2
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114242,19934,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114242,19934,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114242,19934,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,114242,19934,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,114242,19934,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,114242,19934,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,114242,19934,TPO
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114243,19934,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114243,19934,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,114243,19934,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,114243,19934,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114243,19934,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,114243,19934,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,114243,19934,PTR
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114263,19935,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114263,19935,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114263,19935,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,114263,19935,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,114263,19935,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,114263,19935,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,114263,19935,TPO
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114264,19935,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114264,19935,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,114264,19935,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,114264,19935,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114264,19935,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,114264,19935,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,114264,19935,PTR
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,114265,19935,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114265,19935,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,114265,19935,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,114265,19935,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,114265,19935,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,114265,19935,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,114265,19935,ADP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114285,19936,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114285,19936,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114285,19936,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,114285,19936,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,114285,19936,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,114285,19936,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,114285,19936,TPO
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114286,19936,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114286,19936,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,114286,19936,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,114286,19936,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114286,19936,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,114286,19936,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,114286,19936,PTR
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,114307,19937,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114307,19937,ADP
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,114307,19937,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,114307,19937,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,114307,19937,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,114307,19937,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,114307,19937,ADP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114308,19937,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114308,19937,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114308,19937,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,114308,19937,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,114308,19937,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,114308,19937,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,114308,19937,TPO
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,114309,19937,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114309,19937,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,114309,19937,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,114309,19937,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114309,19937,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,114309,19937,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,114309,19937,PTR
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,114351,19939,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,114351,19939,5CM
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,114351,19939,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114351,19939,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,114351,19939,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,114351,19939,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,114351,19939,5CM
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,114439,19945,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,114439,19945,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,114439,19945,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114439,19945,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,114439,19945,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,114439,19945,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,114439,19945,FMN
CC1C(NC(N1)NCCCC(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.7.6,114592,19953,IOR
C[C@@H]1[C@@H](NC(N1)NCCC[C@@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,114592,19953,IOR
C[C@H]1N[C@H](NCCC[C@H](N)C(O)=O)N[C@H]1O,SMILES_CANONICAL,CACTVS,3.385,114592,19953,IOR
C[CH]1N[CH](NCCC[CH](N)C(O)=O)N[CH]1O,SMILES,CACTVS,3.385,114592,19953,IOR
GBPNBKBENUQELO-XKBZYTNZSA-N,InChIKey,InChI,1.03,114592,19953,IOR
"InChI=1S/C9H20N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-7,9,11-14H,2-4,10H2,1H3,(H,15,16)/t5-,6+,7+,9+/m1/s1",InChI,InChI,1.03,114592,19953,IOR
O=C(O)C(N)CCCNC1NC(C(O)N1)C,SMILES,ACDLabs,12.01,114592,19953,IOR
AQSJGOWTSHOLKH-UHFFFAOYSA-N,InChIKey,InChI,1.03,114669,19958,PO3
InChI=1S/O3P/c1-4(2)3/q-3,InChI,InChI,1.03,114669,19958,PO3
[O-][P-](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,114669,19958,PO3
[O-][P-](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114669,19958,PO3
[O-][P-]([O-])=O,SMILES,CACTVS,3.341,114669,19958,PO3
[O-][P-]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,114669,19958,PO3
[O-][PH2-]([O-])=O,SMILES,ACDLabs,10.04,114669,19958,PO3
InChI=1S/Zn/q+2,InChI,InChI,1.03,114689,19959,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,114689,19959,ZN
[Zn++],SMILES,CACTVS,3.341,114689,19959,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,114689,19959,ZN
[Zn+2],SMILES,ACDLabs,10.04,114689,19959,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,114689,19959,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114689,19959,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,114834,19968,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,114834,19968,ZN
[Zn++],SMILES,CACTVS,3.341,114834,19968,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,114834,19968,ZN
[Zn+2],SMILES,ACDLabs,10.04,114834,19968,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,114834,19968,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114834,19968,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,114923,19973,NH2
N,SMILES,ACDLabs,10.04,114923,19973,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,114923,19973,NH2
[NH2],SMILES,CACTVS,3.341,114923,19973,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,114923,19973,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,114923,19973,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114923,19973,NH2
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,114998,19978,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,114998,19978,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,114998,19978,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,114998,19978,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,114998,19978,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,114998,19978,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,114998,19978,AIB
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,115120,19985,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,115120,19985,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,115120,19985,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,115120,19985,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,115120,19985,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,115120,19985,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,115120,19985,HEM
InChI=1S/Zn/q+2,InChI,InChI,1.03,115141,19986,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,115141,19986,ZN
[Zn++],SMILES,CACTVS,3.341,115141,19986,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,115141,19986,ZN
[Zn+2],SMILES,ACDLabs,10.04,115141,19986,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,115141,19986,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115141,19986,ZN
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,115199,19989,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,115199,19989,TYS
CIQHWLTYGMYQQR-QMMMGPOBSA-N,InChIKey,InChI,1.03,115199,19989,TYS
"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,115199,19989,TYS
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,115199,19989,TYS
N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,3.370,115199,19989,TYS
O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1,SMILES,ACDLabs,12.01,115199,19989,TYS
CC=O,SMILES,CACTVS,3.341,115570,20010,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,115570,20010,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,115570,20010,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115570,20010,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,115570,20010,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,115570,20010,ACE
O=CC,SMILES,ACDLabs,10.04,115570,20010,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115571,20010,NH2
N,SMILES,ACDLabs,10.04,115571,20010,NH2
[NH2],SMILES,CACTVS,3.341,115571,20010,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115571,20010,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115571,20010,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115571,20010,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115571,20010,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115605,20012,NH2
N,SMILES,ACDLabs,10.04,115605,20012,NH2
[NH2],SMILES,CACTVS,3.341,115605,20012,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115605,20012,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115605,20012,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115605,20012,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115605,20012,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115622,20013,NH2
N,SMILES,ACDLabs,10.04,115622,20013,NH2
[NH2],SMILES,CACTVS,3.341,115622,20013,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115622,20013,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115622,20013,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115622,20013,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115622,20013,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115683,20016,NH2
N,SMILES,ACDLabs,10.04,115683,20016,NH2
[NH2],SMILES,CACTVS,3.341,115683,20016,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115683,20016,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115683,20016,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115683,20016,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115683,20016,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115701,20017,NH2
N,SMILES,ACDLabs,10.04,115701,20017,NH2
[NH2],SMILES,CACTVS,3.341,115701,20017,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115701,20017,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115701,20017,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115701,20017,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115701,20017,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115719,20018,NH2
N,SMILES,ACDLabs,10.04,115719,20018,NH2
[NH2],SMILES,CACTVS,3.341,115719,20018,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115719,20018,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115719,20018,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115719,20018,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115719,20018,NH2
c1cc(ccc1NN)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,115738,20019,PND
c1cc(ccc1NN)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115738,20019,PND
"InChI=1/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",InChI,InChI,1.01,115738,20019,PND
NNc1ccc(cc1)[N+]([O-])=O,SMILES,CACTVS,3.341,115738,20019,PND
NNc1ccc(cc1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,115738,20019,PND
[O-][N+](=O)c1ccc(NN)cc1,SMILES,ACDLabs,10.04,115738,20019,PND
c1cc(ccc1NN)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,115774,20020,PND
c1cc(ccc1NN)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115774,20020,PND
"InChI=1/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",InChI,InChI,1.01,115774,20020,PND
NNc1ccc(cc1)[N+]([O-])=O,SMILES,CACTVS,3.341,115774,20020,PND
NNc1ccc(cc1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,115774,20020,PND
[O-][N+](=O)c1ccc(NN)cc1,SMILES,ACDLabs,10.04,115774,20020,PND
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115796,20022,NH2
N,SMILES,ACDLabs,10.04,115796,20022,NH2
[NH2],SMILES,CACTVS,3.341,115796,20022,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115796,20022,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115796,20022,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115796,20022,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115796,20022,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,115814,20023,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115814,20023,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,115814,20023,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,115814,20023,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,115814,20023,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,115814,20023,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,115814,20023,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,115815,20023,NH2
N,SMILES,ACDLabs,10.04,115815,20023,NH2
[NH2],SMILES,CACTVS,3.341,115815,20023,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,115815,20023,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,115815,20023,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115815,20023,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,115815,20023,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,115840,20024,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115840,20024,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,115840,20024,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,115840,20024,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,115840,20024,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,115840,20024,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,115840,20024,HYP
C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,115858,20025,GLP
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115858,20025,GLP
"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1",InChI,InChI,1.03,115858,20025,GLP
N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,115858,20025,GLP
N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,115858,20025,GLP
O=P(O)(O)OCC1OC(O)C(N)C(O)C1O,SMILES,ACDLabs,10.04,115858,20025,GLP
XHMJOUIAFHJHBW-UKFBFLRUSA-N,InChIKey,InChI,1.03,115858,20025,GLP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,115922,20028,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,115922,20028,SEP
"InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.01,115922,20028,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,115922,20028,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,115922,20028,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,115922,20028,SEP
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116046,20033,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116046,20033,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116046,20033,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,116046,20033,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,116046,20033,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,116046,20033,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,116046,20033,ABA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,116047,20033,NH2
N,SMILES,ACDLabs,10.04,116047,20033,NH2
[NH2],SMILES,CACTVS,3.341,116047,20033,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,116047,20033,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,116047,20033,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116047,20033,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,116047,20033,NH2
CC=O,SMILES,CACTVS,3.341,116072,20034,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,116072,20034,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,116072,20034,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116072,20034,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,116072,20034,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,116072,20034,ACE
O=CC,SMILES,ACDLabs,10.04,116072,20034,ACE
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116106,20037,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116106,20037,DPN
"InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.01,116106,20037,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116106,20037,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,116106,20037,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,116106,20037,DPN
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116123,20038,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116123,20038,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,116123,20038,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116123,20038,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,116123,20038,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,116123,20038,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,116123,20038,DTR
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116140,20039,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116140,20039,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,116140,20039,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,116140,20039,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116140,20039,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,116140,20039,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,116140,20039,DLY
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,116157,20040,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,116157,20040,DPN
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,116157,20040,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,116157,20040,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,116157,20040,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,116157,20040,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,116157,20040,DPN
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116158,20040,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116158,20040,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,116158,20040,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116158,20040,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,116158,20040,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,116158,20040,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,116158,20040,DTR
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116159,20040,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116159,20040,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,116159,20040,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,116159,20040,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116159,20040,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,116159,20040,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,116159,20040,DLY
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116176,20041,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116176,20041,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,116176,20041,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116176,20041,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,116176,20041,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,116176,20041,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,116176,20041,DTR
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116177,20041,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116177,20041,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,116177,20041,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,116177,20041,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116177,20041,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,116177,20041,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,116177,20041,DLY
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116194,20042,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116194,20042,DLY
"InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.01,116194,20042,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116194,20042,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,116194,20042,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,116194,20042,DLY
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,116195,20042,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116195,20042,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116195,20042,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,116195,20042,DTH
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117113,20092,NH2
"InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.01,116195,20042,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,116195,20042,DTH
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116212,20043,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116212,20043,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,116212,20043,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116212,20043,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,116212,20043,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,116212,20043,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,116212,20043,DTR
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,116213,20043,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,116213,20043,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116213,20043,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,116213,20043,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,116213,20043,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,116213,20043,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,116213,20043,DTH
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116367,20050,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,116367,20050,DPR
"InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.01,116367,20050,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,10.04,116367,20050,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,116367,20050,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,116367,20050,DPR
CC=O,SMILES,CACTVS,3.341,116445,20054,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,116445,20054,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,116445,20054,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116445,20054,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,116445,20054,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,116445,20054,ACE
O=CC,SMILES,ACDLabs,10.04,116445,20054,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,116446,20054,NH2
N,SMILES,ACDLabs,10.04,116446,20054,NH2
[NH2],SMILES,CACTVS,3.341,116446,20054,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,116446,20054,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,116446,20054,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116446,20054,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,116446,20054,NH2
CC=O,SMILES,CACTVS,3.341,116468,20055,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,116468,20055,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,116468,20055,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116468,20055,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,116468,20055,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,116468,20055,ACE
O=CC,SMILES,ACDLabs,10.04,116468,20055,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,116469,20055,NH2
N,SMILES,ACDLabs,10.04,116469,20055,NH2
[NH2],SMILES,CACTVS,3.341,116469,20055,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,116469,20055,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,116469,20055,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116469,20055,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,116469,20055,NH2
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116617,20063,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,116617,20063,LPD
"InChI=1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.01,116617,20063,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,116617,20063,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,116617,20063,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,116617,20063,LPD
C(CN)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,116650,20065,BAL
C(CN)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116650,20065,BAL
"InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H",InChI,InChI,1.02b,116650,20065,BAL
NCCC(O)=O,SMILES,CACTVS,3.341,116650,20065,BAL
NCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,116650,20065,BAL
O=C(O)CCN,SMILES,ACDLabs,10.04,116650,20065,BAL
UCMIRNVEIXFBKS-JSWHHWTPCS,InChIKey,InChI,1.02b,116650,20065,BAL
C(CN)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,116716,20069,BAL
C(CN)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116716,20069,BAL
"InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H",InChI,InChI,1.02b,116716,20069,BAL
NCCC(O)=O,SMILES,CACTVS,3.341,116716,20069,BAL
NCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,116716,20069,BAL
O=C(O)CCN,SMILES,ACDLabs,10.04,116716,20069,BAL
UCMIRNVEIXFBKS-JSWHHWTPCS,InChIKey,InChI,1.02b,116716,20069,BAL
CC(C)CC(CC(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,116735,20070,B3L
CC(C)C[C@@H](CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116735,20070,B3L
CC(C)C[C@H](N)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,116735,20070,B3L
CC(C)C[CH](N)CC(O)=O,SMILES,CACTVS,3.341,116735,20070,B3L
"InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H",InChI,InChI,1.02b,116735,20070,B3L
MLYMSIKVLAPCAK-YXVDDBQFDS,InChIKey,InChI,1.02b,116735,20070,B3L
O=C(O)CC(N)CC(C)C,SMILES,ACDLabs,10.04,116735,20070,B3L
c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,116919,20081,GGP
c1c(cc(c(c1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116919,20081,GGP
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,117113,20092,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,117199,20101,NH2
N,SMILES,ACDLabs,10.04,117199,20101,NH2
[NH2],SMILES,CACTVS,3.341,117199,20101,NH2
"InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1",InChI,InChI,1.03,116919,20081,GGP
Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6,SMILES_CANONICAL,CACTVS,3.341,116919,20081,GGP
Oc1cc(cc(O)c1O)C(=O)OC[CH]2O[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](OC(=O)c4cc(O)c(O)c(O)c4)[CH](OC(=O)c5cc(O)c(O)c(O)c5)[CH]2OC(=O)c6cc(O)c(O)c(O)c6,SMILES,CACTVS,3.341,116919,20081,GGP
O=C(OC4OC(C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c2cc(O)c(O)c(O)c2)C4OC(=O)c3cc(O)c(O)c(O)c3)COC(=O)c5cc(O)c(O)c(O)c5)c6cc(O)c(O)c(O)c6,SMILES,ACDLabs,10.04,116919,20081,GGP
QJYNZEYHSMRWBK-CGKDMBANSA-N,InChIKey,InChI,1.03,116919,20081,GGP
InChI=1S/Rh/q+3,InChI,InChI,1.02,116963,20084,RH3
PZSJYEAHAINDJI-UHFFFAOYSA-N,InChIKey,InChI,1.02,116963,20084,RH3
[Rh+3],SMILES,ACDLabs,11.02,116963,20084,RH3
[Rh+3],SMILES,CACTVS,3.352,116963,20084,RH3
[Rh+3],SMILES,OpenEye OEToolkits,1.7.0,116963,20084,RH3
[Rh+3],SMILES_CANONICAL,CACTVS,3.352,116963,20084,RH3
[Rh+3],SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,116963,20084,RH3
CC(=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,116964,20084,ACT
CC(=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116964,20084,ACT
CC([O-])=O,SMILES,CACTVS,3.341,116964,20084,ACT
CC([O-])=O,SMILES_CANONICAL,CACTVS,3.341,116964,20084,ACT
"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1",InChI,InChI,1.02b,116964,20084,ACT
[O-]C(=O)C,SMILES,ACDLabs,10.04,116964,20084,ACT
QTBSBXVTEAMEQO-KSORUIRRCC,InChIKey,InChI,1.02b,116964,20084,ACT
InChI=1/H3N/h1H3,InChI,InChI,1.02b,116965,20084,NH2
N,SMILES,ACDLabs,10.04,116965,20084,NH2
[NH2],SMILES,CACTVS,3.341,116965,20084,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,116965,20084,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,116965,20084,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,116965,20084,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,116965,20084,NH2
c1cc(ccc1CC(C(=O)O)N)F,SMILES,OpenEye OEToolkits,1.5.0,117021,20087,PFF
c1cc(ccc1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117021,20087,PFF
Fc1ccc(cc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,117021,20087,PFF
"InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H",InChI,InChI,1.02b,117021,20087,PFF
N[C@@H](Cc1ccc(F)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,117021,20087,PFF
N[CH](Cc1ccc(F)cc1)C(O)=O,SMILES,CACTVS,3.341,117021,20087,PFF
XWHHYOYVRVGJJY-QAXLLPJCDD,InChIKey,InChI,1.02b,117021,20087,PFF
InChI=1/H3N/h1H3,InChI,InChI,1.02b,117022,20087,NH2
N,SMILES,ACDLabs,10.04,117022,20087,NH2
[NH2],SMILES,CACTVS,3.341,117022,20087,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,117022,20087,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,117022,20087,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117022,20087,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,117022,20087,NH2
c1cc(ccc1CC(C(=O)O)N)F,SMILES,OpenEye OEToolkits,1.5.0,117040,20088,PFF
c1cc(ccc1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117040,20088,PFF
Fc1ccc(cc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,117040,20088,PFF
"InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H",InChI,InChI,1.02b,117040,20088,PFF
N[C@@H](Cc1ccc(F)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,117040,20088,PFF
N[CH](Cc1ccc(F)cc1)C(O)=O,SMILES,CACTVS,3.341,117040,20088,PFF
XWHHYOYVRVGJJY-QAXLLPJCDD,InChIKey,InChI,1.02b,117040,20088,PFF
InChI=1/H3N/h1H3,InChI,InChI,1.02b,117041,20088,NH2
N,SMILES,ACDLabs,10.04,117041,20088,NH2
[NH2],SMILES,CACTVS,3.341,117041,20088,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,117041,20088,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,117041,20088,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117041,20088,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,117041,20088,NH2
c1cc(ccc1CC(C(=O)O)N)F,SMILES,OpenEye OEToolkits,1.5.0,117059,20089,PFF
c1cc(ccc1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117059,20089,PFF
Fc1ccc(cc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,117059,20089,PFF
"InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H",InChI,InChI,1.02b,117059,20089,PFF
N[C@@H](Cc1ccc(F)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,117059,20089,PFF
N[CH](Cc1ccc(F)cc1)C(O)=O,SMILES,CACTVS,3.341,117059,20089,PFF
XWHHYOYVRVGJJY-QAXLLPJCDD,InChIKey,InChI,1.02b,117059,20089,PFF
InChI=1/H3N/h1H3,InChI,InChI,1.02b,117060,20089,NH2
N,SMILES,ACDLabs,10.04,117060,20089,NH2
[NH2],SMILES,CACTVS,3.341,117060,20089,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,117060,20089,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,117060,20089,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117060,20089,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,117060,20089,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,117112,20092,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117112,20092,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,117112,20092,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,117112,20092,NLE
"InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H",InChI,InChI,1.02b,117112,20092,NLE
LRQKBLKVPFOOQJ-ZEYBBFMUDS,InChIKey,InChI,1.02b,117112,20092,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,117112,20092,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,117113,20092,NH2
N,SMILES,ACDLabs,10.04,117113,20092,NH2
[NH2],SMILES,CACTVS,3.341,117113,20092,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,117113,20092,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,117113,20092,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,117199,20101,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,117199,20101,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117199,20101,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,117199,20101,NH2
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,117291,20107,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117291,20107,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,117291,20107,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,117291,20107,ABA
"InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H",InChI,InChI,1.02b,117291,20107,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,117291,20107,ABA
QWCKQJZIFLGMSD-KIBXGKIZDA,InChIKey,InChI,1.02b,117291,20107,ABA
C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,117344,20110,TYU
C1CN(C(=O)N[C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117344,20110,TYU
"InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,117344,20110,TYU
O=C1N(CCC(O)N1)C2OC(C(O)C2O)CO,SMILES,ACDLabs,10.04,117344,20110,TYU
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC[C@@H](O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,117344,20110,TYU
OC[CH]1O[CH]([CH](O)[CH]1O)N2CC[CH](O)NC2=O,SMILES,CACTVS,3.341,117344,20110,TYU
UCKYOOZPSJFJIZ-FMDGEEDCSA-N,InChIKey,InChI,1.03,117344,20110,TYU
c1ccc(cc1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,117401,20113,NFA
c1ccc(cc1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117401,20113,NFA
"InChI=1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1/f/h11H2",InChI,InChI,1.02b,117401,20113,NFA
N[C@@H](Cc1ccccc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,117401,20113,NFA
N[CH](Cc1ccccc1)C(N)=O,SMILES,CACTVS,3.341,117401,20113,NFA
OBSIQMZKFXFYLV-LGBOHAHPDW,InChIKey,InChI,1.02b,117401,20113,NFA
O=C(N)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,117401,20113,NFA
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117523,2012,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,117523,2012,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,117523,2012,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,117523,2012,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,117523,2012,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,117523,2012,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,117523,2012,LPD
O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O,SMILES,ACDLabs,10.04,117537,20121,T23
"InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h13,17-18H",InChI,InChI,1.02b,117537,20121,T23
MCXXETKRWYMFCI-VGJOWVILDN,InChIKey,InChI,1.02b,117537,20121,T23
CO[C@@H]1[C@H](C)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,117537,20121,T23
CO[CH]1[CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O,SMILES,CACTVS,3.341,117537,20121,T23
C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117537,20121,T23
CC1C(OC(C1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,117537,20121,T23
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117808,2047,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,117808,2047,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,117808,2047,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,117808,2047,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,117808,2047,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,117808,2047,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,117808,2047,LPD
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117822,2048,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,117822,2048,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,117822,2048,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,117822,2048,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,117822,2048,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,117822,2048,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,117822,2048,LPD
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,117901,2059,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117901,2059,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,117901,2059,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,117901,2059,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,117901,2059,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,117901,2059,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,117901,2059,PCA
CC=O,SMILES,CACTVS,3.341,117941,2062,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,117941,2062,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,117941,2062,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117941,2062,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,117941,2062,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,117941,2062,ACE
O=CC,SMILES,ACDLabs,10.04,117941,2062,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,117942,2062,NH2
N,SMILES,ACDLabs,10.04,117942,2062,NH2
[NH2],SMILES,CACTVS,3.341,117942,2062,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,117942,2062,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,117942,2062,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,117942,2062,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,117942,2062,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,118156,21001,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118156,21001,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,118156,21001,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,118156,21001,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,118156,21001,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,118156,21001,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,118156,21001,PCA
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,118175,21002,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118175,21002,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,118175,21002,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,118175,21002,AIB
FUOOLUPWFVMBKG-BRMMOCHJCP,InChIKey,InChI,1.02b,118175,21002,AIB
"InChI=1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H",InChI,InChI,1.02b,118175,21002,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,118175,21002,AIB
CC=O,SMILES,CACTVS,3.341,118247,21009,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,118247,21009,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,118247,21009,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118247,21009,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,118247,21009,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,118247,21009,ACE
O=CC,SMILES,ACDLabs,10.04,118247,21009,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,118248,21009,NH2
N,SMILES,ACDLabs,10.04,118248,21009,NH2
[NH2],SMILES,CACTVS,3.341,118248,21009,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,118248,21009,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,118248,21009,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118248,21009,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,118248,21009,NH2
CC=O,SMILES,CACTVS,3.341,118267,21010,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,118267,21010,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,118267,21010,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118267,21010,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,118267,21010,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,118267,21010,ACE
O=CC,SMILES,ACDLabs,10.04,118267,21010,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,118268,21010,NH2
N,SMILES,ACDLabs,10.04,118268,21010,NH2
[NH2],SMILES,CACTVS,3.341,118268,21010,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,118268,21010,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,118268,21010,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118268,21010,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,118268,21010,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,118314,21014,NH2
N,SMILES,ACDLabs,10.04,118314,21014,NH2
[NH2],SMILES,CACTVS,3.341,118314,21014,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,118314,21014,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,118314,21014,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118314,21014,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,118314,21014,NH2
CC=O,SMILES,CACTVS,3.341,118349,21018,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,118349,21018,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,118349,21018,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118349,21018,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,118349,21018,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,118349,21018,ACE
O=CC,SMILES,ACDLabs,10.04,118349,21018,ACE
CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,118350,21018,SAR
CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,118350,21018,SAR
CNCC(O)=O,SMILES,CACTVS,3.370,118350,21018,SAR
CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,118350,21018,SAR
FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,118350,21018,SAR
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",InChI,InChI,1.03,118350,21018,SAR
O=C(O)CNC,SMILES,ACDLabs,12.01,118350,21018,SAR
c1ccc2c(c1)[nH]c(n2)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,118351,21018,TRM
c1ccc2c(c1)[nH]c(n2)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118351,21018,TRM
"InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)",InChI,InChI,1.03,118351,21018,TRM
OC(=O)c1[nH]c2ccccc2n1,SMILES,CACTVS,3.341,118351,21018,TRM
OC(=O)c1[nH]c2ccccc2n1,SMILES_CANONICAL,CACTVS,3.341,118351,21018,TRM
O=C(O)c2nc1ccccc1n2,SMILES,ACDLabs,10.04,118351,21018,TRM
RHXSYTACTOMVLJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,118351,21018,TRM
InChI=1/H3N/h1H3,InChI,InChI,1.02b,118352,21018,NH2
N,SMILES,ACDLabs,10.04,118352,21018,NH2
[NH2],SMILES,CACTVS,3.341,118352,21018,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,118352,21018,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,118352,21018,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118352,21018,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,118352,21018,NH2
[Cu+],SMILES,ACDLabs,10.04,118411,21024,CU1
[Cu+],SMILES,CACTVS,3.341,118411,21024,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,118411,21024,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,118411,21024,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118411,21024,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,118411,21024,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,118411,21024,CU1
Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,118456,21027,ZEM
Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118456,21027,ZEM
CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.341,118456,21027,ZEM
CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.341,118456,21027,ZEM
GKGQUBKNYNPVCL-ZALNKZPHDI,InChIKey,InChI,1.02b,118456,21027,ZEM
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,118537,21033,NAG
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,118538,21033,GAL
"InChI=1/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;/fC34H32N4O5.Zn/h39,41,43H;/q-2;m/rC34H32N4O5Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32-34(43)33-19(6)23(10-12-31(41)42)29-15-28-22(9-11-30(39)40)17(4)25-13-26(20)35(24)44(36(25)28,37(27)32)38(29)33/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H",InChI,InChI,1.02b,118456,21027,ZEM
InChI=1S/H2O/h1H2/p-1,InChI,InChI,1.03,118457,21027,OH
[OH-],SMILES,ACDLabs,10.04,118457,21027,OH
[OH-],SMILES,CACTVS,3.341,118457,21027,OH
[OH-],SMILES,OpenEye OEToolkits,1.5.0,118457,21027,OH
[OH-],SMILES_CANONICAL,CACTVS,3.341,118457,21027,OH
[OH-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118457,21027,OH
XLYOFNOQVPJJNP-UHFFFAOYSA-M,InChIKey,InChI,1.03,118457,21027,OH
Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,118474,21028,ZEM
Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118474,21028,ZEM
CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.341,118474,21028,ZEM
CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.341,118474,21028,ZEM
GKGQUBKNYNPVCL-ZALNKZPHDI,InChIKey,InChI,1.02b,118474,21028,ZEM
"InChI=1/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;/fC34H32N4O5.Zn/h39,41,43H;/q-2;m/rC34H32N4O5Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32-34(43)33-19(6)23(10-12-31(41)42)29-15-28-22(9-11-30(39)40)17(4)25-13-26(20)35(24)44(36(25)28,37(27)32)38(29)33/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H",InChI,InChI,1.02b,118474,21028,ZEM
InChI=1S/H2O/h1H2,InChI,InChI,1.03,118475,21028,HOH
O,SMILES,ACDLabs,10.04,118475,21028,HOH
O,SMILES,CACTVS,3.341,118475,21028,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,118475,21028,HOH
O,SMILES_CANONICAL,CACTVS,3.341,118475,21028,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118475,21028,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,118475,21028,HOH
CC(=O)NC1C(C(C(OC1OC)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,118490,21031,MAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118490,21031,MAG
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES_CANONICAL,CACTVS,3.341,118490,21031,MAG
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O,SMILES,CACTVS,3.341,118490,21031,MAG
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1",InChI,InChI,1.03,118490,21031,MAG
O=C(NC1C(O)C(O)C(OC1OC)CO)C,SMILES,ACDLabs,10.04,118490,21031,MAG
ZEVOCXOZYFLVKN-JGKVKWKGSA-N,InChIKey,InChI,1.03,118490,21031,MAG
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,118491,21031,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,118491,21031,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,118491,21031,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,118491,21031,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,118491,21031,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118491,21031,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,118491,21031,GAL
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,118492,21031,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,118492,21031,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118492,21031,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,118492,21031,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,118492,21031,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,118492,21031,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,118492,21031,FUC
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,118512,21032,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,118512,21032,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,118512,21032,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118512,21032,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,118512,21032,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,118512,21032,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,118512,21032,NAG
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,118513,21032,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,118513,21032,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118513,21032,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,118513,21032,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,118513,21032,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,118513,21032,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,118513,21032,FUC
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,118537,21033,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,118537,21033,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,118537,21033,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118537,21033,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,118537,21033,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,118537,21033,NAG
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,118538,21033,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,118538,21033,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,118538,21033,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,118538,21033,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118538,21033,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,118538,21033,GAL
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,118539,21033,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118539,21033,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,118539,21033,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,118539,21033,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,118539,21033,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,118539,21033,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,118539,21033,FUC
CC(=O)NC1C(C(C(OC1OC)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,118559,21034,MAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118559,21034,MAG
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES_CANONICAL,CACTVS,3.341,118559,21034,MAG
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O,SMILES,CACTVS,3.341,118559,21034,MAG
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1",InChI,InChI,1.03,118559,21034,MAG
O=C(NC1C(O)C(O)C(OC1OC)CO)C,SMILES,ACDLabs,10.04,118559,21034,MAG
ZEVOCXOZYFLVKN-JGKVKWKGSA-N,InChIKey,InChI,1.03,118559,21034,MAG
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,118560,21034,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,118560,21034,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,118560,21034,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,118560,21034,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,118560,21034,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118560,21034,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,118560,21034,GAL
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,118561,21034,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,118561,21034,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118561,21034,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,118561,21034,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,118561,21034,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,118561,21034,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,118561,21034,FUC
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,118614,21037,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,118614,21037,DPN
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,118614,21037,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,118614,21037,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,118614,21037,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,118614,21037,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,118614,21037,DPN
CC(C)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,118630,21038,DLE
CC(C)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118630,21038,DLE
CC(C)C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,118630,21038,DLE
CC(C)C[CH](N)C(O)=O,SMILES,CACTVS,3.341,118630,21038,DLE
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,118630,21038,DLE
O=C(O)C(N)CC(C)C,SMILES,ACDLabs,10.04,118630,21038,DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N,InChIKey,InChI,1.03,118630,21038,DLE
CC=O,SMILES,CACTVS,3.341,118676,21041,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,118676,21041,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,118676,21041,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118676,21041,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,118676,21041,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,118676,21041,ACE
O=CC,SMILES,ACDLabs,10.04,118676,21041,ACE
CC=O,SMILES,CACTVS,3.341,118692,21042,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,118692,21042,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,118692,21042,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118692,21042,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,118692,21042,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,118692,21042,ACE
O=CC,SMILES,ACDLabs,10.04,118692,21042,ACE
CC(=O)NC1C(C(C(OC1OC)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,118753,21053,MAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118753,21053,MAG
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES_CANONICAL,CACTVS,3.341,118753,21053,MAG
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O,SMILES,CACTVS,3.341,118753,21053,MAG
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1",InChI,InChI,1.03,118753,21053,MAG
O=C(NC1C(O)C(O)C(OC1OC)CO)C,SMILES,ACDLabs,10.04,118753,21053,MAG
ZEVOCXOZYFLVKN-JGKVKWKGSA-N,InChIKey,InChI,1.03,118753,21053,MAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,118754,21053,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,118754,21053,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,118754,21053,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118754,21053,A2G
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,119384,217,AAC
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,118754,21053,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,118754,21053,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,118754,21053,A2G
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,118755,21053,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,118755,21053,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118755,21053,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,118755,21053,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,118755,21053,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,118755,21053,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,118755,21053,FUC
CC(=O)NC1C(C(C(OC1OC)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,118774,21054,MAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118774,21054,MAG
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES_CANONICAL,CACTVS,3.341,118774,21054,MAG
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O,SMILES,CACTVS,3.341,118774,21054,MAG
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1",InChI,InChI,1.03,118774,21054,MAG
O=C(NC1C(O)C(O)C(OC1OC)CO)C,SMILES,ACDLabs,10.04,118774,21054,MAG
ZEVOCXOZYFLVKN-JGKVKWKGSA-N,InChIKey,InChI,1.03,118774,21054,MAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,118775,21054,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,118775,21054,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,118775,21054,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,118775,21054,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,118775,21054,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,118775,21054,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,118775,21054,NAG
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,118776,21054,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,118776,21054,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118776,21054,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,118776,21054,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,118776,21054,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,118776,21054,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,118776,21054,FUC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,118829,21058,NH2
N,SMILES,ACDLabs,10.04,118829,21058,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,118829,21058,NH2
[NH2],SMILES,CACTVS,3.341,118829,21058,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,118829,21058,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,118829,21058,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118829,21058,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,118844,21059,NH2
N,SMILES,ACDLabs,10.04,118844,21059,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,118844,21059,NH2
[NH2],SMILES,CACTVS,3.341,118844,21059,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,118844,21059,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,118844,21059,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,118844,21059,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,119185,21082,NH2
N,SMILES,ACDLabs,10.04,119185,21082,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,119185,21082,NH2
[NH2],SMILES,CACTVS,3.341,119185,21082,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,119185,21082,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,119185,21082,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119185,21082,NH2
"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",InChI,InChI,1.03,119317,2118,NFA
OBSIQMZKFXFYLV-QMMMGPOBSA-N,InChIKey,InChI,1.03,119317,2118,NFA
O=C(N)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,119317,2118,NFA
N[CH](Cc1ccccc1)C(N)=O,SMILES,CACTVS,3.341,119317,2118,NFA
c1ccc(cc1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,119317,2118,NFA
N[C@@H](Cc1ccccc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,119317,2118,NFA
c1ccc(cc1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119317,2118,NFA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,119343,216,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119343,216,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,119343,216,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,119343,216,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,119343,216,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,119343,216,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,119343,216,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119344,216,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119344,216,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119344,216,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119344,216,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119344,216,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119344,216,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119344,216,HEC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119384,217,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,119384,217,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,119384,217,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,119384,217,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,119384,217,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,119384,217,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119385,217,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119385,217,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119385,217,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119385,217,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119385,217,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119385,217,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119385,217,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119412,218,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119412,218,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119412,218,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119412,218,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119412,218,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119412,218,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119412,218,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,119413,218,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119413,218,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119413,218,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,119413,218,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,119413,218,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,119413,218,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,119413,218,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119427,219,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119427,219,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119427,219,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119427,219,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119427,219,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119427,219,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119427,219,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,119428,219,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119428,219,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119428,219,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,119428,219,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,119428,219,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,119428,219,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,119428,219,M3L
CC=O,SMILES,CACTVS,3.341,119507,2199,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,119507,2199,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,119507,2199,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119507,2199,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,119507,2199,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,119507,2199,ACE
O=CC,SMILES,ACDLabs,10.04,119507,2199,ACE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,119508,2199,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119508,2199,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119508,2199,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,119508,2199,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,119508,2199,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,119508,2199,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,119508,2199,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,119509,2199,NH2
N,SMILES,ACDLabs,10.04,119509,2199,NH2
[NH2],SMILES,CACTVS,3.341,119509,2199,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,119509,2199,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,119509,2199,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119509,2199,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,119509,2199,NH2
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,119523,220,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119523,220,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,119523,220,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,119523,220,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,119523,220,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,119523,220,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,119523,220,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119524,220,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119524,220,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119524,220,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119524,220,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119524,220,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119524,220,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119524,220,HEC
CC=O,SMILES,CACTVS,3.341,119538,2200,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,119538,2200,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,119538,2200,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119538,2200,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,119538,2200,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,119538,2200,ACE
O=CC,SMILES,ACDLabs,10.04,119538,2200,ACE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,119539,2200,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119539,2200,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119539,2200,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,119539,2200,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,119539,2200,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,119539,2200,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,119539,2200,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,119540,2200,NH2
N,SMILES,ACDLabs,10.04,119540,2200,NH2
[NH2],SMILES,CACTVS,3.341,119540,2200,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,119540,2200,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,119540,2200,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119540,2200,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,119540,2200,NH2
CC=O,SMILES,CACTVS,3.341,119565,2202,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,119565,2202,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,119565,2202,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119565,2202,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,119565,2202,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,119565,2202,ACE
O=CC,SMILES,ACDLabs,10.04,119565,2202,ACE
BEBCJVAWIBVWNZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,119566,2202,GM1
C(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,119566,2202,GM1
C(C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119566,2202,GM1
"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",InChI,InChI,1.03,119566,2202,GM1
NCC(N)=O,SMILES,CACTVS,3.341,119566,2202,GM1
NCC(N)=O,SMILES_CANONICAL,CACTVS,3.341,119566,2202,GM1
O=C(N)CN,SMILES,ACDLabs,10.04,119566,2202,GM1
CC=O,SMILES,CACTVS,3.341,119580,2203,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,119580,2203,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,119580,2203,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119580,2203,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,119580,2203,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,119580,2203,ACE
O=CC,SMILES,ACDLabs,10.04,119580,2203,ACE
BEBCJVAWIBVWNZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,119581,2203,GM1
C(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,119581,2203,GM1
C(C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119581,2203,GM1
"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",InChI,InChI,1.03,119581,2203,GM1
NCC(N)=O,SMILES,CACTVS,3.341,119581,2203,GM1
NCC(N)=O,SMILES_CANONICAL,CACTVS,3.341,119581,2203,GM1
O=C(N)CN,SMILES,ACDLabs,10.04,119581,2203,GM1
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,119673,221,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119673,221,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,119673,221,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,119673,221,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,119673,221,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,119673,221,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,119673,221,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119674,221,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119674,221,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119674,221,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119674,221,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119674,221,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119674,221,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119674,221,HEC
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,119701,2218,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119701,2218,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119701,2218,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,119701,2218,SAC
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,119701,2218,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,119701,2218,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,119701,2218,SAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119728,222,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119728,222,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119728,222,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119728,222,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119728,222,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119728,222,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119728,222,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,119729,222,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119729,222,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119729,222,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,119729,222,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,119729,222,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,119729,222,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,119729,222,M3L
c1cc(ccc1CC(C(=O)N)N)O,SMILES,OpenEye OEToolkits,1.5.0,119782,2223,TYC
c1cc(ccc1C[C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119782,2223,TYC
"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",InChI,InChI,1.03,119782,2223,TYC
N[C@@H](Cc1ccc(O)cc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,119782,2223,TYC
N[CH](Cc1ccc(O)cc1)C(N)=O,SMILES,CACTVS,3.341,119782,2223,TYC
O=C(N)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,119782,2223,TYC
PQFMNVGMJJMLAE-QMMMGPOBSA-N,InChIKey,InChI,1.03,119782,2223,TYC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119874,223,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119874,223,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119874,223,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119874,223,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119874,223,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119874,223,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119874,223,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,119875,223,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119875,223,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,119875,223,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,119875,223,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,119875,223,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,119875,223,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,119875,223,M3L
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,119967,224,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119967,224,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,119967,224,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,119967,224,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,119967,224,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,119967,224,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,119967,224,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,119968,224,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,119968,224,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,119968,224,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,119968,224,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,119968,224,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,119968,224,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,119968,224,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,120008,225,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120008,225,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,120008,225,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,120008,225,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,120008,225,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,120008,225,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,120008,225,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120009,225,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120009,225,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120009,225,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120009,225,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120009,225,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,120009,225,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120009,225,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120023,226,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120023,226,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120023,226,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120023,226,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120023,226,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,120023,226,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120023,226,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120024,226,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120024,226,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120024,226,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120024,226,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120024,226,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120024,226,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120024,226,M3L
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120088,2266,NH2
N,SMILES,ACDLabs,10.04,120088,2266,NH2
[NH2],SMILES,CACTVS,3.341,120088,2266,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120088,2266,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120088,2266,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120088,2266,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120088,2266,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120100,2267,NH2
N,SMILES,ACDLabs,10.04,120100,2267,NH2
[NH2],SMILES,CACTVS,3.341,120100,2267,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120100,2267,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120100,2267,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120100,2267,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120100,2267,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120114,2268,NH2
N,SMILES,ACDLabs,10.04,120114,2268,NH2
[NH2],SMILES,CACTVS,3.341,120114,2268,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120114,2268,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120114,2268,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120114,2268,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120114,2268,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120128,2269,NH2
N,SMILES,ACDLabs,10.04,120128,2269,NH2
[NH2],SMILES,CACTVS,3.341,120128,2269,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120128,2269,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120128,2269,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120128,2269,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120128,2269,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120142,227,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120142,227,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120142,227,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120142,227,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120142,227,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,120142,227,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120142,227,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120143,227,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120143,227,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120143,227,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120143,227,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120143,227,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120143,227,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120143,227,M3L
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120157,2270,NH2
N,SMILES,ACDLabs,10.04,120157,2270,NH2
[NH2],SMILES,CACTVS,3.341,120157,2270,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120157,2270,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120157,2270,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120157,2270,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120157,2270,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120171,2271,NH2
N,SMILES,ACDLabs,10.04,120171,2271,NH2
[NH2],SMILES,CACTVS,3.341,120171,2271,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120171,2271,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120171,2271,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120171,2271,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120171,2271,NH2
C(C(C(=O)N)N)O,SMILES,OpenEye OEToolkits,1.5.0,120185,2272,SET
C([C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120185,2272,SET
"InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1",InChI,InChI,1.03,120185,2272,SET
MGOGKPMIZGEGOZ-REOHCLBHSA-N,InChIKey,InChI,1.03,120185,2272,SET
N[C@@H](CO)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,120185,2272,SET
N[CH](CO)C(N)=O,SMILES,CACTVS,3.341,120185,2272,SET
O=C(N)C(N)CO,SMILES,ACDLabs,10.04,120185,2272,SET
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,120223,2276,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120223,2276,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,120223,2276,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,120223,2276,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,120223,2276,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,120223,2276,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,120223,2276,PCA
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,120224,2276,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,120224,2276,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120224,2276,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,120224,2276,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,120224,2276,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120224,2276,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120224,2276,DPN
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,120225,2276,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,120225,2276,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,120225,2276,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,120225,2276,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,120225,2276,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,120225,2276,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,120225,2276,NLW
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,120241,2277,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,120241,2277,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,120241,2277,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120241,2277,DAB
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120241,2277,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120241,2277,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120241,2277,DAB
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120286,228,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120286,228,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120286,228,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120286,228,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120286,228,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,120286,228,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120286,228,HEC
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120311,2282,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120311,2282,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120311,2282,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120311,2282,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,120311,2282,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,120311,2282,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,120311,2282,NLE
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120378,229,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120378,229,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120378,229,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120378,229,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120378,229,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,120378,229,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120378,229,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120379,229,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120379,229,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120379,229,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120379,229,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120379,229,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120379,229,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120379,229,M3L
CC(=O)NC(CCSC)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,120406,2324,AME
CC(=O)N[C@@H](CCSC)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120406,2324,AME
CSCC[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120406,2324,AME
CSCC[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,120406,2324,AME
"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,120406,2324,AME
O=C(NC(C(=O)O)CCSC)C,SMILES,ACDLabs,10.04,120406,2324,AME
XUYPXLNMDZIRQH-LURJTMIESA-N,InChIKey,InChI,1.03,120406,2324,AME
CC(=O)NC(CCSC)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,120420,2325,AME
CC(=O)N[C@@H](CCSC)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120420,2325,AME
CSCC[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120420,2325,AME
CSCC[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,120420,2325,AME
"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,120420,2325,AME
O=C(NC(C(=O)O)CCSC)C,SMILES,ACDLabs,10.04,120420,2325,AME
XUYPXLNMDZIRQH-LURJTMIESA-N,InChIKey,InChI,1.03,120420,2325,AME
CC(=O)NC(CCSC)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,120434,2326,AME
CC(=O)N[C@@H](CCSC)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120434,2326,AME
CSCC[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120434,2326,AME
CSCC[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,120434,2326,AME
"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,120434,2326,AME
O=C(NC(C(=O)O)CCSC)C,SMILES,ACDLabs,10.04,120434,2326,AME
XUYPXLNMDZIRQH-LURJTMIESA-N,InChIKey,InChI,1.03,120434,2326,AME
CC=O,SMILES,CACTVS,3.341,120461,2328,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,120461,2328,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,120461,2328,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120461,2328,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,120461,2328,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,120461,2328,ACE
O=CC,SMILES,ACDLabs,10.04,120461,2328,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120462,2328,NH2
N,SMILES,ACDLabs,10.04,120462,2328,NH2
[NH2],SMILES,CACTVS,3.341,120462,2328,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120462,2328,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120462,2328,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120462,2328,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120462,2328,NH2
CC=O,SMILES,CACTVS,3.341,120476,2329,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,120476,2329,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,120476,2329,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120476,2329,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,120476,2329,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,120476,2329,ACE
O=CC,SMILES,ACDLabs,10.04,120476,2329,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,120477,2329,NH2
N,SMILES,ACDLabs,10.04,120477,2329,NH2
[NH2],SMILES,CACTVS,3.341,120477,2329,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,120477,2329,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,120477,2329,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120477,2329,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,120477,2329,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120489,233,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120489,233,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120489,233,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120489,233,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120489,233,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,120489,233,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120489,233,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120490,233,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120490,233,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120490,233,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120490,233,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120490,233,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120490,233,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120490,233,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120531,234,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120531,234,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120531,234,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120531,234,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120531,234,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,120531,234,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120531,234,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120598,235,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120598,235,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120598,235,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120598,235,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120598,235,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,120598,235,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120598,235,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120599,235,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120599,235,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120599,235,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120599,235,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120599,235,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120599,235,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120599,235,M3L
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,120653,2366,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120653,2366,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,120653,2366,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,120653,2366,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,120653,2366,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,120653,2366,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,120653,2366,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120654,2366,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120654,2366,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120654,2366,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120654,2366,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120654,2366,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,120654,2366,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120654,2366,HEC
CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,120669,2367,ACC
CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120669,2367,ACC
CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120669,2367,ACC
CSC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O,SMILES,CACTVS,3.341,120669,2367,ACC
FTCBRKCNMSXWJP-XHNCKOQMSA-O,InChIKey,InChI,1.03,120669,2367,ACC
"InChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1",InChI,InChI,1.03,120669,2367,ACC
O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC,SMILES,ACDLabs,10.04,120669,2367,ACC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120670,2367,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120670,2367,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120670,2367,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120670,2367,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120670,2367,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,120670,2367,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120670,2367,HEC
CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,120685,2368,ACC
CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120685,2368,ACC
CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120685,2368,ACC
CSC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O,SMILES,CACTVS,3.341,120685,2368,ACC
FTCBRKCNMSXWJP-XHNCKOQMSA-O,InChIKey,InChI,1.03,120685,2368,ACC
"InChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1",InChI,InChI,1.03,120685,2368,ACC
O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC,SMILES,ACDLabs,10.04,120685,2368,ACC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,120686,2368,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120686,2368,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,120686,2368,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,120686,2368,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,120686,2368,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,120686,2368,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,120686,2368,HEC
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120789,24,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120789,24,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120789,24,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120789,24,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,120789,24,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,120789,24,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,120789,24,NLE
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,120790,24,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120790,24,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,120790,24,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,120790,24,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,120790,24,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,120790,24,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,120790,24,AAR
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120951,2435,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120951,2435,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120951,2435,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120951,2435,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120951,2435,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120951,2435,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120951,2435,M3L
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120963,2436,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120963,2436,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120963,2436,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120963,2436,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120963,2436,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120963,2436,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120963,2436,M3L
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,120975,2437,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,120975,2437,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,120975,2437,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,120975,2437,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,120975,2437,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,120975,2437,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,120975,2437,M3L
InChI=1/H3N/h1H3,InChI,InChI,1.02b,121078,245,NH2
N,SMILES,ACDLabs,10.04,121078,245,NH2
[NH2],SMILES,CACTVS,3.341,121078,245,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,121078,245,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,121078,245,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121078,245,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,121078,245,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,121246,2488,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121246,2488,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,121246,2488,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,121246,2488,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,121246,2488,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,121246,2488,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,121246,2488,HEC
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121271,249,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,121271,249,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,121271,249,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,121271,249,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,121271,249,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,121271,249,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,121271,249,LPD
C(C(C(=O)N)N)S,SMILES,OpenEye OEToolkits,1.5.0,121311,250,CY3
C([C@@H](C(=O)N)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121311,250,CY3
"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",InChI,InChI,1.03,121311,250,CY3
N[C@@H](CS)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,121311,250,CY3
N[CH](CS)C(N)=O,SMILES,CACTVS,3.341,121311,250,CY3
O=C(N)C(N)CS,SMILES,ACDLabs,10.04,121311,250,CY3
YEDNBEGNKOANMB-REOHCLBHSA-N,InChIKey,InChI,1.03,121311,250,CY3
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,SMILES_CANONICAL,CACTVS,3.341,121417,25005,TA1
CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,SMILES,CACTVS,3.341,121417,25005,TA1
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,121417,25005,TA1
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121417,25005,TA1
"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1",InChI,InChI,1.03,121417,25005,TA1
O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C,SMILES,ACDLabs,10.04,121417,25005,TA1
RCINICONZNJXQF-MZXODVADSA-N,InChIKey,InChI,1.03,121417,25005,TA1
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,121418,25005,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,121418,25005,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,121418,25005,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,121418,25005,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,121418,25005,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,121418,25005,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,121418,25005,GTP
InChI=1S/Zn/q+2,InChI,InChI,1.03,121456,25008,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,121456,25008,ZN
[Zn++],SMILES,CACTVS,3.341,121456,25008,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,121456,25008,ZN
[Zn+2],SMILES,ACDLabs,10.04,121456,25008,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,121456,25008,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121456,25008,ZN
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,121622,25019,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,121622,25019,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,121622,25019,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,121622,25019,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,121622,25019,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,121622,25019,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121622,25019,FOL
CC=O,SMILES,CACTVS,3.341,121667,25022,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,121667,25022,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,121667,25022,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121667,25022,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,121667,25022,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,121667,25022,ACE
O=CC,SMILES,ACDLabs,10.04,121667,25022,ACE
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC(=O)C(CC(=O)O)N)O)N,SMILES,OpenEye OEToolkits,1.5.0,121668,25022,AMD
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)[C@H](CC(=O)O)N)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121668,25022,AMD
HIZUKUAUIJEUGQ-RBXMUDONSA-N,InChIKey,InChI,1.03,121668,25022,AMD
"InChI=1S/C14H19N6O9P/c15-6(1-10(22)23)14(24)29-30(25,26)27-3-8-7(21)2-9(28-8)20-5-19-11-12(16)17-4-18-13(11)20/h4-9,21H,1-3,15H2,(H,22,23)(H,25,26)(H2,16,17,18)/t6-,7-,8+,9+/m0/s1",InChI,InChI,1.03,121668,25022,AMD
N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,121668,25022,AMD
N[CH](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,121668,25022,AMD
O=C(O)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O,SMILES,ACDLabs,10.04,121668,25022,AMD
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,121878,25034,CA
[Ca++],SMILES,CACTVS,3.341,121878,25034,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,121878,25034,CA
[Ca+2],SMILES,ACDLabs,10.04,121878,25034,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,121878,25034,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121878,25034,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,121878,25034,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,121905,25035,CA
[Ca++],SMILES,CACTVS,3.341,121905,25035,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,121905,25035,CA
[Ca+2],SMILES,ACDLabs,10.04,121905,25035,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,121905,25035,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,121905,25035,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,121905,25035,CA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,122149,25048,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122149,25048,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,122149,25048,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,122149,25048,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,122149,25048,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,122149,25048,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,122149,25048,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,122323,25063,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122323,25063,ZN
[Zn++],SMILES,CACTVS,3.341,122323,25063,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122323,25063,ZN
[Zn+2],SMILES,ACDLabs,10.04,122323,25063,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122323,25063,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122323,25063,ZN
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,122369,25065,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122369,25065,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,122369,25065,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,122369,25065,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,122369,25065,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,122369,25065,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,122369,25065,PNS
InChI=1S/Zn/q+2,InChI,InChI,1.03,122474,25070,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122474,25070,ZN
[Zn++],SMILES,CACTVS,3.341,122474,25070,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122474,25070,ZN
[Zn+2],SMILES,ACDLabs,10.04,122474,25070,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122474,25070,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122474,25070,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,122496,25071,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122496,25071,ZN
[Zn++],SMILES,CACTVS,3.341,122496,25071,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122496,25071,ZN
[Zn+2],SMILES,ACDLabs,10.04,122496,25071,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122496,25071,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122496,25071,ZN
[Fe+3],SMILES,ACDLabs,10.04,122604,25080,FE
[Fe+3],SMILES,CACTVS,3.341,122604,25080,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,122604,25080,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,122604,25080,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122604,25080,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,122604,25080,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122604,25080,FE
InChI=1S/Zn/q+2,InChI,InChI,1.03,122605,25080,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122605,25080,ZN
[Zn++],SMILES,CACTVS,3.341,122605,25080,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122605,25080,ZN
[Zn+2],SMILES,ACDLabs,10.04,122605,25080,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122605,25080,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122605,25080,ZN
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,122644,25082,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,122644,25082,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,122644,25082,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,122644,25082,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,122644,25082,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,122644,25082,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122644,25082,PTR
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,122730,25087,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,122730,25087,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,122730,25087,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,122730,25087,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,122730,25087,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,122730,25087,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,122730,25087,MYR
InChI=1S/Zn/q+2,InChI,InChI,1.03,122874,25100,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122874,25100,ZN
[Zn++],SMILES,CACTVS,3.341,122874,25100,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122874,25100,ZN
[Zn+2],SMILES,ACDLabs,10.04,122874,25100,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122874,25100,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122874,25100,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,122898,25101,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122898,25101,ZN
[Zn++],SMILES,CACTVS,3.341,122898,25101,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122898,25101,ZN
[Zn+2],SMILES,ACDLabs,10.04,122898,25101,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122898,25101,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122898,25101,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,122922,25102,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,122922,25102,ZN
[Zn++],SMILES,CACTVS,3.341,122922,25102,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,122922,25102,ZN
[Zn+2],SMILES,ACDLabs,10.04,122922,25102,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,122922,25102,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122922,25102,ZN
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,122970,25107,QUE
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,122970,25107,QUE
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",InChI,InChI,1.03,122970,25107,QUE
O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O,SMILES,ACDLabs,10.04,122970,25107,QUE
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,SMILES,CACTVS,3.341,122970,25107,QUE
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,SMILES_CANONICAL,CACTVS,3.341,122970,25107,QUE
REFJWTPEDVJJIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,122970,25107,QUE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,123045,25112,NH2
N,SMILES,ACDLabs,10.04,123045,25112,NH2
[NH2],SMILES,CACTVS,3.341,123045,25112,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,123045,25112,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,123045,25112,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123045,25112,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,123045,25112,NH2
F[Be-](F)F,SMILES,ACDLabs,10.04,123244,25124,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,123244,25124,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,123244,25124,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,123244,25124,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,123244,25124,BEF
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,123244,25124,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123244,25124,BEF
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,123316,25129,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123316,25129,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,123316,25129,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,123316,25129,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123316,25129,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,123316,25129,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,123316,25129,HYP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,123431,25136,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,123431,25136,CA
[Ca++],SMILES,CACTVS,3.341,123431,25136,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,123431,25136,CA
[Ca+2],SMILES,ACDLabs,10.04,123431,25136,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,123431,25136,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123431,25136,CA
F[Be-](F)F,SMILES,ACDLabs,10.04,123449,25137,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,123449,25137,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,123449,25137,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,123449,25137,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,123449,25137,BEF
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,123449,25137,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123449,25137,BEF
InChI=1S/Mg/q+2,InChI,InChI,1.03,123450,25137,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,123450,25137,MG
[Mg++],SMILES,CACTVS,3.341,123450,25137,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,123450,25137,MG
[Mg+2],SMILES,ACDLabs,10.04,123450,25137,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,123450,25137,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123450,25137,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,123528,25141,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,123528,25141,MG
[Mg++],SMILES,CACTVS,3.341,123528,25141,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,123528,25141,MG
[Mg+2],SMILES,ACDLabs,10.04,123528,25141,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,123528,25141,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123528,25141,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,123561,25143,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,123561,25143,ZN
[Zn++],SMILES,CACTVS,3.341,123561,25143,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,123561,25143,ZN
[Zn+2],SMILES,ACDLabs,10.04,123561,25143,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,123561,25143,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123561,25143,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,123583,25145,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,123583,25145,ZN
[Zn++],SMILES,CACTVS,3.341,123583,25145,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,123583,25145,ZN
[Zn+2],SMILES,ACDLabs,10.04,123583,25145,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,123583,25145,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123583,25145,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,123661,25149,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,123661,25149,ZN
[Zn++],SMILES,CACTVS,3.341,123661,25149,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,123661,25149,ZN
[Zn+2],SMILES,ACDLabs,10.04,123661,25149,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,123661,25149,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123661,25149,ZN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,123726,25153,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,123726,25153,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,123726,25153,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123726,25153,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,123726,25153,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,123726,25153,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,123726,25153,FMN
Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C,SMILES,CACTVS,3.385,123745,25154,1YE
Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C,SMILES_CANONICAL,CACTVS,3.385,123745,25154,1YE
Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,123745,25154,1YE
Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,123745,25154,1YE
"InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)",InChI,InChI,1.03,123745,25154,1YE
O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C,SMILES,ACDLabs,12.01,123745,25154,1YE
XGOYIMQSIKSOBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,123745,25154,1YE
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123872,25161,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123872,25161,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,123872,25161,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,123872,25161,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123872,25161,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,123872,25161,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,123872,25161,DHA
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123873,25161,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123873,25161,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123873,25161,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,123873,25161,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,123873,25161,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,123873,25161,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,123873,25161,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123874,25161,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123874,25161,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123874,25161,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,123874,25161,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,123874,25161,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,123874,25161,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,123874,25161,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123875,25161,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123875,25161,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123875,25161,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,123875,25161,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,123875,25161,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,123875,25161,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,123875,25161,ABA
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123890,25162,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123890,25162,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123890,25162,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,123890,25162,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,123890,25162,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,123890,25162,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,123890,25162,DBU
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123891,25162,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123891,25162,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123891,25162,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,123891,25162,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,123891,25162,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,123891,25162,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,123891,25162,DBB
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123892,25162,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123892,25162,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,123892,25162,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,123892,25162,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123892,25162,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,123892,25162,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,123892,25162,DHA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,123893,25162,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123893,25162,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,123893,25162,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,123893,25162,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,123893,25162,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,123893,25162,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,123893,25162,DAL
InChI=1S/Mg/q+2,InChI,InChI,1.03,123931,25164,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,123931,25164,MG
[Mg++],SMILES,CACTVS,3.341,123931,25164,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,123931,25164,MG
[Mg+2],SMILES,ACDLabs,10.04,123931,25164,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,123931,25164,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123931,25164,MG
InChI=1S/H2O/h1H2,InChI,InChI,1.03,123932,25164,HOH
O,SMILES,ACDLabs,10.04,123932,25164,HOH
O,SMILES,CACTVS,3.341,123932,25164,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,123932,25164,HOH
O,SMILES_CANONICAL,CACTVS,3.341,123932,25164,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,123932,25164,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,123932,25164,HOH
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,124085,25172,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,124085,25172,CA
[Ca++],SMILES,CACTVS,3.341,124085,25172,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,124085,25172,CA
[Ca+2],SMILES,ACDLabs,10.04,124085,25172,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,124085,25172,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124085,25172,CA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,124128,25174,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124128,25174,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,124128,25174,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,124128,25174,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,124128,25174,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,124128,25174,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,124128,25174,ABA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,124347,25186,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124347,25186,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,124347,25186,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,124347,25186,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,124347,25186,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,124347,25186,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,124347,25186,ABA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,124363,25187,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124363,25187,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,124363,25187,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,124363,25187,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,124363,25187,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,124363,25187,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,124363,25187,ABA
CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,124381,25188,6MZ
CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,124381,25188,6MZ
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,124381,25188,6MZ
CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,124381,25188,6MZ
"InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",InChI,InChI,1.03,124381,25188,6MZ
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)C(O)C3O,SMILES,ACDLabs,12.01,124381,25188,6MZ
WETVNPRPZIYMAC-IOSLPCCCSA-N,InChIKey,InChI,1.03,124381,25188,6MZ
InChI=1/H3N/h1H3,InChI,InChI,1.02b,124420,25190,NH2
N,SMILES,ACDLabs,10.04,124420,25190,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,124420,25190,NH2
[NH2],SMILES,CACTVS,3.341,124420,25190,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,124420,25190,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,124420,25190,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124420,25190,NH2
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,124451,25192,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,124451,25192,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,124451,25192,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,124451,25192,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,124451,25192,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,124451,25192,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,124451,25192,NAG
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,124452,25192,AMU
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,124452,25192,AMU
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124452,25192,AMU
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,124452,25192,AMU
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1",InChI,InChI,1.03,124452,25192,AMU
MNLRQHMNZILYPY-YVNCZSHWSA-N,InChIKey,InChI,1.03,124452,25192,AMU
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,124452,25192,AMU
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,124453,25192,FGA
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,124453,25192,FGA
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,124453,25192,FGA
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,124453,25192,FGA
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,124453,25192,FGA
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,124453,25192,FGA
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,124453,25192,FGA
C(CC(C(=O)O)N)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,124454,25192,API
C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,124454,25192,API
GMKMEZVLHJARHF-SYDPRGILSA-N,InChIKey,InChI,1.03,124454,25192,API
"InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+",InChI,InChI,1.03,124454,25192,API
N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,124454,25192,API
N[CH](CCC[CH](N)C(O)=O)C(O)=O,SMILES,CACTVS,3.370,124454,25192,API
O=C(O)C(N)CCCC(C(=O)O)N,SMILES,ACDLabs,12.01,124454,25192,API
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,124455,25192,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,124455,25192,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124455,25192,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,124455,25192,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,124455,25192,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,124455,25192,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,124455,25192,DAL
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,124577,25199,CA
[Ca++],SMILES,CACTVS,3.341,124577,25199,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,124577,25199,CA
[Ca+2],SMILES,ACDLabs,10.04,124577,25199,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,124577,25199,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124577,25199,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,124577,25199,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,124724,25208,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,124724,25208,CA
[Ca++],SMILES,CACTVS,3.341,124724,25208,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,124724,25208,CA
[Ca+2],SMILES,ACDLabs,10.04,124724,25208,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,124724,25208,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124724,25208,CA
CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,124904,25220,6MD
CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,124904,25220,6MD
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,124904,25220,6MD
CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O,SMILES,CACTVS,3.385,124904,25220,6MD
"InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1",InChI,InChI,1.03,124904,25220,6MD
VQAYFKKCNSOZKM-IOSLPCCCSA-N,InChIKey,InChI,1.03,124904,25220,6MD
n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC,SMILES,ACDLabs,12.01,124904,25220,6MD
InChI=1S/Zn/q+2,InChI,InChI,1.03,124924,25221,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,124924,25221,ZN
[Zn++],SMILES,CACTVS,3.341,124924,25221,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,124924,25221,ZN
[Zn+2],SMILES,ACDLabs,10.04,124924,25221,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,124924,25221,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,124924,25221,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,125077,25229,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,125077,25229,ZN
[Zn++],SMILES,CACTVS,3.341,125077,25229,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,125077,25229,ZN
[Zn+2],SMILES,ACDLabs,10.04,125077,25229,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,125077,25229,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125077,25229,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,125102,25230,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,125102,25230,ZN
[Zn++],SMILES,CACTVS,3.341,125102,25230,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,125102,25230,ZN
[Zn+2],SMILES,ACDLabs,10.04,125102,25230,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,125102,25230,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125102,25230,ZN
BBNDGKRPURELSB-HGPDSQILSA-N,InChIKey,InChI,1.03,125168,25233,3LW
BrC4SC(CNC23CC1CC(CC(C1)C2)C3)CC4,SMILES,ACDLabs,12.01,125168,25233,3LW
Br[C@H]1CC[C@@H](CNC23CC4CC(CC(C4)C2)C3)S1,SMILES_CANONICAL,CACTVS,3.385,125168,25233,3LW
Br[CH]1CC[CH](CNC23CC4CC(CC(C4)C2)C3)S1,SMILES,CACTVS,3.385,125168,25233,3LW
C1CC(SC1CNC23CC4CC(C2)CC(C4)C3)Br,SMILES,OpenEye OEToolkits,1.7.6,125168,25233,3LW
C1CC(SC1CNC23CC4CC(C2)CC(C4)C3)Br,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,125168,25233,3LW
"InChI=1S/C15H24BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-14,17H,1-9H2/t10-,11+,12-,13-,14+,15-/m0/s1",InChI,InChI,1.03,125168,25233,3LW
BBNDGKRPURELSB-HGPDSQILSA-N,InChIKey,InChI,1.03,125185,25234,3LW
BrC4SC(CNC23CC1CC(CC(C1)C2)C3)CC4,SMILES,ACDLabs,12.01,125185,25234,3LW
Br[C@H]1CC[C@@H](CNC23CC4CC(CC(C4)C2)C3)S1,SMILES_CANONICAL,CACTVS,3.385,125185,25234,3LW
Br[CH]1CC[CH](CNC23CC4CC(CC(C4)C2)C3)S1,SMILES,CACTVS,3.385,125185,25234,3LW
C1CC(SC1CNC23CC4CC(C2)CC(C4)C3)Br,SMILES,OpenEye OEToolkits,1.7.6,125185,25234,3LW
C1CC(SC1CNC23CC4CC(C2)CC(C4)C3)Br,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,125185,25234,3LW
"InChI=1S/C15H24BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-14,17H,1-9H2/t10-,11+,12-,13-,14+,15-/m0/s1",InChI,InChI,1.03,125185,25234,3LW
c1cc(ccc1CC(C(=O)O)N)F,SMILES,OpenEye OEToolkits,1.5.0,125222,25236,PFF
c1cc(ccc1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125222,25236,PFF
Fc1ccc(cc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,125222,25236,PFF
"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",InChI,InChI,1.03,125222,25236,PFF
N[C@@H](Cc1ccc(F)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,125222,25236,PFF
N[CH](Cc1ccc(F)cc1)C(O)=O,SMILES,CACTVS,3.341,125222,25236,PFF
XWHHYOYVRVGJJY-QMMMGPOBSA-N,InChIKey,InChI,1.03,125222,25236,PFF
InChI=1/H3N/h1H3,InChI,InChI,1.02b,125223,25236,NH2
N,SMILES,ACDLabs,10.04,125223,25236,NH2
[NH2],SMILES,CACTVS,3.341,125223,25236,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,125223,25236,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,125223,25236,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125223,25236,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,125223,25236,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,125266,25238,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125266,25238,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,125266,25238,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,125266,25238,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,125266,25238,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,125266,25238,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,125266,25238,PCA
InChI=1S/Zn/q+2,InChI,InChI,1.03,125410,25248,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,125410,25248,ZN
[Zn++],SMILES,CACTVS,3.341,125410,25248,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,125410,25248,ZN
[Zn+2],SMILES,ACDLabs,10.04,125410,25248,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,125410,25248,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125410,25248,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,125430,25249,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,125430,25249,ZN
[Zn++],SMILES,CACTVS,3.341,125430,25249,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,125430,25249,ZN
[Zn+2],SMILES,ACDLabs,10.04,125430,25249,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,125430,25249,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125430,25249,ZN
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,125695,25269,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,125695,25269,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,125695,25269,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,125695,25269,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,125695,25269,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,125695,25269,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,125695,25269,NAG
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,125776,25273,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,125776,25273,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125776,25273,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,125776,25273,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,125776,25273,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,125776,25273,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,125776,25273,SEP
CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O,SMILES,OpenEye OEToolkits,1.7.6,125968,25284,SDO
CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)O,SMILES_CANONICAL,CACTVS,3.385,125968,25284,SDO
CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,125968,25284,SDO
CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O,SMILES,CACTVS,3.385,125968,25284,SDO
"InChI=1S/C19H35N2O8PS/c1-14(22)5-4-6-15(23)8-11-31-12-10-20-16(24)7-9-21-18(26)17(25)19(2,3)13-29-30(27)28/h17,25,27-28H,4-13H2,1-3H3,(H,20,24)(H,21,26)/t17-/m1/s1",InChI,InChI,1.03,125968,25284,SDO
O=C(NCCSCCC(=O)CCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(O)O,SMILES,ACDLabs,12.01,125968,25284,SDO
TUVOCCHXVSLSRA-QGZVFWFLSA-N,InChIKey,InChI,1.03,125968,25284,SDO
InChI=1S/CO/c1-2,InChI,InChI,1.03,125990,25285,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,125990,25285,CMO
[C-]#[O+],SMILES,CACTVS,3.341,125990,25285,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,125990,25285,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,125990,25285,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,125990,25285,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,125990,25285,CMO
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,125991,25285,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,125991,25285,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,125991,25285,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,125991,25285,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,125991,25285,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,125991,25285,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,125991,25285,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,126008,25286,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,126008,25286,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,126008,25286,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,126008,25286,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,126008,25286,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,126008,25286,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,126008,25286,HEM
CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O,SMILES,OpenEye OEToolkits,1.7.6,126025,25287,SXR
CC(C)(COP(O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,126025,25287,SXR
CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1,SMILES_CANONICAL,CACTVS,3.385,126025,25287,SXR
CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1,SMILES,CACTVS,3.385,126025,25287,SXR
FUUCQARVEOTYOO-HXUWFJFHSA-N,InChIKey,InChI,1.03,126025,25287,SXR
"InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1",InChI,InChI,1.03,126025,25287,SXR
O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O,SMILES,ACDLabs,12.01,126025,25287,SXR
InChI=1S/Zn/q+2,InChI,InChI,1.03,126046,25288,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,126046,25288,ZN
[Zn++],SMILES,CACTVS,3.341,126046,25288,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,126046,25288,ZN
[Zn+2],SMILES,ACDLabs,10.04,126046,25288,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,126046,25288,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126046,25288,ZN
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,126192,25295,ALA
C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126192,25295,ALA
C[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,126192,25295,ALA
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,126192,25295,ALA
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",InChI,InChI,1.03,126192,25295,ALA
O=C(O)C(N)C,SMILES,ACDLabs,10.04,126192,25295,ALA
QNAYBMKLOCPYGJ-REOHCLBHSA-N,InChIKey,InChI,1.03,126192,25295,ALA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126193,25295,NH2
N,SMILES,ACDLabs,10.04,126193,25295,NH2
[NH2],SMILES,CACTVS,3.341,126193,25295,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126193,25295,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126193,25295,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126193,25295,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126193,25295,NH2
C1=CC23=C4([Ru+]2567892%10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9[CH]2=[CH]%103)C=C1,SMILES,OpenEye OEToolkits,1.7.6,126306,25300,3UQ
C1=CC23=C4([Ru+]2567892%10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9[CH]2=[CH]%103)C=C1,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,126306,25300,3UQ
InChI=1S/C10H8.C5H5.Ru/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;/h1-8H;1-5H;/q;;+1,InChI,InChI,1.03,126306,25300,3UQ
OPZOOBQSPMUFBC-UHFFFAOYSA-N,InChIKey,InChI,1.03,126306,25300,3UQ
[Ru+]%11674389%10%116c%12c8c9c%10c%11%13c6%12cccc%13,SMILES,ACDLabs,12.01,126306,25300,3UQ
[Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11,SMILES,CACTVS,3.385,126306,25300,3UQ
[Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11,SMILES_CANONICAL,CACTVS,3.385,126306,25300,3UQ
InChI=1S/Zn/q+2,InChI,InChI,1.03,126509,25312,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,126509,25312,ZN
[Zn++],SMILES,CACTVS,3.341,126509,25312,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,126509,25312,ZN
[Zn+2],SMILES,ACDLabs,10.04,126509,25312,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,126509,25312,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126509,25312,ZN
CC=O,SMILES,CACTVS,3.341,126597,25316,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126597,25316,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126597,25316,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126597,25316,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126597,25316,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126597,25316,ACE
O=CC,SMILES,ACDLabs,10.04,126597,25316,ACE
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,126598,25316,ALA
C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126598,25316,ALA
C[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,126598,25316,ALA
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,126598,25316,ALA
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",InChI,InChI,1.03,126598,25316,ALA
O=C(O)C(N)C,SMILES,ACDLabs,10.04,126598,25316,ALA
QNAYBMKLOCPYGJ-REOHCLBHSA-N,InChIKey,InChI,1.03,126598,25316,ALA
CC=O,SMILES,CACTVS,3.341,126616,25317,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126616,25317,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126616,25317,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126616,25317,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126616,25317,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126616,25317,ACE
O=CC,SMILES,ACDLabs,10.04,126616,25317,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126617,25317,NH2
N,SMILES,ACDLabs,10.04,126617,25317,NH2
[NH2],SMILES,CACTVS,3.341,126617,25317,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126617,25317,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126617,25317,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126617,25317,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126617,25317,NH2
CC=O,SMILES,CACTVS,3.341,126635,25318,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126635,25318,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126635,25318,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126635,25318,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126635,25318,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126635,25318,ACE
O=CC,SMILES,ACDLabs,10.04,126635,25318,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126636,25318,NH2
N,SMILES,ACDLabs,10.04,126636,25318,NH2
[NH2],SMILES,CACTVS,3.341,126636,25318,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126636,25318,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126636,25318,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126636,25318,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126636,25318,NH2
CC=O,SMILES,CACTVS,3.341,126654,25319,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126654,25319,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126654,25319,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126654,25319,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126654,25319,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126654,25319,ACE
O=CC,SMILES,ACDLabs,10.04,126654,25319,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126655,25319,NH2
N,SMILES,ACDLabs,10.04,126655,25319,NH2
[NH2],SMILES,CACTVS,3.341,126655,25319,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126655,25319,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126655,25319,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126655,25319,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126655,25319,NH2
CC=O,SMILES,CACTVS,3.341,126673,25320,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126673,25320,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126673,25320,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126673,25320,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126673,25320,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126673,25320,ACE
O=CC,SMILES,ACDLabs,10.04,126673,25320,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126674,25320,NH2
N,SMILES,ACDLabs,10.04,126674,25320,NH2
[NH2],SMILES,CACTVS,3.341,126674,25320,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126674,25320,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126674,25320,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126674,25320,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126674,25320,NH2
CC=O,SMILES,CACTVS,3.341,126692,25321,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126692,25321,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126692,25321,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126692,25321,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126692,25321,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126692,25321,ACE
O=CC,SMILES,ACDLabs,10.04,126692,25321,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126693,25321,NH2
N,SMILES,ACDLabs,10.04,126693,25321,NH2
[NH2],SMILES,CACTVS,3.341,126693,25321,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126693,25321,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126693,25321,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126693,25321,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126693,25321,NH2
CC=O,SMILES,CACTVS,3.341,126711,25322,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,126711,25322,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,126711,25322,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126711,25322,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,126711,25322,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,126711,25322,ACE
O=CC,SMILES,ACDLabs,10.04,126711,25322,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,126712,25322,NH2
N,SMILES,ACDLabs,10.04,126712,25322,NH2
[NH2],SMILES,CACTVS,3.341,126712,25322,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,126712,25322,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,126712,25322,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126712,25322,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,126712,25322,NH2
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,126730,25323,ARG
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126730,25323,ARG
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1",InChI,InChI,1.03,126730,25323,ARG
N[C@@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,126730,25323,ARG
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,126730,25323,ARG
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,126730,25323,ARG
ODKSFYDXXFIFQN-BYPYZUCNSA-O,InChIKey,InChI,1.03,126730,25323,ARG
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,126872,25331,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126872,25331,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,126872,25331,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,126872,25331,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,126872,25331,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,126872,25331,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,126872,25331,MAN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,126892,25332,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,126892,25332,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,126892,25332,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,126892,25332,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,126892,25332,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,126892,25332,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,126892,25332,MAN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,127074,25342,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127074,25342,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,127074,25342,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,127074,25342,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,127074,25342,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,127074,25342,FMN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,127074,25342,FMN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,127117,25344,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,127117,25344,CA
[Ca++],SMILES,CACTVS,3.341,127117,25344,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,127117,25344,CA
[Ca+2],SMILES,ACDLabs,10.04,127117,25344,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,127117,25344,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127117,25344,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,127134,25345,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,127134,25345,CA
[Ca++],SMILES,CACTVS,3.341,127134,25345,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,127134,25345,CA
[Ca+2],SMILES,ACDLabs,10.04,127134,25345,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,127134,25345,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127134,25345,CA
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,127165,25347,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127165,25347,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,127165,25347,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,127165,25347,MLY
"InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1",InChI,InChI,1.03,127165,25347,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,127165,25347,MLY
XXEWFEBMSGLYBY-ZETCQYMHSA-N,InChIKey,InChI,1.03,127165,25347,MLY
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,127193,25348,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127193,25348,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,127193,25348,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,127193,25348,MLY
"InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1",InChI,InChI,1.03,127193,25348,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,127193,25348,MLY
XXEWFEBMSGLYBY-ZETCQYMHSA-N,InChIKey,InChI,1.03,127193,25348,MLY
InChI=1S/Zn/q+2,InChI,InChI,1.03,127258,25351,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,127258,25351,ZN
[Zn++],SMILES,CACTVS,3.341,127258,25351,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,127258,25351,ZN
[Zn+2],SMILES,ACDLabs,10.04,127258,25351,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,127258,25351,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127258,25351,ZN
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,127392,25360,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,127392,25360,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,127392,25360,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,127392,25360,AP5
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,127846,25389,HEM
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,127392,25360,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127392,25360,AP5
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,127408,25361,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,127408,25361,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,127408,25361,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,127408,25361,AP5
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,127408,25361,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127408,25361,AP5
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,127424,25362,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,127424,25362,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,127424,25362,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,127424,25362,AP5
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,127424,25362,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127424,25362,AP5
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,127538,25369,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,127538,25369,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127538,25369,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,127538,25369,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,127538,25369,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,127538,25369,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,127538,25369,8OG
InChI=1S/Zn/q+2,InChI,InChI,1.03,127633,25376,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,127633,25376,ZN
[Zn++],SMILES,CACTVS,3.341,127633,25376,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,127633,25376,ZN
[Zn+2],SMILES,ACDLabs,10.04,127633,25376,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,127633,25376,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127633,25376,ZN
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,127669,25378,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,127669,25378,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127669,25378,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,127669,25378,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,127669,25378,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,127669,25378,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,127669,25378,8OG
"InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,127670,25378,3ZO
O=P(O)(O)OCC3OC(n1cnc2c1NC(=O)NC2=O)CC3O,SMILES,ACDLabs,12.01,127670,25378,3ZO
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23,SMILES_CANONICAL,CACTVS,3.385,127670,25378,3ZO
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23,SMILES,CACTVS,3.385,127670,25378,3ZO
RTWWRSBEQVIVBY-KVQBGUIXSA-N,InChIKey,InChI,1.03,127670,25378,3ZO
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)NC(=O)NC2=O,SMILES,OpenEye OEToolkits,1.7.6,127670,25378,3ZO
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC(=O)NC2=O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,127670,25378,3ZO
InChI=1S/Zn/q+2,InChI,InChI,1.03,127806,25386,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,127806,25386,ZN
[Zn++],SMILES,CACTVS,3.341,127806,25386,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,127806,25386,ZN
[Zn+2],SMILES,ACDLabs,10.04,127806,25386,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,127806,25386,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,127806,25386,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,127846,25389,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,127846,25389,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,127846,25389,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,127846,25389,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,127846,25389,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,127846,25389,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,127880,25390,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,127880,25390,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,127880,25390,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,127880,25390,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,127880,25390,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,127880,25390,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,127880,25390,HEM
ClC(=O)OCc1ccccc1,SMILES,ACDLabs,12.01,127930,25394,PHQ
ClC(=O)OCc1ccccc1,SMILES,CACTVS,3.370,127930,25394,PHQ
ClC(=O)OCc1ccccc1,SMILES_CANONICAL,CACTVS,3.370,127930,25394,PHQ
HSDAJNMJOMSNEV-UHFFFAOYSA-N,InChIKey,InChI,1.03,127930,25394,PHQ
"InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2",InChI,InChI,1.03,127930,25394,PHQ
c1ccc(cc1)COC(=O)Cl,SMILES,OpenEye OEToolkits,1.7.0,127930,25394,PHQ
c1ccc(cc1)COC(=O)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,127930,25394,PHQ
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,128215,25411,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,128215,25411,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,128215,25411,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,128215,25411,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,128215,25411,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,128215,25411,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,128215,25411,MYR
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,128325,25418,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128325,25418,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,128325,25418,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,128325,25418,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,128325,25418,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,128325,25418,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,128325,25418,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,128376,25420,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128376,25420,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,128376,25420,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,128376,25420,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,128376,25420,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,128376,25420,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,128376,25420,HEC
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,128377,25420,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,128377,25420,FE2
[Fe++],SMILES,CACTVS,3.341,128377,25420,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,128377,25420,FE2
[Fe+2],SMILES,ACDLabs,10.04,128377,25420,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,128377,25420,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128377,25420,FE2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,128416,25422,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128416,25422,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,128416,25422,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,128416,25422,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,128416,25422,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,128416,25422,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,128416,25422,HEC
InChI=1S/Fe/q+3,InChI,InChI,1.03,128417,25422,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,128417,25422,FE
[Fe+3],SMILES,ACDLabs,10.04,128417,25422,FE
[Fe+3],SMILES,CACTVS,3.341,128417,25422,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,128417,25422,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,128417,25422,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128417,25422,FE
InChI=1S/Zn/q+2,InChI,InChI,1.03,128437,25423,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,128437,25423,ZN
[Zn++],SMILES,CACTVS,3.341,128437,25423,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,128437,25423,ZN
[Zn+2],SMILES,ACDLabs,10.04,128437,25423,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,128437,25423,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128437,25423,ZN
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,128514,25427,PAR
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128514,25427,PAR
"InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",InChI,InChI,1.03,128514,25427,PAR
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,128514,25427,PAR
NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[CH](N)[CH](O)[CH]1O,SMILES,CACTVS,3.341,128514,25427,PAR
O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO,SMILES,ACDLabs,10.04,128514,25427,PAR
UOZODPSAJZTQNH-LSWIJEOBSA-N,InChIKey,InChI,1.03,128514,25427,PAR
InChI=1S/Zn/q+2,InChI,InChI,1.03,128607,25433,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,128607,25433,ZN
[Zn++],SMILES,CACTVS,3.341,128607,25433,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,128607,25433,ZN
[Zn+2],SMILES,ACDLabs,10.04,128607,25433,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,128607,25433,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128607,25433,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,128686,25437,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,128686,25437,ZN
[Zn++],SMILES,CACTVS,3.341,128686,25437,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,128686,25437,ZN
[Zn+2],SMILES,ACDLabs,10.04,128686,25437,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,128686,25437,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128686,25437,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,128702,25439,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,128702,25439,ZN
[Zn++],SMILES,CACTVS,3.341,128702,25439,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,128702,25439,ZN
[Zn+2],SMILES,ACDLabs,10.04,128702,25439,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,128702,25439,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128702,25439,ZN
InChI=1S/Cd/q+2,InChI,InChI,1.03,128724,25440,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,128724,25440,CD
[Cd++],SMILES,CACTVS,3.341,128724,25440,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,128724,25440,CD
[Cd+2],SMILES,ACDLabs,10.04,128724,25440,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,128724,25440,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128724,25440,CD
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,128822,25446,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,128822,25446,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,128822,25446,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,128822,25446,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,128822,25446,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,128822,25446,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,128822,25446,PNS
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,128972,25455,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,128972,25455,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,128972,25455,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,128972,25455,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,128972,25455,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,128972,25455,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,128972,25455,HEM
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,128989,25456,MK8
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,128989,25456,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,128989,25456,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,128989,25456,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,128989,25456,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.03,128989,25456,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,128989,25456,MK8
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,129004,25457,MK8
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,129004,25457,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,129004,25457,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,129004,25457,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,129004,25457,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.03,129004,25457,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,129004,25457,MK8
CC=O,SMILES,CACTVS,3.341,129019,25458,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,129019,25458,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,129019,25458,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129019,25458,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,129019,25458,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,129019,25458,ACE
O=CC,SMILES,ACDLabs,10.04,129019,25458,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,129020,25458,NH2
N,SMILES,ACDLabs,10.04,129020,25458,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,129020,25458,NH2
[NH2],SMILES,CACTVS,3.341,129020,25458,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,129020,25458,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,129020,25458,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129020,25458,NH2
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,129172,25465,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129172,25465,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,129172,25465,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129172,25465,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,129172,25465,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,129172,25465,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,129172,25465,CGU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,129173,25465,NH2
N,SMILES,ACDLabs,10.04,129173,25465,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,129173,25465,NH2
[NH2],SMILES,CACTVS,3.341,129173,25465,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,129173,25465,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,129173,25465,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129173,25465,NH2
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,129275,25470,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,129275,25470,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129275,25470,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,129275,25470,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129275,25470,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,129275,25470,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,129275,25470,SEP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,129290,25471,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,129290,25471,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129290,25471,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,129290,25471,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129290,25471,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,129290,25471,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,129290,25471,SEP
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,129398,25477,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129398,25477,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,129398,25477,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,129398,25477,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,129398,25477,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,129398,25477,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,129398,25477,HEC
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,129416,25478,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,129416,25478,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129416,25478,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,129416,25478,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129416,25478,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,129416,25478,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,129416,25478,SEP
FOIXSVOLVBLSDH-UHFFFAOYSA-N,InChIKey,InChI,1.03,129487,25483,AG
InChI=1S/Ag/q+1,InChI,InChI,1.03,129487,25483,AG
[Ag+],SMILES,ACDLabs,10.04,129487,25483,AG
[Ag+],SMILES,CACTVS,3.341,129487,25483,AG
[Ag+],SMILES,OpenEye OEToolkits,1.5.0,129487,25483,AG
[Ag+],SMILES_CANONICAL,CACTVS,3.341,129487,25483,AG
[Ag+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129487,25483,AG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,129532,25485,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,129532,25485,CA
[Ca++],SMILES,CACTVS,3.341,129532,25485,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,129532,25485,CA
[Ca+2],SMILES,ACDLabs,10.04,129532,25485,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,129532,25485,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129532,25485,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,129533,25485,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,129533,25485,ZN
[Zn++],SMILES,CACTVS,3.341,129533,25485,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,129533,25485,ZN
[Zn+2],SMILES,ACDLabs,10.04,129533,25485,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,129533,25485,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129533,25485,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,129591,25488,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,129591,25488,CA
[Ca++],SMILES,CACTVS,3.341,129591,25488,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,129591,25488,CA
[Ca+2],SMILES,ACDLabs,10.04,129591,25488,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,129591,25488,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129591,25488,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,129592,25488,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,129592,25488,ZN
[Zn++],SMILES,CACTVS,3.341,129592,25488,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,129592,25488,ZN
[Zn+2],SMILES,ACDLabs,10.04,129592,25488,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,129592,25488,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129592,25488,ZN
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,129593,25488,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,129593,25488,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129593,25488,PX4
CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,CACTVS,3.341,129593,25488,PX4
CITHEXJVPOWHKC-UUWRZZSWSA-O,InChIKey,InChI,1.03,129593,25488,PX4
"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",InChI,InChI,1.03,129593,25488,PX4
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,129593,25488,PX4
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,129616,25489,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,129616,25489,CA
[Ca++],SMILES,CACTVS,3.341,129616,25489,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,129616,25489,CA
[Ca+2],SMILES,ACDLabs,10.04,129616,25489,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,129616,25489,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129616,25489,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,129617,25489,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,129617,25489,ZN
[Zn++],SMILES,CACTVS,3.341,129617,25489,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,129617,25489,ZN
[Zn+2],SMILES,ACDLabs,10.04,129617,25489,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,129617,25489,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129617,25489,ZN
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,129618,25489,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,129618,25489,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129618,25489,PX4
CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,CACTVS,3.341,129618,25489,PX4
CITHEXJVPOWHKC-UUWRZZSWSA-O,InChIKey,InChI,1.03,129618,25489,PX4
"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",InChI,InChI,1.03,129618,25489,PX4
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,129618,25489,PX4
BHYOQNUELFTYRT-DPAQBDIFSA-N,InChIKey,InChI,1.03,129619,25489,C3S
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,129619,25489,C3S
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129619,25489,C3S
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,129619,25489,C3S
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O,SMILES,CACTVS,3.341,129619,25489,C3S
"InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",InChI,InChI,1.03,129619,25489,C3S
O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C,SMILES,ACDLabs,10.04,129619,25489,C3S
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,129638,25490,GLA
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129638,25490,GLA
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",InChI,InChI,1.03,129638,25490,GLA
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,129638,25490,GLA
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,129638,25490,GLA
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,129638,25490,GLA
WQZGKKKJIJFFOK-PHYPRBDBSA-N,InChIKey,InChI,1.03,129638,25490,GLA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,129639,25490,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129639,25490,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,129639,25490,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,129639,25490,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129639,25490,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,129639,25490,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,129639,25490,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,129640,25490,NH2
N,SMILES,ACDLabs,10.04,129640,25490,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,129640,25490,NH2
[NH2],SMILES,CACTVS,3.341,129640,25490,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,129640,25490,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,129640,25490,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129640,25490,NH2
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,129658,25491,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129658,25491,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,129658,25491,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129658,25491,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,129658,25491,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,129658,25491,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,129658,25491,CGU
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,129659,25491,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129659,25491,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,129659,25491,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,129659,25491,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129659,25491,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,129659,25491,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,129659,25491,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,129660,25491,NH2
N,SMILES,ACDLabs,10.04,129660,25491,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,129660,25491,NH2
[NH2],SMILES,CACTVS,3.341,129660,25491,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,129660,25491,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,129660,25491,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129660,25491,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,129737,25495,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,129737,25495,CA
[Ca++],SMILES,CACTVS,3.341,129737,25495,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,129737,25495,CA
[Ca+2],SMILES,ACDLabs,10.04,129737,25495,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,129737,25495,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129737,25495,CA
"InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+",InChI,InChI,1.03,129886,25502,ORI
O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3,SMILES,ACDLabs,12.01,129886,25502,ORI
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13,SMILES,CACTVS,3.370,129886,25502,ORI
Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13,SMILES_CANONICAL,CACTVS,3.370,129886,25502,ORI
PURJGKXXWJKIQR-ISLYRVAYSA-N,InChIKey,InChI,1.03,129886,25502,ORI
c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,129886,25502,ORI
c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,129886,25502,ORI
InChI=1S/Zn/q+2,InChI,InChI,1.03,129903,25504,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,129903,25504,ZN
[Zn++],SMILES,CACTVS,3.341,129903,25504,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,129903,25504,ZN
[Zn+2],SMILES,ACDLabs,10.04,129903,25504,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,129903,25504,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129903,25504,ZN
,,,,129952,25506,Re1O1
HGIOOMCLOWLFTJ-MRVPVSSYSA-N,INCHI_KEY,OpenBabel,2.3.2,129953,25506,SDPhe
HGIOOMCLOWLFTJ-MRVPVSSYSA-N,INCHI_KEY,RDKit,2014.09.2,129953,25506,SDPhe
"InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m1/s1",INCHI,OpenBabel,2.3.2,129953,25506,SDPhe
"InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m1/s1",INCHI,RDKit,2014.09.2,129953,25506,SDPhe
O=C(O)C(S)Cc1ccccc1,SMILES_CANONICAL,RDKit,2014.09.2,129953,25506,SDPhe
O=C(O)[C@H](S)Cc1ccccc1,SMILES_ISOMERIC,RDKit,2014.09.2,129953,25506,SDPhe
SC(C(=O)O)Cc1ccccc1,SMILES,RDKit,2014.09.2,129953,25506,SDPhe
S[C@@H](C(=O)O)Cc1ccccc1,SMILES,OpenBabel,2.3.2,129953,25506,SDPhe
S[C@@H](C(=O)O)Cc1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,129953,25506,SDPhe
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,129954,25506,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129954,25506,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,129954,25506,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,129954,25506,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,129954,25506,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,129954,25506,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129954,25506,DTR
HGIOOMCLOWLFTJ-MRVPVSSYSA-N,INCHI_KEY,OpenBabel,2.3.2,129971,25507,SDPhe
HGIOOMCLOWLFTJ-MRVPVSSYSA-N,INCHI_KEY,RDKit,2014.09.2,129971,25507,SDPhe
"InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m1/s1",INCHI,OpenBabel,2.3.2,129971,25507,SDPhe
"InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m1/s1",INCHI,RDKit,2014.09.2,129971,25507,SDPhe
O=C(O)C(S)Cc1ccccc1,SMILES_CANONICAL,RDKit,2014.09.2,129971,25507,SDPhe
O=C(O)[C@H](S)Cc1ccccc1,SMILES_ISOMERIC,RDKit,2014.09.2,129971,25507,SDPhe
SC(C(=O)O)Cc1ccccc1,SMILES,RDKit,2014.09.2,129971,25507,SDPhe
S[C@@H](C(=O)O)Cc1ccccc1,SMILES,OpenBabel,2.3.2,129971,25507,SDPhe
S[C@@H](C(=O)O)Cc1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,129971,25507,SDPhe
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,129972,25507,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,129972,25507,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,129972,25507,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,129972,25507,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,129972,25507,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,129972,25507,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,129972,25507,DTR
InChI=1S/Zn/q+2,InChI,InChI,1.03,130008,25509,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,130008,25509,ZN
[Zn++],SMILES,CACTVS,3.341,130008,25509,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,130008,25509,ZN
[Zn+2],SMILES,ACDLabs,10.04,130008,25509,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,130008,25509,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130008,25509,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,130070,25511,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,130070,25511,CA
[Ca++],SMILES,CACTVS,3.341,130070,25511,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,130070,25511,CA
[Ca+2],SMILES,ACDLabs,10.04,130070,25511,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,130070,25511,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130070,25511,CA
CC=O,SMILES,CACTVS,3.341,130094,25512,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,130094,25512,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,130094,25512,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130094,25512,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,130094,25512,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,130094,25512,ACE
O=CC,SMILES,ACDLabs,10.04,130094,25512,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130095,25512,NH2
N,SMILES,ACDLabs,10.04,130095,25512,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130095,25512,NH2
[NH2],SMILES,CACTVS,3.341,130095,25512,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130095,25512,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130095,25512,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130095,25512,NH2
CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES,OpenEye OEToolkits,1.7.6,130116,25513,PKA
CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES_CANONICAL,CACTVS,3.385,130116,25513,PKA
CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,130116,25513,PKA
CC[CH](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl,SMILES,CACTVS,3.385,130116,25513,PKA
Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC)C,SMILES,ACDLabs,12.01,130116,25513,PKA
"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1",InChI,InChI,1.03,130116,25513,PKA
RAVIZVQZGXBOQO-CQSZACIVSA-N,InChIKey,InChI,1.03,130116,25513,PKA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,130138,25514,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,130138,25514,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130138,25514,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,130138,25514,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,130138,25514,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,130138,25514,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,130138,25514,SEP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130190,25517,NH2
N,SMILES,ACDLabs,10.04,130190,25517,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130190,25517,NH2
[NH2],SMILES,CACTVS,3.341,130190,25517,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130190,25517,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130190,25517,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130190,25517,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130228,25519,NH2
N,SMILES,ACDLabs,10.04,130228,25519,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130228,25519,NH2
[NH2],SMILES,CACTVS,3.341,130228,25519,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130228,25519,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130228,25519,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130228,25519,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130248,25520,NH2
N,SMILES,ACDLabs,10.04,130248,25520,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130248,25520,NH2
[NH2],SMILES,CACTVS,3.341,130248,25520,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130248,25520,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130248,25520,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130248,25520,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130265,25521,NH2
N,SMILES,ACDLabs,10.04,130265,25521,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130265,25521,NH2
[NH2],SMILES,CACTVS,3.341,130265,25521,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130265,25521,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130265,25521,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130265,25521,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130282,25522,NH2
N,SMILES,ACDLabs,10.04,130282,25522,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130282,25522,NH2
[NH2],SMILES,CACTVS,3.341,130282,25522,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130282,25522,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130282,25522,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130282,25522,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130299,25523,NH2
N,SMILES,ACDLabs,10.04,130299,25523,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130299,25523,NH2
[NH2],SMILES,CACTVS,3.341,130299,25523,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130299,25523,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130299,25523,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130299,25523,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130319,25524,NH2
N,SMILES,ACDLabs,10.04,130319,25524,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130319,25524,NH2
[NH2],SMILES,CACTVS,3.341,130319,25524,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130319,25524,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130319,25524,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130319,25524,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130336,25525,NH2
N,SMILES,ACDLabs,10.04,130336,25525,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130336,25525,NH2
[NH2],SMILES,CACTVS,3.341,130336,25525,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130336,25525,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130336,25525,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130336,25525,NH2
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,130360,25526,RIO
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130360,25526,RIO
"InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1",InChI,InChI,1.03,130360,25526,RIO
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,130360,25526,RIO
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH](N)[CH](O)[CH]1O,SMILES,CACTVS,3.341,130360,25526,RIO
NSKGQURZWSPSBC-VVPCINPTSA-N,InChIKey,InChI,1.03,130360,25526,RIO
O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CO,SMILES,ACDLabs,10.04,130360,25526,RIO
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,130420,25528,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,130420,25528,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130420,25528,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,130420,25528,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,130420,25528,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,130420,25528,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,130420,25528,8OG
Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6ncccc26,SMILES_CANONICAL,CACTVS,3.385,130478,25531,IQG
Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6ncccc26,SMILES,CACTVS,3.385,130478,25531,IQG
Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5C6CC(C(O6)COP(=O)(O)O)O)C(=O)N4,SMILES,OpenEye OEToolkits,1.7.6,130478,25531,IQG
Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)C(=O)N4,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,130478,25531,IQG
"InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1",InChI,InChI,1.03,130478,25531,IQG
O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O,SMILES,ACDLabs,12.01,130478,25531,IQG
UREWNNCFPTXEDO-BFHYXJOUSA-N,InChIKey,InChI,1.03,130478,25531,IQG
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,130512,25533,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,130512,25533,CA
[Ca++],SMILES,CACTVS,3.341,130512,25533,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,130512,25533,CA
[Ca+2],SMILES,ACDLabs,10.04,130512,25533,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,130512,25533,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130512,25533,CA
CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.341,130561,25536,CM7
CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(c5)C(F)(F)F,SMILES,CACTVS,3.341,130561,25536,CM7
CCc1cn2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)C(F)(F)F)O,SMILES,OpenEye OEToolkits,1.5.0,130561,25536,CM7
CCc1cn2c3c1cc(cc3[N@@](S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130561,25536,CM7
FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc4c2n(cc(c2c3)CC)CCS(=O)(=O)N4C)Cc5ccccc5,SMILES,ACDLabs,10.04,130561,25536,CM7
"InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1",InChI,InChI,1.03,130561,25536,CM7
MSHYGGHZTGSTOG-LMSSTIIKSA-N,InChIKey,InChI,1.03,130561,25536,CM7
InChI=1/H3N/h1H3,InChI,InChI,1.02b,130579,25537,NH2
N,SMILES,ACDLabs,10.04,130579,25537,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,130579,25537,NH2
[NH2],SMILES,CACTVS,3.341,130579,25537,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,130579,25537,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,130579,25537,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130579,25537,NH2
CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC,SMILES,OpenEye OEToolkits,1.7.6,130597,25538,48L
CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,130597,25538,48L
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F,SMILES_CANONICAL,CACTVS,3.385,130597,25538,48L
COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F,SMILES,CACTVS,3.385,130597,25538,48L
HYPWYUYQMBEAQR-WUFINQPMSA-N,InChIKey,InChI,1.03,130597,25538,48L
"InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/m0/s1",InChI,InChI,1.03,130597,25538,48L
N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5F)Br,SMILES,ACDLabs,12.01,130597,25538,48L
C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,130743,25546,CM5
C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130743,25546,CM5
"InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1",InChI,InChI,1.03,130743,25546,CM5
O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO,SMILES,ACDLabs,10.04,130743,25546,CM5
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,130743,25546,CM5
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,130743,25546,CM5
RVTGFZGNOSKUDA-ZNGNCRBCSA-N,InChIKey,InChI,1.03,130743,25546,CM5
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,130795,25551,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,130795,25551,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,130795,25551,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,130795,25551,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,130795,25551,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,130795,25551,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,130795,25551,HEM
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,130796,25551,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130796,25551,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,130796,25551,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,130796,25551,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,130796,25551,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,130796,25551,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,130796,25551,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,130836,25553,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,130836,25553,ZN
[Zn++],SMILES,CACTVS,3.341,130836,25553,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,130836,25553,ZN
[Zn+2],SMILES,ACDLabs,10.04,130836,25553,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,130836,25553,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,130836,25553,ZN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,130921,25558,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,130921,25558,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,130921,25558,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,130921,25558,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,130921,25558,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,130921,25558,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,130921,25558,DPR
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,131117,25569,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,131117,25569,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131117,25569,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,131117,25569,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,131117,25569,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,131117,25569,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,131117,25569,SEP
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,131205,25573,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,131205,25573,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,131205,25573,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,131205,25573,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,131205,25573,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,131205,25573,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,131205,25573,MYR
InChI=1S/Zn/q+2,InChI,InChI,1.03,131254,25575,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,131254,25575,ZN
[Zn++],SMILES,CACTVS,3.341,131254,25575,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,131254,25575,ZN
[Zn+2],SMILES,ACDLabs,10.04,131254,25575,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,131254,25575,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131254,25575,ZN
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,131353,25585,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131353,25585,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,131353,25585,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,131353,25585,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,131353,25585,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,131353,25585,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,131353,25585,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,131422,25588,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,131422,25588,CA
[Ca++],SMILES,CACTVS,3.341,131422,25588,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,131422,25588,CA
[Ca+2],SMILES,ACDLabs,10.04,131422,25588,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,131422,25588,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131422,25588,CA
CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,131423,25588,4DY
CC(C)C=CCCCCC(=O)NCc1ccc(c(c1)OC)O,SMILES,OpenEye OEToolkits,1.7.6,131423,25588,4DY
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,SMILES_CANONICAL,CACTVS,3.385,131423,25588,4DY
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,SMILES,CACTVS,3.385,131423,25588,4DY
"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",InChI,InChI,1.03,131423,25588,4DY
YKPUWZUDDOIDPM-SOFGYWHQSA-N,InChIKey,InChI,1.03,131423,25588,4DY
c1(CNC(CCCC[C@H]=CC(C)C)=O)cc(OC)c(cc1)O,SMILES,ACDLabs,12.01,131423,25588,4DY
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,131461,25591,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,131461,25591,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,131461,25591,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,131461,25591,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,131461,25591,ANI
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,131461,25591,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,131461,25591,ANI
FC(F)(F)c1ccc(N)cc1,SMILES,ACDLabs,12.01,131477,25592,ANI
"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",InChI,InChI,1.03,131477,25592,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES,CACTVS,3.370,131477,25592,ANI
Nc1ccc(cc1)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.370,131477,25592,ANI
ODGIMMLDVSWADK-UHFFFAOYSA-N,InChIKey,InChI,1.03,131477,25592,ANI
c1cc(ccc1C(F)(F)F)N,SMILES,OpenEye OEToolkits,1.7.0,131477,25592,ANI
c1cc(ccc1C(F)(F)F)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,131477,25592,ANI
C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,131527,25596,BGM
C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131527,25596,BGM
"InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,131527,25596,BGM
KUFMHNJQBUZBPA-VPENINKCSA-N,InChIKey,InChI,1.03,131527,25596,BGM
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,131527,25596,BGM
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES,CACTVS,3.341,131527,25596,BGM
O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,131527,25596,BGM
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O],SMILES,CACTVS,3.370,131629,25601,MTN
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O],SMILES_CANONICAL,CACTVS,3.370,131629,25601,MTN
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C,SMILES,OpenEye OEToolkits,1.7.2,131629,25601,MTN
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,131629,25601,MTN
"InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3",InChI,InChI,1.03,131629,25601,MTN
MXZPGYFBZHBAQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,131629,25601,MTN
ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C,SMILES,ACDLabs,12.01,131629,25601,MTN
CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,131858,25613,NVA
CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131858,25613,NVA
CCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,131858,25613,NVA
CCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,131858,25613,NVA
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,131858,25613,NVA
O=C(O)C(N)CCC,SMILES,ACDLabs,10.04,131858,25613,NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,InChI,1.03,131858,25613,NVA
"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",InChI,InChI,1.03,131859,25613,HIX
NC(C(O)=O)Cc1nnnc1,SMILES,ACDLabs,12.01,131859,25613,HIX
N[C@@H](Cc1[nH]nnc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,131859,25613,HIX
N[CH](Cc1[nH]nnc1)C(O)=O,SMILES,CACTVS,3.385,131859,25613,HIX
YCHNJQXUYMPHNB-BYPYZUCNSA-N,InChIKey,InChI,1.03,131859,25613,HIX
c1c([nH]nn1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,131859,25613,HIX
c1c([nH]nn1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,131859,25613,HIX
CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,131875,25614,NVA
CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131875,25614,NVA
CCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,131875,25614,NVA
CCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,131875,25614,NVA
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,131875,25614,NVA
O=C(O)C(N)CCC,SMILES,ACDLabs,10.04,131875,25614,NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,InChI,1.03,131875,25614,NVA
"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",InChI,InChI,1.03,131876,25614,HIX
NC(C(O)=O)Cc1nnnc1,SMILES,ACDLabs,12.01,131876,25614,HIX
N[C@@H](Cc1[nH]nnc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,131876,25614,HIX
N[CH](Cc1[nH]nnc1)C(O)=O,SMILES,CACTVS,3.385,131876,25614,HIX
YCHNJQXUYMPHNB-BYPYZUCNSA-N,InChIKey,InChI,1.03,131876,25614,HIX
c1c([nH]nn1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,131876,25614,HIX
c1c([nH]nn1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,131876,25614,HIX
CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,131892,25615,NVA
CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,131892,25615,NVA
CCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,131892,25615,NVA
CCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,131892,25615,NVA
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,131892,25615,NVA
O=C(O)C(N)CCC,SMILES,ACDLabs,10.04,131892,25615,NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,InChI,1.03,131892,25615,NVA
"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",InChI,InChI,1.03,131893,25615,HIX
NC(C(O)=O)Cc1nnnc1,SMILES,ACDLabs,12.01,131893,25615,HIX
N[C@@H](Cc1[nH]nnc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,131893,25615,HIX
N[CH](Cc1[nH]nnc1)C(O)=O,SMILES,CACTVS,3.385,131893,25615,HIX
YCHNJQXUYMPHNB-BYPYZUCNSA-N,InChIKey,InChI,1.03,131893,25615,HIX
c1c([nH]nn1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,131893,25615,HIX
c1c([nH]nn1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,131893,25615,HIX
CC=O,SMILES,CACTVS,3.341,132150,25631,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,132150,25631,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,132150,25631,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132150,25631,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,132150,25631,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,132150,25631,ACE
O=CC,SMILES,ACDLabs,10.04,132150,25631,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,132151,25631,NH2
N,SMILES,ACDLabs,10.04,132151,25631,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,132151,25631,NH2
[NH2],SMILES,CACTVS,3.341,132151,25631,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,132151,25631,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,132151,25631,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132151,25631,NH2
C1=C(C(C(C(C1N)O)O)O)CO,SMILES,OpenEye OEToolkits,1.7.6,132259,25640,HSD
C1=C([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132259,25640,HSD
"InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1",InChI,InChI,1.03,132259,25640,HSD
N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,132259,25640,HSD
N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,132259,25640,HSD
OC1C(N)C=C(C(O)C1O)CO,SMILES,ACDLabs,12.01,132259,25640,HSD
XPHOBMULWMGEBA-JWXFUTCRSA-N,InChIKey,InChI,1.03,132259,25640,HSD
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,132260,25640,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132260,25640,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,132260,25640,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,132260,25640,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,132260,25640,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,132260,25640,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,132260,25640,HEC
InChI=1S/H2O/h1H2,InChI,InChI,1.03,132261,25640,HOH
O,SMILES,ACDLabs,10.04,132261,25640,HOH
O,SMILES,CACTVS,3.341,132261,25640,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,132261,25640,HOH
O,SMILES_CANONICAL,CACTVS,3.341,132261,25640,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132261,25640,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,132261,25640,HOH
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,132500,25653,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132500,25653,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,132500,25653,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,132500,25653,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,132500,25653,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,132500,25653,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,132500,25653,PCA
InChI=1S/Mg/q+2,InChI,InChI,1.03,132542,25655,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,132542,25655,MG
[Mg++],SMILES,CACTVS,3.341,132542,25655,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,132542,25655,MG
[Mg+2],SMILES,ACDLabs,10.04,132542,25655,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,132542,25655,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132542,25655,MG
InChI=1S/H2O/h1H2,InChI,InChI,1.03,132543,25655,HOH
O,SMILES,ACDLabs,10.04,132543,25655,HOH
O,SMILES,CACTVS,3.341,132543,25655,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,132543,25655,HOH
O,SMILES_CANONICAL,CACTVS,3.341,132543,25655,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132543,25655,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,132543,25655,HOH
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,132660,25660,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,132660,25660,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,132660,25660,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,132660,25660,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,132660,25660,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,132660,25660,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,132660,25660,HEM
"InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)",InChI,InChI,1.03,132661,25660,CMF
O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5,SMILES,ACDLabs,10.04,132661,25660,CMF
OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5,SMILES,CACTVS,3.341,132661,25660,CMF
OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5,SMILES_CANONICAL,CACTVS,3.341,132661,25660,CMF
ZKEZEXYKYHYIMQ-UHFFFAOYSA-N,InChIKey,InChI,1.03,132661,25660,CMF
c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5,SMILES,OpenEye OEToolkits,1.5.0,132661,25660,CMF
c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132661,25660,CMF
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,132691,25661,AP7
Nc1[nH+]cnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,132691,25661,AP7
Nc1[nH+]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,132691,25661,AP7
O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O,SMILES,ACDLabs,12.01,132691,25661,AP7
UDMBCSSLTHHNCD-KQYNXXCUSA-O,InChIKey,InChI,1.03,132691,25661,AP7
c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.7.0,132691,25661,AP7
c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,132691,25661,AP7
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,132692,25661,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,132692,25661,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,132692,25661,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,132692,25661,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,132692,25661,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,132692,25661,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132692,25661,GTP
InChI=1S/Mg/q+2,InChI,InChI,1.03,132693,25661,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,132693,25661,MG
[Mg++],SMILES,CACTVS,3.341,132693,25661,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,132693,25661,MG
[Mg+2],SMILES,ACDLabs,10.04,132693,25661,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,132693,25661,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132693,25661,MG
"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,6-,9-/m1/s1",InChI,InChI,1.03,132896,25669,8XG
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,132896,25669,8XG
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O,SMILES,CACTVS,3.385,132896,25669,8XG
NYHBQMYGNKIUIF-FTWQFJAYSA-N,InChIKey,InChI,1.03,132896,25669,8XG
OCC1OC(C(C1O)O)n2cnc3c2N=C(NC3=O)N,SMILES,ACDLabs,12.01,132896,25669,8XG
c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,132896,25669,8XG
c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132896,25669,8XG
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,132897,25669,8XU
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132897,25669,8XU
DJJCXFVJDGTHFX-PXBUCIJWSA-N,InChIKey,InChI,1.03,132897,25669,8XU
"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1",InChI,InChI,1.03,132897,25669,8XU
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.385,132897,25669,8XU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.385,132897,25669,8XU
P(=O)(O)(O)OCC2OC(N1C=CC(NC1=O)=O)C(C2O)O,SMILES,ACDLabs,12.01,132897,25669,8XU
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m1/s1",InChI,InChI,1.03,132898,25669,8XA
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,132898,25669,8XA
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,132898,25669,8XA
P(OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(O)(O)=O,SMILES,ACDLabs,12.01,132898,25669,8XA
UDMBCSSLTHHNCD-GAWUUDPSSA-N,InChIKey,InChI,1.03,132898,25669,8XA
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.7.6,132898,25669,8XA
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132898,25669,8XA
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,132899,25669,8XC
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132899,25669,8XC
IERHLVCPSMICTF-PXBUCIJWSA-N,InChIKey,InChI,1.03,132899,25669,8XC
"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1",InChI,InChI,1.03,132899,25669,8XC
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.385,132899,25669,8XC
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O,SMILES,CACTVS,3.385,132899,25669,8XC
P(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)(O)(O)=O,SMILES,ACDLabs,12.01,132899,25669,8XC
"InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/s1",InChI,InChI,1.03,132955,25672,4E9
JKGHGBFHLIPVJU-XUVXKRRUSA-N,InChIKey,InChI,1.03,132955,25672,4E9
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.385,132955,25672,4E9
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1,SMILES,CACTVS,3.385,132955,25672,4E9
O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O,SMILES,ACDLabs,12.01,132955,25672,4E9
c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N,SMILES,OpenEye OEToolkits,1.7.6,132955,25672,4E9
c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132955,25672,4E9
CC=O,SMILES,CACTVS,3.341,132976,25673,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,132976,25673,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,132976,25673,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132976,25673,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,132976,25673,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,132976,25673,ACE
O=CC,SMILES,ACDLabs,10.04,132976,25673,ACE
CC(C)(CN)N,SMILES,OpenEye OEToolkits,1.7.6,132977,25673,4G6
CC(C)(CN)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132977,25673,4G6
CC(C)(N)CN,SMILES,ACDLabs,12.01,132977,25673,4G6
CC(C)(N)CN,SMILES,CACTVS,3.385,132977,25673,4G6
CC(C)(N)CN,SMILES_CANONICAL,CACTVS,3.385,132977,25673,4G6
"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",InChI,InChI,1.03,132977,25673,4G6
OPCJOXGBLDJWRM-UHFFFAOYSA-N,InChIKey,InChI,1.03,132977,25673,4G6
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,132978,25673,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,132978,25673,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,132978,25673,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,132978,25673,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,132978,25673,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,132978,25673,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,132978,25673,DPR
C(=O)(O)C1C(CCCC1)C(O)=O,SMILES,ACDLabs,12.01,132979,25673,4FU
C1CCC(C(C1)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,132979,25673,4FU
C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,132979,25673,4FU
"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",InChI,InChI,1.03,132979,25673,4FU
OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O,SMILES_CANONICAL,CACTVS,3.385,132979,25673,4FU
OC(=O)[CH]1CCCC[CH]1C(O)=O,SMILES,CACTVS,3.385,132979,25673,4FU
QSAWQNUELGIYBC-OLQVQODUSA-N,InChIKey,InChI,1.03,132979,25673,4FU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,132980,25673,NH2
N,SMILES,ACDLabs,10.04,132980,25673,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,132980,25673,NH2
[NH2],SMILES,CACTVS,3.341,132980,25673,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,132980,25673,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,132980,25673,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,132980,25673,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,133560,25707,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,133560,25707,ZN
[Zn++],SMILES,CACTVS,3.341,133560,25707,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,133560,25707,ZN
[Zn+2],SMILES,ACDLabs,10.04,133560,25707,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,133560,25707,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,133560,25707,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,133596,25709,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,133596,25709,ZN
[Zn++],SMILES,CACTVS,3.341,133596,25709,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,133596,25709,ZN
[Zn+2],SMILES,ACDLabs,10.04,133596,25709,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,133596,25709,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,133596,25709,ZN
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,133728,25716,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,133728,25716,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,133728,25716,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,133728,25716,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,133728,25716,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,133728,25716,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,133728,25716,PNS
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O,SMILES,OpenEye OEToolkits,1.7.6,133747,25717,4EM
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,133747,25717,4EM
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1,SMILES_CANONICAL,CACTVS,3.385,133747,25717,4EM
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1,SMILES,CACTVS,3.385,133747,25717,4EM
"InChI=1S/C16H27N4O8P/c1-16(2,10-28-29(25,26)27)13(22)15(24)19-7-5-12(21)18-8-9-20-14(23)11-4-3-6-17-11/h3-4,6,13,17,22H,5,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t13-/m0/s1",InChI,InChI,1.03,133747,25717,4EM
P(OCC(C(C(NCCC(=O)NCCNC(=O)c1cccn1)=O)O)(C)C)(O)(O)=O,SMILES,ACDLabs,12.01,133747,25717,4EM
ZAIDVOYGNFDUKJ-ZDUSSCGKSA-N,InChIKey,InChI,1.03,133747,25717,4EM
InChI=1S/Zn/q+2,InChI,InChI,1.03,133787,25719,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,133787,25719,ZN
[Zn++],SMILES,CACTVS,3.341,133787,25719,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,133787,25719,ZN
[Zn+2],SMILES,ACDLabs,10.04,133787,25719,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,133787,25719,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,133787,25719,ZN
FDWHQNINLXXWJY-XLPZGREQSA-N,InChIKey,InChI,1.03,133856,25723,4EN
"InChI=1S/C10H14N5O6P/c11-9-5-2-15(14-10(5)13-4-12-9)8-1-6(16)7(21-8)3-20-22(17,18)19/h2,4,6-8,16H,1,3H2,(H2,17,18,19)(H2,11,12,13,14)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,133856,25723,4EN
Nc1ncnc2nn(cc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.385,133856,25723,4EN
Nc1ncnc2nn(cc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.385,133856,25723,4EN
c1c2c(ncnc2nn1C3CC(C(O3)COP(=O)(O)O)O)N,SMILES,OpenEye OEToolkits,1.7.6,133856,25723,4EN
c1c2c(ncnc2nn1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,133856,25723,4EN
"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",InChI,InChI,1.03,133934,25727,HSM
NCCc1c[nH]cn1,SMILES,CACTVS,3.341,133934,25727,HSM
NCCc1c[nH]cn1,SMILES_CANONICAL,CACTVS,3.341,133934,25727,HSM
NTYJJOPFIAHURM-UHFFFAOYSA-N,InChIKey,InChI,1.03,133934,25727,HSM
c1c(nc[nH]1)CCN,SMILES,OpenEye OEToolkits,1.5.0,133934,25727,HSM
c1c(nc[nH]1)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,133934,25727,HSM
n1c(cnc1)CCN,SMILES,ACDLabs,10.04,133934,25727,HSM
InChI=1S/Zn/q+2,InChI,InChI,1.03,134056,25734,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,134056,25734,ZN
[Zn++],SMILES,CACTVS,3.341,134056,25734,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,134056,25734,ZN
[Zn+2],SMILES,ACDLabs,10.04,134056,25734,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,134056,25734,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134056,25734,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,134074,25735,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,134074,25735,ZN
[Zn++],SMILES,CACTVS,3.341,134074,25735,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,134074,25735,ZN
[Zn+2],SMILES,ACDLabs,10.04,134074,25735,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,134074,25735,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134074,25735,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,134092,25736,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,134092,25736,ZN
[Zn++],SMILES,CACTVS,3.341,134092,25736,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,134092,25736,ZN
[Zn+2],SMILES,ACDLabs,10.04,134092,25736,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,134092,25736,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134092,25736,ZN
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134109,25737,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134109,25737,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134109,25737,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,134109,25737,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,134109,25737,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,134109,25737,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,134109,25737,DVA
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,134110,25737,4FO
C(CN)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134110,25737,4FO
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1",InChI,InChI,1.03,134110,25737,4FO
NC(CCN)C(=O)O,SMILES,ACDLabs,12.01,134110,25737,4FO
NCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,134110,25737,4FO
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.385,134110,25737,4FO
OGNSCSPNOLGXSM-GSVOUGTGSA-N,InChIKey,InChI,1.03,134110,25737,4FO
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,134111,25737,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134111,25737,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,134111,25737,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,134111,25737,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134111,25737,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,134111,25737,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,134111,25737,DSN
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,134112,25737,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134112,25737,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,134112,25737,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,134112,25737,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,134112,25737,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134112,25737,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134112,25737,DTR
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134113,25737,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134113,25737,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,134113,25737,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134113,25737,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,134113,25737,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,134113,25737,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,134113,25737,DAB
AGPKZVBTJJNPAG-CRCLSJGQSA-N,InChIKey,InChI,1.03,134114,25737,28J
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,134114,25737,28J
CC[C@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,134114,25737,28J
CC[C@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134114,25737,28J
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.385,134114,25737,28J
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,134114,25737,28J
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,12.01,134114,25737,28J
InChI=1S/4O.Re/q;;;-1;,InChI,InChI,1.03,134130,25738,REO
WPWXHJFQOFOBAC-UHFFFAOYSA-N,InChIKey,InChI,1.03,134130,25738,REO
[O-][Re](=O)(=O)=O,SMILES,ACDLabs,10.04,134130,25738,REO
[O-][Re](=O)(=O)=O,SMILES,CACTVS,3.341,134130,25738,REO
[O-][Re](=O)(=O)=O,SMILES,OpenEye OEToolkits,1.5.0,134130,25738,REO
[O-][Re](=O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,134130,25738,REO
[O-][Re](=O)(=O)=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134130,25738,REO
InChI=1S/4O.Re/q;;;-1;,InChI,InChI,1.03,134148,25739,REO
WPWXHJFQOFOBAC-UHFFFAOYSA-N,InChIKey,InChI,1.03,134148,25739,REO
[O-][Re](=O)(=O)=O,SMILES,ACDLabs,10.04,134148,25739,REO
[O-][Re](=O)(=O)=O,SMILES,CACTVS,3.341,134148,25739,REO
[O-][Re](=O)(=O)=O,SMILES,OpenEye OEToolkits,1.5.0,134148,25739,REO
[O-][Re](=O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,134148,25739,REO
[O-][Re](=O)(=O)=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134148,25739,REO
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134197,25741,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134197,25741,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134197,25741,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,134197,25741,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,134197,25741,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,134197,25741,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,134197,25741,DVA
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,134198,25741,4FO
C(CN)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134198,25741,4FO
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1",InChI,InChI,1.03,134198,25741,4FO
NC(CCN)C(=O)O,SMILES,ACDLabs,12.01,134198,25741,4FO
NCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,134198,25741,4FO
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.385,134198,25741,4FO
OGNSCSPNOLGXSM-GSVOUGTGSA-N,InChIKey,InChI,1.03,134198,25741,4FO
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,134199,25741,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134199,25741,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,134199,25741,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,134199,25741,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134199,25741,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,134199,25741,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,134199,25741,DSN
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,134200,25741,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134200,25741,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,134200,25741,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,134200,25741,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,134200,25741,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134200,25741,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134200,25741,DTR
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134201,25741,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134201,25741,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,134201,25741,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,134201,25741,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,134201,25741,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,134201,25741,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,134201,25741,DAB
AGPKZVBTJJNPAG-CRCLSJGQSA-N,InChIKey,InChI,1.03,134202,25741,28J
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,134202,25741,28J
CC[C@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,134202,25741,28J
CC[C@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134202,25741,28J
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.385,134202,25741,28J
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,134202,25741,28J
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,12.01,134202,25741,28J
InChI=1S/Zn/q+2,InChI,InChI,1.03,134218,25742,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,134218,25742,ZN
[Zn++],SMILES,CACTVS,3.341,134218,25742,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,134218,25742,ZN
[Zn+2],SMILES,ACDLabs,10.04,134218,25742,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,134218,25742,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134218,25742,ZN
CCCCC=O,SMILES,CACTVS,3.341,134320,25749,PTL
CCCCC=O,SMILES,OpenEye OEToolkits,1.5.0,134320,25749,PTL
CCCCC=O,SMILES_CANONICAL,CACTVS,3.341,134320,25749,PTL
CCCCC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134320,25749,PTL
HGBOYTHUEUWSSQ-UHFFFAOYSA-N,InChIKey,InChI,1.03,134320,25749,PTL
"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3",InChI,InChI,1.03,134320,25749,PTL
O=CCCCC,SMILES,ACDLabs,10.04,134320,25749,PTL
InChI=1S/Lu/q+3,InChI,InChI,1.03,134380,25752,LU
PSDMOPINLDTFSZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,134380,25752,LU
[Lu+3],SMILES,ACDLabs,10.04,134380,25752,LU
[Lu+3],SMILES,CACTVS,3.341,134380,25752,LU
[Lu+3],SMILES,OpenEye OEToolkits,1.5.0,134380,25752,LU
[Lu+3],SMILES_CANONICAL,CACTVS,3.341,134380,25752,LU
[Lu+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134380,25752,LU
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,134480,25757,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,134480,25757,CA
[Ca++],SMILES,CACTVS,3.341,134480,25757,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,134480,25757,CA
[Ca+2],SMILES,ACDLabs,10.04,134480,25757,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,134480,25757,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134480,25757,CA
BVOBPNSQIRMLCA-CRCLSJGQSA-N,InChIKey,InChI,1.03,134512,25759,DN
C1COC(C1O)COP(=O)(O)O,SMILES,OpenEye OEToolkits,1.7.0,134512,25759,DN
C1CO[C@@H]([C@H]1O)COP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,134512,25759,DN
"InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,134512,25759,DN
O=P(OCC1OCCC1O)(O)O,SMILES,ACDLabs,12.01,134512,25759,DN
O[C@H]1CCO[C@@H]1CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.370,134512,25759,DN
O[CH]1CCO[CH]1CO[P](O)(O)=O,SMILES,CACTVS,3.370,134512,25759,DN
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",InChI,InChI,1.03,134513,25759,QUE
O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O,SMILES,ACDLabs,10.04,134513,25759,QUE
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,SMILES,CACTVS,3.341,134513,25759,QUE
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,SMILES_CANONICAL,CACTVS,3.341,134513,25759,QUE
REFJWTPEDVJJIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,134513,25759,QUE
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,134513,25759,QUE
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134513,25759,QUE
CC=O,SMILES,CACTVS,3.341,134597,25764,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,134597,25764,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,134597,25764,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134597,25764,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,134597,25764,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,134597,25764,ACE
O=CC,SMILES,ACDLabs,10.04,134597,25764,ACE
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,134598,25764,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,134598,25764,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,134598,25764,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,134598,25764,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,134598,25764,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,134598,25764,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,134598,25764,DPR
CC(C)(CN)N,SMILES,OpenEye OEToolkits,1.7.6,134599,25764,4G6
CC(C)(CN)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134599,25764,4G6
CC(C)(N)CN,SMILES,ACDLabs,12.01,134599,25764,4G6
CC(C)(N)CN,SMILES,CACTVS,3.385,134599,25764,4G6
CC(C)(N)CN,SMILES_CANONICAL,CACTVS,3.385,134599,25764,4G6
"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",InChI,InChI,1.03,134599,25764,4G6
OPCJOXGBLDJWRM-UHFFFAOYSA-N,InChIKey,InChI,1.03,134599,25764,4G6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,134614,25765,NH2
N,SMILES,ACDLabs,10.04,134614,25765,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,134614,25765,NH2
[NH2],SMILES,CACTVS,3.341,134614,25765,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,134614,25765,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,134614,25765,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134614,25765,NH2
C(=O)(O)C1C(CCCC1)C(O)=O,SMILES,ACDLabs,12.01,134615,25765,4FU
C1CCC(C(C1)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,134615,25765,4FU
C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134615,25765,4FU
"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",InChI,InChI,1.03,134615,25765,4FU
OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O,SMILES_CANONICAL,CACTVS,3.385,134615,25765,4FU
OC(=O)[CH]1CCCC[CH]1C(O)=O,SMILES,CACTVS,3.385,134615,25765,4FU
QSAWQNUELGIYBC-OLQVQODUSA-N,InChIKey,InChI,1.03,134615,25765,4FU
InChI=1S/Zn/q+2,InChI,InChI,1.03,134632,25766,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,134632,25766,ZN
[Zn++],SMILES,CACTVS,3.341,134632,25766,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,134632,25766,ZN
[Zn+2],SMILES,ACDLabs,10.04,134632,25766,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,134632,25766,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134632,25766,ZN
InChI=1S/H2O/h1H2,InChI,InChI,1.03,134633,25766,HOH
O,SMILES,ACDLabs,10.04,134633,25766,HOH
O,SMILES,CACTVS,3.341,134633,25766,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,134633,25766,HOH
O,SMILES_CANONICAL,CACTVS,3.341,134633,25766,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134633,25766,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,134633,25766,HOH
"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,134832,25777,ADN
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,134832,25777,ADN
Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O,SMILES,CACTVS,3.341,134832,25777,ADN
OIRDTQYFTABQOQ-KQYNXXCUSA-N,InChIKey,InChI,1.03,134832,25777,ADN
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,134832,25777,ADN
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,134832,25777,ADN
n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N,SMILES,ACDLabs,10.04,134832,25777,ADN
CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.7.6,134996,25786,4HH
CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,134996,25786,4HH
CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.385,134996,25786,4HH
CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.385,134996,25786,4HH
"InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1",InChI,InChI,1.03,134996,25786,4HH
JVRAFVIBQUUZKZ-ONGXEEELSA-N,InChIKey,InChI,1.03,134996,25786,4HH
O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=O)NCCS)O)C,SMILES,ACDLabs,12.01,134996,25786,4HH
BMLYEIIYGCXYAM-YOEHRIQHSA-N,InChIKey,InChI,1.03,135015,25787,4HJ
CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O,SMILES,OpenEye OEToolkits,1.7.6,135015,25787,4HJ
CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,135015,25787,4HJ
CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O,SMILES_CANONICAL,CACTVS,3.385,135015,25787,4HJ
CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O,SMILES,CACTVS,3.385,135015,25787,4HJ
"InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1",InChI,InChI,1.03,135015,25787,4HJ
NC(COP(O)(OCC(C)(C)C(C(NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=O)O,SMILES,ACDLabs,12.01,135015,25787,4HJ
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,135202,25797,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,135202,25797,CA
[Ca++],SMILES,CACTVS,3.341,135202,25797,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,135202,25797,CA
[Ca+2],SMILES,ACDLabs,10.04,135202,25797,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,135202,25797,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135202,25797,CA
C(CN)CO,SMILES,OpenEye OEToolkits,1.7.6,135247,25799,0D8
C(CN)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,135247,25799,0D8
"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",InChI,InChI,1.03,135247,25799,0D8
NCCCO,SMILES,CACTVS,3.370,135247,25799,0D8
NCCCO,SMILES_CANONICAL,CACTVS,3.370,135247,25799,0D8
OCCCN,SMILES,ACDLabs,12.01,135247,25799,0D8
WUGQZFFCHPXWKQ-UHFFFAOYSA-N,InChIKey,InChI,1.03,135247,25799,0D8
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,135248,25799,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,135248,25799,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,135248,25799,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,135248,25799,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,135248,25799,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,135248,25799,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,135248,25799,NAG
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,135249,25799,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,135249,25799,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135249,25799,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,135249,25799,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,135249,25799,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,135249,25799,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,135249,25799,FUC
C(C1C(C(C(C(O1)O)O)O)O)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.0,135250,25799,G6S
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,135250,25799,G6S
"InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,135250,25799,G6S
O=S(=O)(O)OCC1OC(O)C(O)C(O)C1O,SMILES,ACDLabs,12.01,135250,25799,G6S
OKUVUONOJCDUJY-FPRJBGLDSA-N,InChIKey,InChI,1.03,135250,25799,G6S
O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,135250,25799,G6S
O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,135250,25799,G6S
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,135251,25799,SIA
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,135251,25799,SIA
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135251,25799,SIA
CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O,SMILES,CACTVS,3.341,135251,25799,SIA
"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1",InChI,InChI,1.03,135251,25799,SIA
O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1,SMILES,ACDLabs,10.04,135251,25799,SIA
SQVRNKJHWKZAKO-YRMXFSIDSA-N,InChIKey,InChI,1.03,135251,25799,SIA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,135491,25810,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,135491,25810,CA
[Ca++],SMILES,CACTVS,3.341,135491,25810,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,135491,25810,CA
[Ca+2],SMILES,ACDLabs,10.04,135491,25810,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,135491,25810,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135491,25810,CA
"InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1",InChI,InChI,1.03,135492,25810,4J4
NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F,SMILES,ACDLabs,12.01,135492,25810,4J4
N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,135492,25810,4J4
N[CH](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O,SMILES,CACTVS,3.385,135492,25810,4J4
OVDOQIXQRGSAFH-INIZCTEOSA-N,InChIKey,InChI,1.03,135492,25810,4J4
c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F)F,SMILES,OpenEye OEToolkits,1.7.6,135492,25810,4J4
c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c2ccc(cc2F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,135492,25810,4J4
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,135539,25813,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135539,25813,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,135539,25813,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,135539,25813,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,135539,25813,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,135539,25813,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,135539,25813,NLE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,135540,25813,NH2
N,SMILES,ACDLabs,10.04,135540,25813,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,135540,25813,NH2
[NH2],SMILES,CACTVS,3.341,135540,25813,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,135540,25813,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,135540,25813,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135540,25813,NH2
CC=O,SMILES,CACTVS,3.341,135541,25813,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,135541,25813,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,135541,25813,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135541,25813,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,135541,25813,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,135541,25813,ACE
O=CC,SMILES,ACDLabs,10.04,135541,25813,ACE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,135556,25814,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135556,25814,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,135556,25814,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,135556,25814,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,135556,25814,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,135556,25814,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,135556,25814,NLE
"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1",InChI,InChI,1.03,135557,25814,4J2
JPZXHKDZASGCLU-GFCCVEGCSA-N,InChIKey,InChI,1.03,135557,25814,4J2
NC(Cc1ccc2ccccc2c1)C(=O)O,SMILES,ACDLabs,12.01,135557,25814,4J2
N[C@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,135557,25814,4J2
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.385,135557,25814,4J2
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,135557,25814,4J2
c1ccc2cc(ccc2c1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,135557,25814,4J2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,135558,25814,NH2
N,SMILES,ACDLabs,10.04,135558,25814,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,135558,25814,NH2
[NH2],SMILES,CACTVS,3.341,135558,25814,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,135558,25814,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,135558,25814,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135558,25814,NH2
CC=O,SMILES,CACTVS,3.341,135559,25814,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,135559,25814,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,135559,25814,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135559,25814,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,135559,25814,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,135559,25814,ACE
O=CC,SMILES,ACDLabs,10.04,135559,25814,ACE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,135631,25820,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135631,25820,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,135631,25820,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,135631,25820,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,135631,25820,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,135631,25820,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,135631,25820,NLE
"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1",InChI,InChI,1.03,135632,25820,4J2
JPZXHKDZASGCLU-GFCCVEGCSA-N,InChIKey,InChI,1.03,135632,25820,4J2
NC(Cc1ccc2ccccc2c1)C(=O)O,SMILES,ACDLabs,12.01,135632,25820,4J2
N[C@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,135632,25820,4J2
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.385,135632,25820,4J2
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,135632,25820,4J2
c1ccc2cc(ccc2c1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,135632,25820,4J2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,135633,25820,NH2
N,SMILES,ACDLabs,10.04,135633,25820,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,135633,25820,NH2
[NH2],SMILES,CACTVS,3.341,135633,25820,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,135633,25820,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,135633,25820,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135633,25820,NH2
CC=O,SMILES,CACTVS,3.341,135634,25820,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,135634,25820,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,135634,25820,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135634,25820,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,135634,25820,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,135634,25820,ACE
O=CC,SMILES,ACDLabs,10.04,135634,25820,ACE
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.5.0,135972,25840,CFL
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,135972,25840,CFL
"InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1",InChI,InChI,1.03,135972,25840,CFL
KTAATIGPZHTGOP-PXBUCIJWSA-N,InChIKey,InChI,1.03,135972,25840,CFL
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F,SMILES_CANONICAL,CACTVS,3.341,135972,25840,CFL
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F,SMILES,CACTVS,3.341,135972,25840,CFL
O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(O)O,SMILES,ACDLabs,10.04,135972,25840,CFL
C(C(C)F)(O)=O,SMILES,ACDLabs,12.01,136011,25845,4LT
CC(C(=O)O)F,SMILES,OpenEye OEToolkits,1.7.6,136011,25845,4LT
C[C@@H](F)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,136011,25845,4LT
C[C@H](C(=O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,136011,25845,4LT
C[CH](F)C(O)=O,SMILES,CACTVS,3.385,136011,25845,4LT
"InChI=1S/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,136011,25845,4LT
ZVZPFTCEXIGSHM-UWTATZPHSA-N,InChIKey,InChI,1.03,136011,25845,4LT
InChI=1/H3N/h1H3,InChI,InChI,1.02b,136030,25846,NH2
N,SMILES,ACDLabs,10.04,136030,25846,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,136030,25846,NH2
[NH2],SMILES,CACTVS,3.341,136030,25846,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,136030,25846,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,136030,25846,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136030,25846,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,136048,25847,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136048,25847,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,136048,25847,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,136048,25847,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,136048,25847,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,136048,25847,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,136048,25847,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,136129,25851,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136129,25851,ZN
[Zn++],SMILES,CACTVS,3.341,136129,25851,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136129,25851,ZN
[Zn+2],SMILES,ACDLabs,10.04,136129,25851,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136129,25851,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136129,25851,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,136276,25859,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136276,25859,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,136276,25859,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,136276,25859,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,136276,25859,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,136276,25859,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,136276,25859,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,136277,25859,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136277,25859,ZN
[Zn++],SMILES,CACTVS,3.341,136277,25859,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136277,25859,ZN
[Zn+2],SMILES,ACDLabs,10.04,136277,25859,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136277,25859,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136277,25859,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,136278,25859,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,136278,25859,CA
[Ca++],SMILES,CACTVS,3.341,136278,25859,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,136278,25859,CA
[Ca+2],SMILES,ACDLabs,10.04,136278,25859,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,136278,25859,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136278,25859,CA
InChI=1S/H2O/h1H2,InChI,InChI,1.03,136279,25859,HOH
O,SMILES,ACDLabs,10.04,136279,25859,HOH
O,SMILES,CACTVS,3.341,136279,25859,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,136279,25859,HOH
O,SMILES_CANONICAL,CACTVS,3.341,136279,25859,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136279,25859,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,136279,25859,HOH
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,136302,25860,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,136302,25860,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,136302,25860,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,136302,25860,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,136302,25860,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136302,25860,NDP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES,CACTVS,3.341,136303,25860,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,136303,25860,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES,OpenEye OEToolkits,1.5.0,136303,25860,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136303,25860,TOP
IEDVJHCEMCRBQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,136303,25860,TOP
"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",InChI,InChI,1.03,136303,25860,TOP
n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2,SMILES,ACDLabs,10.04,136303,25860,TOP
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,136322,25861,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,136322,25861,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,136322,25861,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,136322,25861,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,136322,25861,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136322,25861,NDP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,136376,25865,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,136376,25865,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136376,25865,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,136376,25865,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,136376,25865,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,136376,25865,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,136376,25865,SEP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,136479,25870,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,136479,25870,CA
[Ca++],SMILES,CACTVS,3.341,136479,25870,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,136479,25870,CA
[Ca+2],SMILES,ACDLabs,10.04,136479,25870,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,136479,25870,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136479,25870,CA
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,136547,25874,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,136547,25874,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,136547,25874,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,136547,25874,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,136547,25874,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,136547,25874,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,136547,25874,HEM
InChI=1S/Zn/q+2,InChI,InChI,1.03,136650,25881,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136650,25881,ZN
[Zn++],SMILES,CACTVS,3.341,136650,25881,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136650,25881,ZN
[Zn+2],SMILES,ACDLabs,10.04,136650,25881,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136650,25881,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136650,25881,ZN
CCC1(C(C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2C1OC5CC(C(C(O5)C)N(C)C)O)NN)O)O)C6C(=O)C7=C8C(C(=C7C(C6(CC)OC9CC(C(C(O9)C)O)OC)OC1CC(C(C(O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)OC1CC(C(C(O1)C)O)OC,SMILES,OpenEye OEToolkits,1.7.6,136669,25882,4JF
CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H](O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C(O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C[C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)NN)NN,SMILES_CANONICAL,CACTVS,3.385,136669,25882,4JF
CC[C@@]1([C@H](C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2[C@H]1O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)N(C)C)O)NN)O)O)[C@H]6C(=O)C7=C8C(C(=C7[C@H]([C@@]6(CC)O[C@H]9C[C@@H]([C@H]([C@@H](O9)C)O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,136669,25882,4JF
CC[C]1(O[CH]2C[CH](OC)[CH](O)[CH](C)O2)[CH](O[CH]3C[CH](O)[CH]([CH](C)O3)N(C)C)[CH]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[CH]1[CH]7C(=O)C8=C9[CH](C(=O)C%10=C(O)CC=C(O)[CH]%10C9=O)C(=C8[CH](O[CH]%11C[CH](O)[CH]([CH](C)O%11)N(C)C)[C]7(CC)O[CH]%12C[CH](OC)[CH](O)[CH](C)O%12)NN)NN,SMILES,CACTVS,3.385,136669,25882,4JF
"InChI=1S/C68H90N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-17,23-26,31-38,40,48-49,51-52,55-58,65-66,71-72,75-82H,13-14,18-22,69-70H2,1-12H3/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37-,38-,40-,48+,49-,51-,52-,55-,56-,57-,58-,65+,66+,67-,68-/m0/s1",InChI,InChI,1.03,136669,25882,4JF
TTYVEDUKUXXBDV-HRGUNLHYSA-N,InChIKey,InChI,1.03,136669,25882,4JF
c2c(c1C(C=%12C(C(c1c(c2)O)=O)=C4C(C(OC3OC(C(C(C3)O)N(C)C)C)C(C(C4=O)C5C(=O)C=8C(C(C5(CC)OC6CC(OC)C(C(C)O6)O)OC7CC(C(C(O7)C)N(C)C)O)=C(C9C=8C(=O)C%10C(=CCC(=C%10C9=O)O)O)NN)(CC)OC%11OC(C)C(C(C%11)OC)O)C=%12NN)=O)O,SMILES,ACDLabs,12.01,136669,25882,4JF
InChI=1S/Zn/q+2,InChI,InChI,1.03,136765,25888,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136765,25888,ZN
[Zn++],SMILES,CACTVS,3.341,136765,25888,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136765,25888,ZN
[Zn+2],SMILES,ACDLabs,10.04,136765,25888,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136765,25888,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136765,25888,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,136856,25891,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136856,25891,ZN
[Zn++],SMILES,CACTVS,3.341,136856,25891,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136856,25891,ZN
[Zn+2],SMILES,ACDLabs,10.04,136856,25891,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136856,25891,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136856,25891,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,136881,25892,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136881,25892,ZN
[Zn++],SMILES,CACTVS,3.341,136881,25892,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136881,25892,ZN
[Zn+2],SMILES,ACDLabs,10.04,136881,25892,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136881,25892,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136881,25892,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,136906,25893,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136906,25893,ZN
[Zn++],SMILES,CACTVS,3.341,136906,25893,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136906,25893,ZN
[Zn+2],SMILES,ACDLabs,10.04,136906,25893,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136906,25893,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136906,25893,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,136931,25894,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,136931,25894,ZN
[Zn++],SMILES,CACTVS,3.341,136931,25894,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,136931,25894,ZN
[Zn+2],SMILES,ACDLabs,10.04,136931,25894,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,136931,25894,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,136931,25894,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,137009,25898,NH2
N,SMILES,ACDLabs,10.04,137009,25898,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,137009,25898,NH2
[NH2],SMILES,CACTVS,3.341,137009,25898,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,137009,25898,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,137009,25898,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137009,25898,NH2
CC=O,SMILES,CACTVS,3.341,137087,25901,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,137087,25901,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,137087,25901,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137087,25901,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,137087,25901,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,137087,25901,ACE
O=CC,SMILES,ACDLabs,10.04,137087,25901,ACE
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,137088,25901,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,137088,25901,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137088,25901,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,137088,25901,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,137088,25901,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,137088,25901,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,137088,25901,SEP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,137089,25901,NH2
N,SMILES,ACDLabs,10.04,137089,25901,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,137089,25901,NH2
[NH2],SMILES,CACTVS,3.341,137089,25901,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,137089,25901,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,137089,25901,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137089,25901,NH2
CC1C(C(C(C(O1)OCC(COP(=O)(O)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,137128,25903,4JA
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,137128,25903,4JA
C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,137128,25903,4JA
C[CH]1O[CH](OC[CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.385,137128,25903,4JA
"InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1",InChI,InChI,1.03,137128,25903,4JA
MDUJBTMCZXACIH-LTUMISQWSA-N,InChIKey,InChI,1.03,137128,25903,4JA
P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O,SMILES,ACDLabs,12.01,137128,25903,4JA
CC1C(C(C(C(O1)OCC(COP(=O)(O)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,137176,25906,4JA
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,137176,25906,4JA
C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,137176,25906,4JA
C[CH]1O[CH](OC[CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.385,137176,25906,4JA
"InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1",InChI,InChI,1.03,137176,25906,4JA
MDUJBTMCZXACIH-LTUMISQWSA-N,InChIKey,InChI,1.03,137176,25906,4JA
P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O,SMILES,ACDLabs,12.01,137176,25906,4JA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,137193,25907,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137193,25907,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,137193,25907,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,137193,25907,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,137193,25907,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,137193,25907,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,137193,25907,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,137216,25908,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137216,25908,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,137216,25908,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,137216,25908,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,137216,25908,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,137216,25908,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,137216,25908,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,137320,25913,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,137320,25913,ZN
[Zn++],SMILES,CACTVS,3.341,137320,25913,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,137320,25913,ZN
[Zn+2],SMILES,ACDLabs,10.04,137320,25913,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,137320,25913,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137320,25913,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,137343,25914,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,137343,25914,ZN
[Zn++],SMILES,CACTVS,3.341,137343,25914,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,137343,25914,ZN
[Zn+2],SMILES,ACDLabs,10.04,137343,25914,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,137343,25914,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137343,25914,ZN
"InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+",InChI,InChI,1.03,137368,25915,AZW
OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2,SMILES,CACTVS,3.385,137368,25915,AZW
OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2,SMILES_CANONICAL,CACTVS,3.385,137368,25915,AZW
P(O)(OCc1ccc(cc1)\N=N\c2ccc(cc2)CO)(O)=O,SMILES,ACDLabs,12.01,137368,25915,AZW
VKJQDDQQGBKCEZ-FOCLMDBBSA-N,InChIKey,InChI,1.03,137368,25915,AZW
c1cc(ccc1CO)/N=N/c2ccc(cc2)COP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,137368,25915,AZW
c1cc(ccc1CO)N=Nc2ccc(cc2)COP(=O)(O)O,SMILES,OpenEye OEToolkits,1.7.6,137368,25915,AZW
InChI=1S/K/q+1,InChI,InChI,1.03,137369,25915,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,137369,25915,K
[K+],SMILES,ACDLabs,10.04,137369,25915,K
[K+],SMILES,CACTVS,3.341,137369,25915,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,137369,25915,K
[K+],SMILES_CANONICAL,CACTVS,3.341,137369,25915,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137369,25915,K
CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.7.6,137616,25928,LCT
CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,137616,25928,LCT
CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O,SMILES,CACTVS,3.385,137616,25928,LCT
CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.385,137616,25928,LCT
"InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)",InChI,InChI,1.03,137616,25928,LCT
KTJUGKNFZGGFIC-UHFFFAOYSA-N,InChIKey,InChI,1.03,137616,25928,LCT
O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C,SMILES,ACDLabs,12.01,137616,25928,LCT
InChI=1S/Zn/q+2,InChI,InChI,1.03,137698,25933,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,137698,25933,ZN
[Zn++],SMILES,CACTVS,3.341,137698,25933,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,137698,25933,ZN
[Zn+2],SMILES,ACDLabs,10.04,137698,25933,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,137698,25933,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137698,25933,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,137719,25934,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,137719,25934,ZN
[Zn++],SMILES,CACTVS,3.341,137719,25934,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,137719,25934,ZN
[Zn+2],SMILES,ACDLabs,10.04,137719,25934,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,137719,25934,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137719,25934,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,137904,25948,NH2
N,SMILES,ACDLabs,10.04,137904,25948,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,137904,25948,NH2
[NH2],SMILES,CACTVS,3.341,137904,25948,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,137904,25948,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,137904,25948,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137904,25948,NH2
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,137942,25950,BMA
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137942,25950,BMA
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1",InChI,InChI,1.03,137942,25950,BMA
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,137942,25950,BMA
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,137942,25950,BMA
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,137942,25950,BMA
WQZGKKKJIJFFOK-RWOPYEJCSA-N,InChIKey,InChI,1.03,137942,25950,BMA
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,137960,25951,FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,137960,25951,FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137960,25951,FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,137960,25951,FUC
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",InChI,InChI,1.03,137960,25951,FUC
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,137960,25951,FUC
SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,InChI,1.03,137960,25951,FUC
InChI=1S/Zn/q+2,InChI,InChI,1.03,137995,25953,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,137995,25953,ZN
[Zn++],SMILES,CACTVS,3.341,137995,25953,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,137995,25953,ZN
[Zn+2],SMILES,ACDLabs,10.04,137995,25953,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,137995,25953,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137995,25953,ZN
"InChI=1S/C20H20BrN5O3S/c21-12-2-1-3-13(8-12)26-19-15-9-14(4-5-17(15)23-11-24-19)25-18(27)6-7-30-10-16(22)20(28)29/h1-5,8-9,11,16H,6-7,10,22H2,(H,25,27)(H,28,29)(H,23,24,26)/t16-/m0/s1",InChI,InChI,1.03,137996,25953,CY2
N[C@@H](CSCCC(=O)Nc1ccc2NC=NC(=Nc3cccc(Br)c3)c2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,137996,25953,CY2
N[CH](CSCCC(=O)Nc1ccc2NC=NC(=Nc3cccc(Br)c3)c2c1)C(O)=O,SMILES,CACTVS,3.341,137996,25953,CY2
O=C(O)C(N)CSCCC(=O)Nc3ccc1c(C(/N=CN1)=N/c2cccc(Br)c2)c3,SMILES,ACDLabs,10.04,137996,25953,CY2
PICKASYDBVRMNM-INIZCTEOSA-N,InChIKey,InChI,1.03,137996,25953,CY2
c1cc(cc(c1)Br)/N=C\2/c3cc(ccc3NC=N2)NC(=O)CCSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137996,25953,CY2
c1cc(cc(c1)Br)N=C2c3cc(ccc3NC=N2)NC(=O)CCSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,137996,25953,CY2
GHNIEXOPSISMGX-XVNBXDOJSA-N,InChIKey,InChI,1.03,137997,25953,HE1
"InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+",InChI,InChI,1.03,137997,25953,HE1
O=P(O)(O)/C=C/CCSc1ccccc1O,SMILES,ACDLabs,10.04,137997,25953,HE1
Oc1ccccc1SCC/C=C/[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,137997,25953,HE1
Oc1ccccc1SCCC=C[P](O)(O)=O,SMILES,CACTVS,3.341,137997,25953,HE1
c1ccc(c(c1)O)SCCC=CP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,137997,25953,HE1
c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,137997,25953,HE1
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3,SMILES_CANONICAL,CACTVS,3.370,137998,25953,HIE
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3,SMILES,CACTVS,3.370,137998,25953,HIE
CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C,SMILES,OpenEye OEToolkits,1.7.0,137998,25953,HIE
CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,137998,25953,HIE
FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)c(NC3CCC(O)CC3)c4,SMILES,ACDLabs,12.01,137998,25953,HIE
"InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14+",InChI,InChI,1.03,137998,25953,HIE
ZFVRYNYOPQZKDG-XBXGTLAGSA-N,InChIKey,InChI,1.03,137998,25953,HIE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,138020,25954,NH2
N,SMILES,ACDLabs,10.04,138020,25954,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,138020,25954,NH2
[NH2],SMILES,CACTVS,3.341,138020,25954,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,138020,25954,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,138020,25954,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138020,25954,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,138036,25955,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,138036,25955,ZN
[Zn++],SMILES,CACTVS,3.341,138036,25955,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,138036,25955,ZN
[Zn+2],SMILES,ACDLabs,10.04,138036,25955,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,138036,25955,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138036,25955,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,138237,25967,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,138237,25967,ZN
[Zn++],SMILES,CACTVS,3.341,138237,25967,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,138237,25967,ZN
[Zn+2],SMILES,ACDLabs,10.04,138237,25967,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,138237,25967,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138237,25967,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,138300,25971,NH2
N,SMILES,ACDLabs,10.04,138300,25971,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,138300,25971,NH2
[NH2],SMILES,CACTVS,3.341,138300,25971,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,138300,25971,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,138300,25971,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138300,25971,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,138348,25974,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,138348,25974,CA
[Ca++],SMILES,CACTVS,3.341,138348,25974,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,138348,25974,CA
[Ca+2],SMILES,ACDLabs,10.04,138348,25974,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,138348,25974,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138348,25974,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,138428,25982,NH2
N,SMILES,ACDLabs,10.04,138428,25982,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,138428,25982,NH2
[NH2],SMILES,CACTVS,3.341,138428,25982,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,138428,25982,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,138428,25982,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138428,25982,NH2
C(=O)(O)C1C(CCCC1)C(O)=O,SMILES,ACDLabs,12.01,138429,25982,4FU
C1CCC(C(C1)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,138429,25982,4FU
C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,138429,25982,4FU
"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",InChI,InChI,1.03,138429,25982,4FU
OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O,SMILES_CANONICAL,CACTVS,3.385,138429,25982,4FU
OC(=O)[CH]1CCCC[CH]1C(O)=O,SMILES,CACTVS,3.385,138429,25982,4FU
QSAWQNUELGIYBC-OLQVQODUSA-N,InChIKey,InChI,1.03,138429,25982,4FU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,138430,25982,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,138430,25982,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138430,25982,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,138430,25982,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,138430,25982,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,138430,25982,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,138430,25982,DAL
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,138431,25982,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,138431,25982,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,138431,25982,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,138431,25982,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,138431,25982,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,138431,25982,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,138431,25982,DPR
CC(C)(CN)N,SMILES,OpenEye OEToolkits,1.7.6,138432,25982,4G6
CC(C)(CN)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,138432,25982,4G6
CC(C)(N)CN,SMILES,ACDLabs,12.01,138432,25982,4G6
CC(C)(N)CN,SMILES,CACTVS,3.385,138432,25982,4G6
CC(C)(N)CN,SMILES_CANONICAL,CACTVS,3.385,138432,25982,4G6
"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",InChI,InChI,1.03,138432,25982,4G6
OPCJOXGBLDJWRM-UHFFFAOYSA-N,InChIKey,InChI,1.03,138432,25982,4G6
CC=O,SMILES,CACTVS,3.341,138433,25982,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,138433,25982,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,138433,25982,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138433,25982,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,138433,25982,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,138433,25982,ACE
O=CC,SMILES,ACDLabs,10.04,138433,25982,ACE
CCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,138471,25984,PAM
CCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,138471,25984,PAM
CCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138471,25984,PAM
CCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,138471,25984,PAM
"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",InChI,InChI,1.03,138471,25984,PAM
O=C(O)CCCCCCC\C=C/CCCCCC,SMILES,ACDLabs,10.04,138471,25984,PAM
SECPZKHBENQXJG-FPLPWBNLSA-N,InChIKey,InChI,1.03,138471,25984,PAM
InChI=1S/Zn/q+2,InChI,InChI,1.03,138553,25988,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,138553,25988,ZN
[Zn++],SMILES,CACTVS,3.341,138553,25988,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,138553,25988,ZN
[Zn+2],SMILES,ACDLabs,10.04,138553,25988,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,138553,25988,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138553,25988,ZN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,138990,26005,ALL
C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,138990,26005,ALL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",InChI,InChI,1.03,138990,26005,ALL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,138990,26005,ALL
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,138990,26005,ALL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,138990,26005,ALL
WQZGKKKJIJFFOK-QZABAPFNSA-N,InChIKey,InChI,1.03,138990,26005,ALL
[Zn++],SMILES_CANONICAL,CACTVS,3.341,140027,26069,ZN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,139006,26006,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,139006,26006,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,139006,26006,GAL
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,139006,26006,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,139006,26006,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,139006,26006,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,139006,26006,GAL
C1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,139022,26007,XYP
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,139022,26007,XYP
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1",InChI,InChI,1.03,139022,26007,XYP
OC1C(O)COC(O)C1O,SMILES,ACDLabs,10.04,139022,26007,XYP
O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,139022,26007,XYP
O[CH]1CO[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,139022,26007,XYP
SRBFZHDQGSBBOR-KKQCNMDGSA-N,InChIKey,InChI,1.03,139022,26007,XYP
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,139038,26008,4N2
C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,139038,26008,4N2
C1(OC(C(C(C1O)O)O)CO)O,SMILES,ACDLabs,12.01,139038,26008,4N2
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1",InChI,InChI,1.03,139038,26008,4N2
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,139038,26008,4N2
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.385,139038,26008,4N2
WQZGKKKJIJFFOK-ZSNZIGRDSA-N,InChIKey,InChI,1.03,139038,26008,4N2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,139132,26016,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,139132,26016,CA
[Ca++],SMILES,CACTVS,3.341,139132,26016,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,139132,26016,CA
[Ca+2],SMILES,ACDLabs,10.04,139132,26016,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,139132,26016,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,139132,26016,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,139289,26028,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,139289,26028,ZN
[Zn++],SMILES,CACTVS,3.341,139289,26028,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,139289,26028,ZN
[Zn+2],SMILES,ACDLabs,10.04,139289,26028,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,139289,26028,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,139289,26028,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,139326,26030,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,139326,26030,ZN
[Zn++],SMILES,CACTVS,3.341,139326,26030,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,139326,26030,ZN
[Zn+2],SMILES,ACDLabs,10.04,139326,26030,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,139326,26030,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,139326,26030,ZN
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,139645,26047,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,139645,26047,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,139645,26047,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,139645,26047,MLY
"InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1",InChI,InChI,1.03,139645,26047,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,139645,26047,MLY
XXEWFEBMSGLYBY-ZETCQYMHSA-N,InChIKey,InChI,1.03,139645,26047,MLY
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,139664,26048,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,139664,26048,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,139664,26048,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,139664,26048,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,139664,26048,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,139664,26048,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,139664,26048,HEM
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,139852,26059,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,139852,26059,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,139852,26059,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,139852,26059,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,139852,26059,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,139852,26059,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,139852,26059,ALY
C/C=C/C(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.9.2,139890,26060,KCR
CC=CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.9.2,139890,26060,KCR
CC=CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.385,139890,26060,KCR
C\C=C\C(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,139890,26060,KCR
IZHPCCLNIDDVFG-NCJLJLRUSA-N,InChIKey,InChI,1.03,139890,26060,KCR
"InChI=1S/C10H18N2O3/c1-2-5-9(13)12-7-4-3-6-8(11)10(14)15/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1",InChI,InChI,1.03,139890,26060,KCR
NC(C(O)=O)CCCCNC(=O)[C@H]=[C@H]C,SMILES,ACDLabs,12.01,139890,26060,KCR
InChI=1S/Zn/q+2,InChI,InChI,1.03,140027,26069,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,140027,26069,ZN
[Zn++],SMILES,CACTVS,3.341,140027,26069,ZN
[Zn+2],SMILES,ACDLabs,10.04,140027,26069,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,140027,26069,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,140027,26069,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,140474,26503,CA
[Ca++],SMILES,CACTVS,3.341,140474,26503,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,140474,26503,CA
[Ca+2],SMILES,ACDLabs,10.04,140474,26503,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,140474,26503,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,140474,26503,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,140474,26503,CA
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,140571,26507,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,140571,26507,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,140571,26507,PX4
CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,CACTVS,3.341,140571,26507,PX4
CITHEXJVPOWHKC-UUWRZZSWSA-O,InChIKey,InChI,1.03,140571,26507,PX4
"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",InChI,InChI,1.03,140571,26507,PX4
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,140571,26507,PX4
c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O,SMILES,OpenEye OEToolkits,1.5.0,140703,26511,DMP
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,140703,26511,DMP
"InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1",InChI,InChI,1.03,140703,26511,DMP
O=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO,SMILES,ACDLabs,10.04,140703,26511,DMP
OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1,SMILES_CANONICAL,CACTVS,3.341,140703,26511,DMP
OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1,SMILES,CACTVS,3.341,140703,26511,DMP
XCVGQMUMMDXKCY-WZJLIZBTSA-N,InChIKey,InChI,1.03,140703,26511,DMP
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,140777,26514,GLN
C(CC(=O)N)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,140777,26514,GLN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,140777,26514,GLN
N[C@@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,140777,26514,GLN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,140777,26514,GLN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,140777,26514,GLN
ZDXPYRJPNDTMRX-VKHMYHEASA-N,InChIKey,InChI,1.03,140777,26514,GLN
c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O)[O-][Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,140833,26516,CGO
c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+])S(=O)(=O)[O-][Na+],SMILES,OpenEye OEToolkits,1.7.2,140833,26516,CGO
"InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;",InChI,InChI,1.03,140833,26516,CGO
IQFVPQOLBLOTPF-HKXUKFGYSA-L,InChIKey,InChI,1.03,140833,26516,CGO
[Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6,SMILES,ACDLabs,12.01,140833,26516,CGO
Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+],SMILES,CACTVS,3.370,140833,26516,CGO
Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+],SMILES_CANONICAL,CACTVS,3.370,140833,26516,CGO
F[Be-](F)F,SMILES,ACDLabs,10.04,141066,26532,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,141066,26532,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,141066,26532,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,141066,26532,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,141066,26532,BEF
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,141066,26532,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141066,26532,BEF
F[Be-](F)F,SMILES,ACDLabs,10.04,141121,26535,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,141121,26535,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,141121,26535,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,141121,26535,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,141121,26535,BEF
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,141121,26535,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141121,26535,BEF
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,141137,26536,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141137,26536,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,141137,26536,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,141137,26536,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,141137,26536,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,141137,26536,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,141137,26536,AIB
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,141152,26537,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141152,26537,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,141152,26537,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,141152,26537,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,141152,26537,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,141152,26537,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,141152,26537,AIB
C(O)(=O)C(N)CCCc1ccccc1,SMILES,ACDLabs,12.01,141153,26537,PH8
"InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1",InChI,InChI,1.03,141153,26537,PH8
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,143249,26688,MYR
N[C@@H](CCCc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,141153,26537,PH8
N[CH](CCCc1ccccc1)C(O)=O,SMILES,CACTVS,3.385,141153,26537,PH8
XOQZTHUXZWQXOK-JTQLQIEISA-N,InChIKey,InChI,1.03,141153,26537,PH8
c1ccc(cc1)CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,141153,26537,PH8
c1ccc(cc1)CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,141153,26537,PH8
InChI=1/H3N/h1H3,InChI,InChI,1.02b,141154,26537,NH2
N,SMILES,ACDLabs,10.04,141154,26537,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,141154,26537,NH2
[NH2],SMILES,CACTVS,3.341,141154,26537,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,141154,26537,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,141154,26537,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141154,26537,NH2
C(C(N)CCS)(=O)O,SMILES,ACDLabs,12.01,141169,26538,KCY
C(CS)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,141169,26538,KCY
C(CS)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,141169,26538,KCY
FFFHZYDWPBMWHY-GSVOUGTGSA-N,InChIKey,InChI,1.03,141169,26538,KCY
"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,141169,26538,KCY
N[C@H](CCS)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,141169,26538,KCY
N[CH](CCS)C(O)=O,SMILES,CACTVS,3.385,141169,26538,KCY
C(CS)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,141170,26538,HCS
C(CS)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141170,26538,HCS
FFFHZYDWPBMWHY-VKHMYHEASA-N,InChIKey,InChI,1.03,141170,26538,HCS
"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,141170,26538,HCS
N[C@@H](CCS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,141170,26538,HCS
N[CH](CCS)C(O)=O,SMILES,CACTVS,3.341,141170,26538,HCS
O=C(O)C(N)CCS,SMILES,ACDLabs,10.04,141170,26538,HCS
C(O)(=O)C(N)CCCc1ccccc1,SMILES,ACDLabs,12.01,141171,26538,PH8
"InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1",InChI,InChI,1.03,141171,26538,PH8
N[C@@H](CCCc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,141171,26538,PH8
N[CH](CCCc1ccccc1)C(O)=O,SMILES,CACTVS,3.385,141171,26538,PH8
XOQZTHUXZWQXOK-JTQLQIEISA-N,InChIKey,InChI,1.03,141171,26538,PH8
c1ccc(cc1)CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,141171,26538,PH8
c1ccc(cc1)CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,141171,26538,PH8
InChI=1/H3N/h1H3,InChI,InChI,1.02b,141172,26538,NH2
N,SMILES,ACDLabs,10.04,141172,26538,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,141172,26538,NH2
[NH2],SMILES,CACTVS,3.341,141172,26538,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,141172,26538,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,141172,26538,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141172,26538,NH2
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,141234,26545,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,141234,26545,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141234,26545,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,141234,26545,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,141234,26545,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,141234,26545,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,141234,26545,TPO
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,141543,26571,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,141543,26571,CA
[Ca++],SMILES,CACTVS,3.341,141543,26571,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,141543,26571,CA
[Ca+2],SMILES,ACDLabs,10.04,141543,26571,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,141543,26571,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141543,26571,CA
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.7.6,141617,26577,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.385,141617,26577,CYC
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,141617,26577,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.385,141617,26577,CYC
"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1",InChI,InChI,1.03,141617,26577,CYC
VXTXPYZGDQPMHK-GMXXPEQVSA-N,InChIKey,InChI,1.03,141617,26577,CYC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,141635,26578,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141635,26578,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,141635,26578,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,141635,26578,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,141635,26578,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,141635,26578,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,141635,26578,HEC
CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.7.6,141700,26582,CYC
CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES_CANONICAL,CACTVS,3.385,141700,26582,CYC
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,144125,26741,ZN
CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,141700,26582,CYC
CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C,SMILES,CACTVS,3.385,141700,26582,CYC
"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1",InChI,InChI,1.03,141700,26582,CYC
VXTXPYZGDQPMHK-GMXXPEQVSA-N,InChIKey,InChI,1.03,141700,26582,CYC
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,141719,26583,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,141719,26583,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,141719,26583,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,141719,26583,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,141719,26583,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141719,26583,NAP
"InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1",InChI,InChI,1.03,141720,26583,THG
MSTNYGQPCMXVAQ-RYUDHWBXSA-N,InChIKey,InChI,1.03,141720,26583,THG
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,141720,26583,THG
NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1,SMILES,CACTVS,3.341,141720,26583,THG
O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O,SMILES,ACDLabs,10.04,141720,26583,THG
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N,SMILES,OpenEye OEToolkits,1.5.0,141720,26583,THG
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141720,26583,THG
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,141738,26584,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,141738,26584,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,141738,26584,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,141738,26584,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,141738,26584,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141738,26584,NAP
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,141739,26584,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,141739,26584,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,141739,26584,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,141739,26584,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,141739,26584,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,141739,26584,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141739,26584,FOL
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,141756,26585,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,141756,26585,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,141756,26585,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,141756,26585,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,141756,26585,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,141756,26585,NDP
CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F,SMILES,OpenEye OEToolkits,1.7.6,141939,26598,1YM
CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,141939,26598,1YM
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O,SMILES,CACTVS,3.385,141939,26598,1YM
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,141939,26598,1YM
GLNFAHNABSNEAM-UHFFFAOYSA-N,InChIKey,InChI,1.03,141939,26598,1YM
"InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)",InChI,InChI,1.03,141939,26598,1YM
O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3,SMILES,ACDLabs,12.01,141939,26598,1YM
CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F,SMILES,OpenEye OEToolkits,1.7.6,142099,26609,1YM
CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,142099,26609,1YM
[Zn++],SMILES,CACTVS,3.341,144125,26741,ZN
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O,SMILES,CACTVS,3.385,142099,26609,1YM
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,142099,26609,1YM
GLNFAHNABSNEAM-UHFFFAOYSA-N,InChIKey,InChI,1.03,142099,26609,1YM
"InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)",InChI,InChI,1.03,142099,26609,1YM
O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3,SMILES,ACDLabs,12.01,142099,26609,1YM
CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F,SMILES,OpenEye OEToolkits,1.7.6,142129,26611,1YM
CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,142129,26611,1YM
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O,SMILES,CACTVS,3.385,142129,26611,1YM
CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,142129,26611,1YM
GLNFAHNABSNEAM-UHFFFAOYSA-N,InChIKey,InChI,1.03,142129,26611,1YM
"InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)",InChI,InChI,1.03,142129,26611,1YM
O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3,SMILES,ACDLabs,12.01,142129,26611,1YM
InChI=1S/Zn/q+2,InChI,InChI,1.03,142658,26645,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,142658,26645,ZN
[Zn++],SMILES,CACTVS,3.341,142658,26645,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,142658,26645,ZN
[Zn+2],SMILES,ACDLabs,10.04,142658,26645,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,142658,26645,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,142658,26645,ZN
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,142894,26660,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,142894,26660,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,142894,26660,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,142894,26660,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,142894,26660,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,142894,26660,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,142894,26660,LAT
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,143028,26674,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143028,26674,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,143028,26674,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,143028,26674,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,143028,26674,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,143028,26674,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,143028,26674,HYP
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,143044,26675,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143044,26675,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,143044,26675,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,143044,26675,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,143044,26675,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,143044,26675,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,143044,26675,HYP
C(CN)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,143076,26677,BAL
C(CN)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,143076,26677,BAL
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",InChI,InChI,1.03,143076,26677,BAL
NCCC(O)=O,SMILES,CACTVS,3.370,143076,26677,BAL
NCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,143076,26677,BAL
O=C(O)CCN,SMILES,ACDLabs,12.01,143076,26677,BAL
UCMIRNVEIXFBKS-UHFFFAOYSA-N,InChIKey,InChI,1.03,143076,26677,BAL
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,143108,26679,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143108,26679,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,143108,26679,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,143108,26679,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,143108,26679,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,143108,26679,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,143108,26679,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,143124,26680,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143124,26680,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,143124,26680,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,143124,26680,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,143124,26680,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,143124,26680,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,143124,26680,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,143201,26685,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,143201,26685,CA
[Ca++],SMILES,CACTVS,3.341,143201,26685,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,143201,26685,CA
[Ca+2],SMILES,ACDLabs,10.04,143201,26685,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,143201,26685,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143201,26685,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,143217,26686,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,143217,26686,CA
[Ca++],SMILES,CACTVS,3.341,143217,26686,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,143217,26686,CA
[Ca+2],SMILES,ACDLabs,10.04,143217,26686,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,143217,26686,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143217,26686,CA
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,143249,26688,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,143249,26688,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,143249,26688,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,143249,26688,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,143249,26688,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,143249,26688,MYR
InChI=1S/Mg/q+2,InChI,InChI,1.03,143250,26688,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,143250,26688,MG
[Mg++],SMILES,CACTVS,3.341,143250,26688,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,143250,26688,MG
[Mg+2],SMILES,ACDLabs,10.04,143250,26688,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,143250,26688,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143250,26688,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,143288,26691,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,143288,26691,ZN
[Zn++],SMILES,CACTVS,3.341,143288,26691,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,143288,26691,ZN
[Zn+2],SMILES,ACDLabs,10.04,143288,26691,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,143288,26691,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143288,26691,ZN
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,143338,26694,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,143338,26694,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,143338,26694,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,143338,26694,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,143338,26694,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143338,26694,NDP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES,CACTVS,3.341,143339,26694,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,143339,26694,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES,OpenEye OEToolkits,1.5.0,143339,26694,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143339,26694,TOP
IEDVJHCEMCRBQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,143339,26694,TOP
"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",InChI,InChI,1.03,143339,26694,TOP
n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2,SMILES,ACDLabs,10.04,143339,26694,TOP
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,143358,26695,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,143358,26695,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,143358,26695,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,143358,26695,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,143358,26695,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143358,26695,NDP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,143439,26702,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,143439,26702,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143439,26702,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,143439,26702,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,143439,26702,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,143439,26702,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,143439,26702,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,143440,26702,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,143440,26702,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143440,26702,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,143440,26702,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,143440,26702,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,143440,26702,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,143440,26702,TPO
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,143834,26721,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,143834,26721,CA
[Ca++],SMILES,CACTVS,3.341,143834,26721,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,143834,26721,CA
[Ca+2],SMILES,ACDLabs,10.04,143834,26721,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,143834,26721,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143834,26721,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,143896,26724,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,143896,26724,CA
[Ca++],SMILES,CACTVS,3.341,143896,26724,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,143896,26724,CA
[Ca+2],SMILES,ACDLabs,10.04,143896,26724,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,143896,26724,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,143896,26724,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,144125,26741,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,144125,26741,ZN
[Zn+2],SMILES,ACDLabs,10.04,144125,26741,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,144125,26741,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144125,26741,ZN
C(CC(=O)O)C(=O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,144126,26741,AKG
C(CC(=O)O)C(=O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,144126,26741,AKG
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",InChI,InChI,1.03,144126,26741,AKG
KPGXRSRHYNQIFN-UHFFFAOYSA-N,InChIKey,InChI,1.03,144126,26741,AKG
O=C(O)C(=O)CCC(=O)O,SMILES,ACDLabs,10.04,144126,26741,AKG
OC(=O)CCC(=O)C(O)=O,SMILES,CACTVS,3.352,144126,26741,AKG
OC(=O)CCC(=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,144126,26741,AKG
InChI=1S/Zn/q+2,InChI,InChI,1.03,144151,26742,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,144151,26742,ZN
[Zn++],SMILES,CACTVS,3.341,144151,26742,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,144151,26742,ZN
[Zn+2],SMILES,ACDLabs,10.04,144151,26742,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,144151,26742,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144151,26742,ZN
C(CC(=O)O)C(=O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,144152,26742,AKG
C(CC(=O)O)C(=O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,144152,26742,AKG
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",InChI,InChI,1.03,144152,26742,AKG
KPGXRSRHYNQIFN-UHFFFAOYSA-N,InChIKey,InChI,1.03,144152,26742,AKG
O=C(O)C(=O)CCC(=O)O,SMILES,ACDLabs,10.04,144152,26742,AKG
OC(=O)CCC(=O)C(O)=O,SMILES,CACTVS,3.352,144152,26742,AKG
OC(=O)CCC(=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,144152,26742,AKG
"InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1",InChI,InChI,1.03,144174,26743,BTR
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,144174,26743,BTR
N[CH](Cc1c[nH]c2cc(Br)ccc12)C(O)=O,SMILES,CACTVS,3.341,144174,26743,BTR
O=C(O)C(N)Cc2c1ccc(Br)cc1nc2,SMILES,ACDLabs,10.04,144174,26743,BTR
OAORYCZPERQARS-VIFPVBQESA-N,InChIKey,InChI,1.03,144174,26743,BTR
c1cc2c(cc1Br)[nH]cc2CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,144174,26743,BTR
c1cc2c(cc1Br)[nH]cc2C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144174,26743,BTR
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,144263,26750,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,144263,26750,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,144263,26750,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,144263,26750,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,144263,26750,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,144263,26750,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,144263,26750,HEM
CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC3C(C(C(C(O3)C)O)OC)OC,SMILES,OpenEye OEToolkits,1.6.1,144264,26750,MIV
CC[C@@H]1[C@H](\C=C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](\C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,144264,26750,MIV
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC,SMILES_CANONICAL,CACTVS,3.352,144264,26750,MIV
CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC,SMILES,CACTVS,3.352,144264,26750,MIV
DBTIHDIIXPQOFR-JMHKOBKLSA-N,InChIKey,InChI,1.03,144264,26750,MIV
"InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1",InChI,InChI,1.03,144264,26750,MIV
"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",InChI,InChI,1.03,144318,26753,APR
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,144318,26753,APR
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,144318,26753,APR
O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O,SMILES,ACDLabs,10.04,144318,26753,APR
SRNWOUGRCWSEMX-KEOHHSTQSA-N,InChIKey,InChI,1.03,144318,26753,APR
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,144318,26753,APR
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144318,26753,APR
InChI=1S/Zn/q+2,InChI,InChI,1.03,144336,26754,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,144336,26754,ZN
[Zn++],SMILES,CACTVS,3.341,144336,26754,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,144336,26754,ZN
[Zn+2],SMILES,ACDLabs,10.04,144336,26754,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,144336,26754,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144336,26754,ZN
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,SMILES,OpenEye OEToolkits,1.5.0,144370,26756,DEX
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144370,26756,DEX
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,144737,26777,BEF
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,SMILES_CANONICAL,CACTVS,3.341,144370,26756,DEX
C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO,SMILES,CACTVS,3.341,144370,26756,DEX
"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",InChI,InChI,1.03,144370,26756,DEX
O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C,SMILES,ACDLabs,10.04,144370,26756,DEX
UREBDLICKHMUKA-CXSFZGCWSA-N,InChIKey,InChI,1.03,144370,26756,DEX
CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,144371,26756,CPS
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144371,26756,CPS
C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,144371,26756,CPS
C[CH](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,144371,26756,CPS
"InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1",InChI,InChI,1.03,144371,26756,CPS
UMCMPZBLKLEWAF-BCTGSCMUSA-N,InChIKey,InChI,1.03,144371,26756,CPS
[O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,144371,26756,CPS
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,SMILES,OpenEye OEToolkits,1.5.0,144392,26757,DEX
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144392,26757,DEX
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,SMILES_CANONICAL,CACTVS,3.341,144392,26757,DEX
C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO,SMILES,CACTVS,3.341,144392,26757,DEX
"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",InChI,InChI,1.03,144392,26757,DEX
O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C,SMILES,ACDLabs,10.04,144392,26757,DEX
UREBDLICKHMUKA-CXSFZGCWSA-N,InChIKey,InChI,1.03,144392,26757,DEX
CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,144393,26757,CPS
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144393,26757,CPS
C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,144393,26757,CPS
C[CH](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,144393,26757,CPS
"InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1",InChI,InChI,1.03,144393,26757,CPS
UMCMPZBLKLEWAF-BCTGSCMUSA-N,InChIKey,InChI,1.03,144393,26757,CPS
[O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,144393,26757,CPS
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C,SMILES,OpenEye OEToolkits,1.5.0,144493,26763,TES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,SMILES_CANONICAL,CACTVS,3.341,144493,26763,TES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144493,26763,TES
C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O,SMILES,CACTVS,3.341,144493,26763,TES
"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",InChI,InChI,1.03,144493,26763,TES
MUMGGOZAMZWBJJ-DYKIIFRCSA-N,InChIKey,InChI,1.03,144493,26763,TES
O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4,SMILES,ACDLabs,10.04,144493,26763,TES
InChI=1S/Mg/q+2,InChI,InChI,1.03,144595,26769,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,144595,26769,MG
[Mg++],SMILES,CACTVS,3.341,144595,26769,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,144595,26769,MG
[Mg+2],SMILES,ACDLabs,10.04,144595,26769,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,144595,26769,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144595,26769,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,144714,26776,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,144714,26776,MG
[Mg++],SMILES,CACTVS,3.341,144714,26776,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,144714,26776,MG
[Mg+2],SMILES,ACDLabs,10.04,144714,26776,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,144714,26776,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144714,26776,MG
F[Be-](F)F,SMILES,ACDLabs,10.04,144715,26776,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,144715,26776,BEF
F[Be-](F)F,SMILES_CANONICAL,CACTVS,3.341,144715,26776,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,144715,26776,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,144715,26776,BEF
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,144715,26776,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144715,26776,BEF
InChI=1S/Mg/q+2,InChI,InChI,1.03,144736,26777,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,144736,26777,MG
[Mg++],SMILES,CACTVS,3.341,144736,26777,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,144736,26777,MG
[Mg+2],SMILES,ACDLabs,10.04,144736,26777,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,144736,26777,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144736,26777,MG
F[Be-](F)F,SMILES,ACDLabs,10.04,144737,26777,BEF
F[Be-](F)F,SMILES,CACTVS,3.341,144737,26777,BEF
InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3,InChI,InChI,1.03,144737,26777,BEF
OGIAHMCCNXDTIE-UHFFFAOYSA-K,InChIKey,InChI,1.03,144737,26777,BEF
[Be-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,144737,26777,BEF
[Be-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144737,26777,BEF
InChI=1S/Mg/q+2,InChI,InChI,1.03,144757,26778,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,144757,26778,MG
[Mg++],SMILES,CACTVS,3.341,144757,26778,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,144757,26778,MG
[Mg+2],SMILES,ACDLabs,10.04,144757,26778,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,144757,26778,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144757,26778,MG
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,144879,26786,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,144879,26786,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144879,26786,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,144879,26786,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,144879,26786,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,144879,26786,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,144879,26786,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,144880,26786,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,144880,26786,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144880,26786,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,144880,26786,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,144880,26786,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,144880,26786,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,144880,26786,TPO
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,144898,26787,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,144898,26787,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,144898,26787,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,144898,26787,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,144898,26787,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,144898,26787,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,144898,26787,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,144899,26787,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,144899,26787,MG
[Mg++],SMILES,CACTVS,3.341,144899,26787,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,144899,26787,MG
[Mg+2],SMILES,ACDLabs,10.04,144899,26787,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,144899,26787,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144899,26787,MG
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,144954,26790,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144954,26790,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,144954,26790,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,144954,26790,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,144954,26790,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,144954,26790,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,144954,26790,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,144972,26791,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,144972,26791,CA
[Ca++],SMILES,CACTVS,3.341,144972,26791,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,144972,26791,CA
[Ca+2],SMILES,ACDLabs,10.04,144972,26791,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,144972,26791,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,144972,26791,CA
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,145038,26794,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145038,26794,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,145038,26794,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,145038,26794,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,145038,26794,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145038,26794,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145038,26794,DTR
"InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1",InChI,InChI,1.03,145039,26794,WFP
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,145039,26794,WFP
N[CH](Cc1cc(F)cc(F)c1)C(O)=O,SMILES,CACTVS,3.352,145039,26794,WFP
QFGMPXZFCIHYIR-QMMMGPOBSA-N,InChIKey,InChI,1.03,145039,26794,WFP
c1c(cc(cc1F)F)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,145039,26794,WFP
c1c(cc(cc1F)F)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145039,26794,WFP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,145057,26795,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145057,26795,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,145057,26795,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,145057,26795,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,145057,26795,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145057,26795,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145057,26795,DTR
"InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1",InChI,InChI,1.03,145058,26795,WFP
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,145058,26795,WFP
N[CH](Cc1cc(F)cc(F)c1)C(O)=O,SMILES,CACTVS,3.352,145058,26795,WFP
QFGMPXZFCIHYIR-QMMMGPOBSA-N,InChIKey,InChI,1.03,145058,26795,WFP
c1c(cc(cc1F)F)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,145058,26795,WFP
c1c(cc(cc1F)F)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145058,26795,WFP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,145076,26796,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145076,26796,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,145076,26796,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,145076,26796,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,145076,26796,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145076,26796,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145076,26796,DTR
"InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1",InChI,InChI,1.03,145077,26796,WFP
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,145077,26796,WFP
N[CH](Cc1cc(F)cc(F)c1)C(O)=O,SMILES,CACTVS,3.352,145077,26796,WFP
QFGMPXZFCIHYIR-QMMMGPOBSA-N,InChIKey,InChI,1.03,145077,26796,WFP
c1c(cc(cc1F)F)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,145077,26796,WFP
c1c(cc(cc1F)F)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145077,26796,WFP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,145095,26797,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145095,26797,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,145095,26797,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,145095,26797,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,145095,26797,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145095,26797,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145095,26797,DTR
"InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1",InChI,InChI,1.03,145096,26797,WFP
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,145096,26797,WFP
N[CH](Cc1cc(F)cc(F)c1)C(O)=O,SMILES,CACTVS,3.352,145096,26797,WFP
QFGMPXZFCIHYIR-QMMMGPOBSA-N,InChIKey,InChI,1.03,145096,26797,WFP
c1c(cc(cc1F)F)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,145096,26797,WFP
c1c(cc(cc1F)F)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145096,26797,WFP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,145114,26798,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145114,26798,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,145114,26798,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,145114,26798,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,145114,26798,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145114,26798,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145114,26798,DTR
"InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1",InChI,InChI,1.03,145115,26798,WFP
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,145115,26798,WFP
N[CH](Cc1cc(F)cc(F)c1)C(O)=O,SMILES,CACTVS,3.352,145115,26798,WFP
QFGMPXZFCIHYIR-QMMMGPOBSA-N,InChIKey,InChI,1.03,145115,26798,WFP
c1c(cc(cc1F)F)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,145115,26798,WFP
c1c(cc(cc1F)F)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145115,26798,WFP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,145133,26799,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145133,26799,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,145133,26799,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,145133,26799,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,145133,26799,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145133,26799,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145133,26799,DTR
"InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1",InChI,InChI,1.03,145134,26799,WFP
N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,145134,26799,WFP
N[CH](Cc1cc(F)cc(F)c1)C(O)=O,SMILES,CACTVS,3.352,145134,26799,WFP
QFGMPXZFCIHYIR-QMMMGPOBSA-N,InChIKey,InChI,1.03,145134,26799,WFP
c1c(cc(cc1F)F)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,145134,26799,WFP
c1c(cc(cc1F)F)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145134,26799,WFP
InChI=1S/Zn/q+2,InChI,InChI,1.03,145276,26807,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,145276,26807,ZN
[Zn++],SMILES,CACTVS,3.341,145276,26807,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,145276,26807,ZN
[Zn+2],SMILES,ACDLabs,10.04,145276,26807,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,145276,26807,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145276,26807,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,145297,26808,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,145297,26808,ZN
[Zn++],SMILES,CACTVS,3.341,145297,26808,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,145297,26808,ZN
[Zn+2],SMILES,ACDLabs,10.04,145297,26808,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,145297,26808,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145297,26808,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,145331,26810,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,145331,26810,ZN
[Zn++],SMILES,CACTVS,3.341,145331,26810,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,145331,26810,ZN
[Zn+2],SMILES,ACDLabs,10.04,145331,26810,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,145331,26810,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145331,26810,ZN
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.370,145366,26812,RET
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.370,145366,26812,RET
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145366,26812,RET
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,SMILES,OpenEye OEToolkits,1.7.0,145366,26812,RET
"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,145366,26812,RET
NCYCYZXNIZJOKI-OVSJKPMPSA-N,InChIKey,InChI,1.03,145366,26812,RET
O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,SMILES,ACDLabs,12.01,145366,26812,RET
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.370,145382,26813,RET
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.370,145382,26813,RET
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,145382,26813,RET
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,SMILES,OpenEye OEToolkits,1.7.0,145382,26813,RET
"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,145382,26813,RET
NCYCYZXNIZJOKI-OVSJKPMPSA-N,InChIKey,InChI,1.03,145382,26813,RET
O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,SMILES,ACDLabs,12.01,145382,26813,RET
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,145418,26815,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,145418,26815,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,145418,26815,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,145418,26815,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,145418,26815,ADP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,145418,26815,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145418,26815,ADP
C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,145801,26838,OTA
C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145801,26838,OTA
"InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)",InChI,InChI,1.03,145801,26838,OTA
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,SMILES,ACDLabs,10.04,145801,26838,OTA
OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O,SMILES,CACTVS,3.341,145801,26838,OTA
OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145801,26838,OTA
ZIBMATWHOAGNTR-UHFFFAOYSA-N,InChIKey,InChI,1.03,145801,26838,OTA
InChI=1S/Zn/q+2,InChI,InChI,1.03,145895,26843,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,145895,26843,ZN
[Zn++],SMILES,CACTVS,3.341,145895,26843,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,145895,26843,ZN
[Zn+2],SMILES,ACDLabs,10.04,145895,26843,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,145895,26843,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145895,26843,ZN
C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,145969,26847,OTA
C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145969,26847,OTA
"InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)",InChI,InChI,1.03,145969,26847,OTA
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,SMILES,ACDLabs,10.04,145969,26847,OTA
OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O,SMILES,CACTVS,3.341,145969,26847,OTA
OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,145969,26847,OTA
ZIBMATWHOAGNTR-UHFFFAOYSA-N,InChIKey,InChI,1.03,145969,26847,OTA
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O,SMILES,OpenEye OEToolkits,1.5.0,145990,26848,SAM
C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,145990,26848,SAM
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145990,26848,SAM
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,145990,26848,SAM
"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1",InChI,InChI,1.03,145990,26848,SAM
MEFKEPWMEQBLKI-FCKMPRQPSA-N,InChIKey,InChI,1.03,145990,26848,SAM
[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,145990,26848,SAM
"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",InChI,InChI,1.03,145991,26848,DNC
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,SMILES,CACTVS,3.341,145991,26848,DNC
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,145991,26848,DNC
VDCDWNDTNSWDFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,145991,26848,DNC
[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O,SMILES,ACDLabs,10.04,145991,26848,DNC
c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,145991,26848,DNC
c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145991,26848,DNC
InChI=1S/Mg/q+2,InChI,InChI,1.03,145992,26848,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,145992,26848,MG
[Mg++],SMILES,CACTVS,3.341,145992,26848,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,145992,26848,MG
[Mg+2],SMILES,ACDLabs,10.04,145992,26848,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,145992,26848,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,145992,26848,MG
"InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1",InChI,InChI,1.03,146044,26851,SFG
LMXOHSDXUQEUSF-YECHIGJVSA-N,InChIKey,InChI,1.03,146044,26851,SFG
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.370,146044,26851,SFG
N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.370,146044,26851,SFG
O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,12.01,146044,26851,SFG
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N,SMILES,OpenEye OEToolkits,1.7.0,146044,26851,SFG
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,146044,26851,SFG
"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",InChI,InChI,1.03,146045,26851,DNC
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,SMILES,CACTVS,3.341,146045,26851,DNC
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,146045,26851,DNC
VDCDWNDTNSWDFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,146045,26851,DNC
[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O,SMILES,ACDLabs,10.04,146045,26851,DNC
c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,146045,26851,DNC
c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,146045,26851,DNC
InChI=1S/Mg/q+2,InChI,InChI,1.03,146046,26851,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,146046,26851,MG
[Mg++],SMILES,CACTVS,3.341,146046,26851,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,146046,26851,MG
[Mg+2],SMILES,ACDLabs,10.04,146046,26851,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,146046,26851,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,146046,26851,MG
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.385,146093,26854,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.385,146093,26854,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,146093,26854,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,146093,26854,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,146093,26854,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,146093,26854,FMN
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O,SMILES,ACDLabs,12.01,146093,26854,FMN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,146180,26861,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,146180,26861,CA
[Ca++],SMILES,CACTVS,3.341,146180,26861,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,146180,26861,CA
[Ca+2],SMILES,ACDLabs,10.04,146180,26861,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,146180,26861,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,146180,26861,CA
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,146506,26885,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,146506,26885,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,146506,26885,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,146506,26885,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,146506,26885,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,146506,26885,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,146506,26885,HEM
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,146522,26886,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,146522,26886,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,146522,26886,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,146522,26886,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,146522,26886,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,146522,26886,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,146522,26886,HEM
CC=O,SMILES,CACTVS,3.341,147041,26927,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,147041,26927,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,147041,26927,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147041,26927,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,147041,26927,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,147041,26927,ACE
O=CC,SMILES,ACDLabs,10.04,147041,26927,ACE
CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C=O,SMILES,OpenEye OEToolkits,2.0.6,147109,26933,7HS
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O,SMILES_CANONICAL,CACTVS,3.385,147109,26933,7HS
CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O,SMILES,CACTVS,3.385,147109,26933,7HS
"InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1",InChI,InChI,1.03,147109,26933,7HS
VZSVGUHOHBMCOO-RYUDHWBXSA-N,InChIKey,InChI,1.03,147109,26933,7HS
[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,147109,26933,7HS
InChI=1S/Zn/q+2,InChI,InChI,1.03,147225,26940,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,147225,26940,ZN
[Zn++],SMILES,CACTVS,3.341,147225,26940,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,147225,26940,ZN
[Zn+2],SMILES,ACDLabs,10.04,147225,26940,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,147225,26940,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147225,26940,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,147311,26946,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,147311,26946,CA
[Ca++],SMILES,CACTVS,3.341,147311,26946,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,147311,26946,CA
[Ca+2],SMILES,ACDLabs,10.04,147311,26946,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,147311,26946,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147311,26946,CA
CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,147329,26947,5U0
CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C,SMILES,OpenEye OEToolkits,2.0.4,147329,26947,5U0
COC(=O)[C@@H](N)CSC/C=C(C)/CC\C=C(C)\CCC=C(C)C,SMILES_CANONICAL,CACTVS,3.385,147329,26947,5U0
COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C,SMILES,CACTVS,3.385,147329,26947,5U0
"InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1",InChI,InChI,1.03,147329,26947,5U0
SIEHZFPZQUNSAS-GCVUPTOQSA-N,InChIKey,InChI,1.03,147329,26947,5U0
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,147443,26956,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,147443,26956,CA
[Ca++],SMILES,CACTVS,3.341,147443,26956,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,147443,26956,CA
[Ca+2],SMILES,ACDLabs,10.04,147443,26956,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,147443,26956,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147443,26956,CA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,147515,26960,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,147515,26960,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147515,26960,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,147515,26960,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,147515,26960,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,147515,26960,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,147515,26960,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,147516,26960,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,147516,26960,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147516,26960,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,147516,26960,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,147516,26960,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,147516,26960,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,147516,26960,TPO
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES,OpenEye OEToolkits,1.9.2,147708,26971,HXG
CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.9.2,147708,26971,HXG
CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES_CANONICAL,CACTVS,3.385,147708,26971,HXG
CCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES,CACTVS,3.385,147708,26971,HXG
DVZARZBAWHITHR-GOSISDBHSA-O,InChIKey,InChI,1.03,147708,26971,HXG
"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1",InChI,InChI,1.03,147708,26971,HXG
O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC,SMILES,ACDLabs,12.01,147708,26971,HXG
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O,SMILES,OpenEye OEToolkits,1.5.0,147723,26972,SAM
C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,147723,26972,SAM
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147723,26972,SAM
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,147723,26972,SAM
"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1",InChI,InChI,1.03,147723,26972,SAM
MEFKEPWMEQBLKI-FCKMPRQPSA-N,InChIKey,InChI,1.03,147723,26972,SAM
[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,147723,26972,SAM
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,147739,26973,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147739,26973,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,147739,26973,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,147739,26973,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,147739,26973,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,147739,26973,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,147739,26973,HEC
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,147773,26975,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,147773,26975,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,147773,26975,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,147773,26975,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,147773,26975,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,147773,26975,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,147773,26975,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,147791,26976,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,147791,26976,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,147791,26976,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,147791,26976,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,147791,26976,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,147791,26976,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,147791,26976,GDP
CN1C=CC(=NC1=O)N,SMILES,CACTVS,3.341,147829,26978,1MC
CN1C=CC(=NC1=O)N,SMILES,OpenEye OEToolkits,1.5.0,147829,26978,1MC
CN1C=CC(=NC1=O)N,SMILES_CANONICAL,CACTVS,3.341,147829,26978,1MC
CN1C=CC(=NC1=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147829,26978,1MC
HWPZZUQOWRWFDB-UHFFFAOYSA-N,InChIKey,InChI,1.03,147829,26978,1MC
"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",InChI,InChI,1.03,147829,26978,1MC
O=C1N=C(N)C=CN1C,SMILES,ACDLabs,10.04,147829,26978,1MC
InChI=1S/Zn/q+2,InChI,InChI,1.03,147896,26982,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,147896,26982,ZN
[Zn++],SMILES,CACTVS,3.341,147896,26982,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,147896,26982,ZN
[Zn+2],SMILES,ACDLabs,10.04,147896,26982,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,147896,26982,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147896,26982,ZN
"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",InChI,InChI,1.03,147915,26983,SRO
NCCc1c[nH]c2ccc(O)cc12,SMILES,CACTVS,3.341,147915,26983,SRO
NCCc1c[nH]c2ccc(O)cc12,SMILES_CANONICAL,CACTVS,3.341,147915,26983,SRO
Oc1cc2c(cc1)ncc2CCN,SMILES,ACDLabs,10.04,147915,26983,SRO
QZAYGJVTTNCVMB-UHFFFAOYSA-N,InChIKey,InChI,1.03,147915,26983,SRO
c1cc2c(cc1O)c(c[nH]2)CCN,SMILES,OpenEye OEToolkits,1.5.0,147915,26983,SRO
c1cc2c(cc1O)c(c[nH]2)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147915,26983,SRO
"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",InChI,InChI,1.03,147916,26983,HSM
NCCc1c[nH]cn1,SMILES,CACTVS,3.341,147916,26983,HSM
NCCc1c[nH]cn1,SMILES_CANONICAL,CACTVS,3.341,147916,26983,HSM
NTYJJOPFIAHURM-UHFFFAOYSA-N,InChIKey,InChI,1.03,147916,26983,HSM
c1c(nc[nH]1)CCN,SMILES,OpenEye OEToolkits,1.5.0,147916,26983,HSM
c1c(nc[nH]1)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,147916,26983,HSM
n1c(cnc1)CCN,SMILES,ACDLabs,10.04,147916,26983,HSM
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,148016,26992,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148016,26992,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,148016,26992,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,148016,26992,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,148016,26992,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,148016,26992,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,148016,26992,FME
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,148153,27,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148153,27,TYS
CIQHWLTYGMYQQR-QMMMGPOBSA-N,InChIKey,InChI,1.03,148153,27,TYS
"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,148153,27,TYS
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,148153,27,TYS
N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,148153,27,TYS
O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)N)O,SMILES,ACDLabs,10.04,148153,27,TYS
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,148231,27004,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,148231,27004,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,148231,27004,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,148231,27004,AP5
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,148231,27004,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148231,27004,AP5
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,148249,27005,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,148249,27005,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,148249,27005,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,148249,27005,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,148249,27005,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,148249,27005,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148249,27005,ATP
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,148267,27007,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,148267,27007,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,148267,27007,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,148267,27007,AP5
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,148267,27007,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148267,27007,AP5
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,148285,27008,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,148285,27008,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,148285,27008,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,148285,27008,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,148285,27008,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,148285,27008,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148285,27008,ATP
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,148303,27010,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,148303,27010,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,148303,27010,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,148303,27010,AP5
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,148303,27010,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148303,27010,AP5
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,148431,27017,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,148431,27017,CA
[Ca++],SMILES,CACTVS,3.341,148431,27017,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,148431,27017,CA
[Ca+2],SMILES,ACDLabs,10.04,148431,27017,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,148431,27017,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148431,27017,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,148453,27019,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,148453,27019,CA
[Ca++],SMILES,CACTVS,3.341,148453,27019,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,148453,27019,CA
[Ca+2],SMILES,ACDLabs,10.04,148453,27019,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,148453,27019,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148453,27019,CA
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,148489,27022,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,148489,27022,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,148489,27022,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,148489,27022,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,148489,27022,ADP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,148489,27022,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148489,27022,ADP
C(C(C(=O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,148490,27022,3PG
C([C@H](C(=O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148490,27022,3PG
"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",InChI,InChI,1.03,148490,27022,3PG
O=P(O)(O)OCC(O)C(=O)O,SMILES,ACDLabs,10.04,148490,27022,3PG
OSJPPGNTCRNQQC-UWTATZPHSA-N,InChIKey,InChI,1.03,148490,27022,3PG
O[C@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,148490,27022,3PG
O[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,148490,27022,3PG
F[Mg-](F)F,SMILES,ACDLabs,10.04,148491,27022,MGF
F[Mg-](F)F,SMILES,CACTVS,3.341,148491,27022,MGF
F[Mg-](F)F,SMILES,OpenEye OEToolkits,1.5.0,148491,27022,MGF
F[Mg-](F)F,SMILES_CANONICAL,CACTVS,3.341,148491,27022,MGF
F[Mg-](F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148491,27022,MGF
GJOMWUHGUQLOAC-UHFFFAOYSA-K,InChIKey,InChI,1.03,148491,27022,MGF
InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3,InChI,InChI,1.03,148491,27022,MGF
InChI=1S/Mg/q+2,InChI,InChI,1.03,148492,27022,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,148492,27022,MG
[Mg++],SMILES,CACTVS,3.341,148492,27022,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,148492,27022,MG
[Mg+2],SMILES,ACDLabs,10.04,148492,27022,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,148492,27022,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148492,27022,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,148591,27028,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,148591,27028,ZN
[Zn++],SMILES,CACTVS,3.341,148591,27028,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,148591,27028,ZN
[Zn+2],SMILES,ACDLabs,10.04,148591,27028,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,148591,27028,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148591,27028,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,148821,27043,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,148821,27043,ZN
[Zn++],SMILES,CACTVS,3.341,148821,27043,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,148821,27043,ZN
[Zn+2],SMILES,ACDLabs,10.04,148821,27043,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,148821,27043,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,148821,27043,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,149081,27060,NH2
N,SMILES,ACDLabs,10.04,149081,27060,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,149081,27060,NH2
[NH2],SMILES,CACTVS,3.341,149081,27060,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,149081,27060,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,149081,27060,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149081,27060,NH2
C1COCCN1CCCS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,149215,27069,MPO
C1COCCN1CCCS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149215,27069,MPO
DVLFYONBTKHTER-UHFFFAOYSA-N,InChIKey,InChI,1.03,149215,27069,MPO
"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",InChI,InChI,1.03,149215,27069,MPO
O=S(=O)(O)CCCN1CCOCC1,SMILES,ACDLabs,10.04,149215,27069,MPO
O[S](=O)(=O)CCCN1CCOCC1,SMILES,CACTVS,3.341,149215,27069,MPO
O[S](=O)(=O)CCCN1CCOCC1,SMILES_CANONICAL,CACTVS,3.341,149215,27069,MPO
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,149336,27075,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,149336,27075,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149336,27075,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,149336,27075,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,149336,27075,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,149336,27075,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,149336,27075,SEP
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,149367,27077,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,149367,27077,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,149367,27077,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,149367,27077,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,149367,27077,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,149367,27077,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149367,27077,PTR
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3,SMILES,CACTVS,3.341,149493,27083,PD1
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3,SMILES_CANONICAL,CACTVS,3.341,149493,27083,PD1
CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC,SMILES,OpenEye OEToolkits,1.5.0,149493,27083,PD1
CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149493,27083,PD1
DXCUKNQANPLTEJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,149493,27083,PD1
"InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)",InChI,InChI,1.03,149493,27083,PD1
O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC,SMILES,ACDLabs,10.04,149493,27083,PD1
CC=O,SMILES,CACTVS,3.341,149670,27092,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,149670,27092,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,149670,27092,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149670,27092,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,149670,27092,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,149670,27092,ACE
O=CC,SMILES,ACDLabs,10.04,149670,27092,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,149671,27092,NH2
N,SMILES,ACDLabs,10.04,149671,27092,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,149671,27092,NH2
[NH2],SMILES,CACTVS,3.341,149671,27092,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,149671,27092,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,149671,27092,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149671,27092,NH2
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,149934,27112,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,149934,27112,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,149934,27112,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,149934,27112,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,149934,27112,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,149934,27112,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,149934,27112,OLA
InChI=1S/4O.V/q;3*-1;,InChI,InChI,1.03,150022,27122,VO4
LSGOVYNHVSXFFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,150022,27122,VO4
[O-][V](=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,150022,27122,VO4
[O-][V](=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,150022,27122,VO4
[O-][V]([O-])([O-])=O,SMILES,ACDLabs,10.04,150022,27122,VO4
[O-][V]([O-])([O-])=O,SMILES,CACTVS,3.341,150022,27122,VO4
[O-][V]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,150022,27122,VO4
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,150246,27136,GCH
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,150246,27136,GCH
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,150246,27136,GCH
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,150246,27136,GCH
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",InChI,InChI,1.03,150246,27136,GCH
O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,150246,27136,GCH
RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,InChI,1.03,150246,27136,GCH
CCAKHVBCBLIIEV-UHFFFAOYSA-N,InChIKey,InChI,1.03,150388,27144,9WP
Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F,SMILES,OpenEye OEToolkits,2.0.6,150388,27144,9WP
Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,150388,27144,9WP
Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F,SMILES,CACTVS,3.385,150388,27144,9WP
Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.385,150388,27144,9WP
"InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)",InChI,InChI,1.03,150388,27144,9WP
c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4,SMILES,ACDLabs,12.01,150388,27144,9WP
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.7.6,150853,27174,B16
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,150853,27174,B16
"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1",InChI,InChI,1.03,150853,27174,B16
O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O,SMILES,ACDLabs,12.01,150853,27174,B16
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,150853,27174,B16
O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)(O)=O)[CH]1O,SMILES,CACTVS,3.370,150853,27174,B16
RWHOZGRAXYWRNX-DVKNGEFBSA-N,InChIKey,InChI,1.03,150853,27174,B16
InChI=1S/Mg/q+2,InChI,InChI,1.03,150854,27174,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,150854,27174,MG
[Mg++],SMILES,CACTVS,3.341,150854,27174,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,150854,27174,MG
[Mg+2],SMILES,ACDLabs,10.04,150854,27174,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,150854,27174,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,150854,27174,MG
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.7.6,150871,27175,B16
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,150871,27175,B16
"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1",InChI,InChI,1.03,150871,27175,B16
O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O,SMILES,ACDLabs,12.01,150871,27175,B16
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,150871,27175,B16
O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)(O)=O)[CH]1O,SMILES,CACTVS,3.370,150871,27175,B16
RWHOZGRAXYWRNX-DVKNGEFBSA-N,InChIKey,InChI,1.03,150871,27175,B16
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,151230,27199,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,151230,27199,CA
[Ca++],SMILES,CACTVS,3.341,151230,27199,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,151230,27199,CA
[Ca+2],SMILES,ACDLabs,10.04,151230,27199,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,151230,27199,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,151230,27199,CA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,151450,27214,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,151450,27214,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,151450,27214,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,151450,27214,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,151450,27214,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,151450,27214,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,151450,27214,SEP
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.385,151584,27224,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.385,151584,27224,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,151584,27224,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,151584,27224,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,151584,27224,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,151584,27224,FMN
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O,SMILES,ACDLabs,12.01,151584,27224,FMN
InChI=1S/Zn/q+2,InChI,InChI,1.03,151998,27250,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,151998,27250,ZN
[Zn++],SMILES,CACTVS,3.341,151998,27250,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,151998,27250,ZN
[Zn+2],SMILES,ACDLabs,10.04,151998,27250,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,151998,27250,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,151998,27250,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,152015,27251,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,152015,27251,ZN
[Zn++],SMILES,CACTVS,3.341,152015,27251,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,152015,27251,ZN
[Zn+2],SMILES,ACDLabs,10.04,152015,27251,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,152015,27251,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152015,27251,ZN
CNCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,152016,27251,MLZ
CNCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152016,27251,MLZ
CNCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,152016,27251,MLZ
CNCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,152016,27251,MLZ
"InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,152016,27251,MLZ
O=C(O)C(N)CCCCNC,SMILES,ACDLabs,10.04,152016,27251,MLZ
PQNASZJZHFPQLE-LURJTMIESA-N,InChIKey,InChI,1.03,152016,27251,MLZ
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,152049,27254,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152049,27254,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,152049,27254,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,152049,27254,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,152049,27254,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,152049,27254,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,152049,27254,HEC
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,152066,27255,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152066,27255,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,152066,27255,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,152066,27255,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,152066,27255,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,152066,27255,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,152066,27255,LAT
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,152084,27256,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152084,27256,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,152084,27256,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,152084,27256,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,152084,27256,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,152084,27256,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,152084,27256,LAT
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,152102,27257,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152102,27257,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,152102,27257,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,152102,27257,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,152102,27257,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,152102,27257,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,152102,27257,LAT
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,152120,27258,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152120,27258,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,152120,27258,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,152120,27258,LAT
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,152120,27258,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,152120,27258,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,152120,27258,LAT
"InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)",InChI,InChI,1.03,152169,27261,ZMA
Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4,SMILES,CACTVS,3.341,152169,27261,ZMA
Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4,SMILES_CANONICAL,CACTVS,3.341,152169,27261,ZMA
PWTBZOIUWZOPFT-UHFFFAOYSA-N,InChIKey,InChI,1.03,152169,27261,ZMA
c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O,SMILES,OpenEye OEToolkits,1.5.0,152169,27261,ZMA
c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152169,27261,ZMA
n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N,SMILES,ACDLabs,10.04,152169,27261,ZMA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,152315,27270,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,152315,27270,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152315,27270,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,152315,27270,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,152315,27270,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,152315,27270,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,152315,27270,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,152371,27273,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,152371,27273,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152371,27273,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,152371,27273,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,152371,27273,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,152371,27273,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,152371,27273,TPO
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,152372,27273,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,152372,27273,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,152372,27273,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,152372,27273,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,152372,27273,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,152372,27273,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152372,27273,PTR
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,152389,27274,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,152389,27274,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152389,27274,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,152389,27274,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,152389,27274,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,152389,27274,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,152389,27274,TPO
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,152390,27274,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,152390,27274,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,152390,27274,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,152390,27274,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,152390,27274,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,152390,27274,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152390,27274,PTR
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,152548,27284,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,152548,27284,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,152548,27284,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,152548,27284,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,152548,27284,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,152548,27284,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,152548,27284,HEM
InChI=1S/CO/c1-2,InChI,InChI,1.03,152549,27284,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,152549,27284,CMO
[C-]#[O+],SMILES,CACTVS,3.341,152549,27284,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,152549,27284,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,152549,27284,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152549,27284,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,152549,27284,CMO
CC(C)NCC(c1ccc(c(c1)O)O)O,SMILES,OpenEye OEToolkits,1.6.1,152691,27293,5FW
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,152691,27293,5FW
CC(C)NC[C@H](O)c1ccc(O)c(O)c1,SMILES_CANONICAL,CACTVS,3.352,152691,27293,5FW
CC(C)NC[CH](O)c1ccc(O)c(O)c1,SMILES,CACTVS,3.352,152691,27293,5FW
"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1",InChI,InChI,1.03,152691,27293,5FW
JWZZKOKVBUJMES-NSHDSACASA-N,InChIKey,InChI,1.03,152691,27293,5FW
CC(C)NCC(c1ccc(c(c1)O)O)O,SMILES,OpenEye OEToolkits,1.6.1,152723,27295,5FW
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,152723,27295,5FW
CC(C)NC[C@H](O)c1ccc(O)c(O)c1,SMILES_CANONICAL,CACTVS,3.352,152723,27295,5FW
CC(C)NC[CH](O)c1ccc(O)c(O)c1,SMILES,CACTVS,3.352,152723,27295,5FW
"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1",InChI,InChI,1.03,152723,27295,5FW
JWZZKOKVBUJMES-NSHDSACASA-N,InChIKey,InChI,1.03,152723,27295,5FW
CC(C)NCC(c1ccc(c(c1)O)O)O,SMILES,OpenEye OEToolkits,1.6.1,152757,27297,5FW
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,152757,27297,5FW
CC(C)NC[C@H](O)c1ccc(O)c(O)c1,SMILES_CANONICAL,CACTVS,3.352,152757,27297,5FW
CC(C)NC[CH](O)c1ccc(O)c(O)c1,SMILES,CACTVS,3.352,152757,27297,5FW
"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1",InChI,InChI,1.03,152757,27297,5FW
JWZZKOKVBUJMES-NSHDSACASA-N,InChIKey,InChI,1.03,152757,27297,5FW
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,152774,27298,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,152774,27298,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152774,27298,SXO
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.341,152774,27298,SXO
"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1",InChI,InChI,1.03,152774,27298,SXO
JIQRMRIKUIPMRV-QGZVFWFLSA-N,InChIKey,InChI,1.03,152774,27298,SXO
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC,SMILES,ACDLabs,10.04,152774,27298,SXO
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,152871,27304,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,152871,27304,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,152871,27304,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,152871,27304,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,152871,27304,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,152871,27304,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,152871,27304,PNS
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,153037,27320,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,153037,27320,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153037,27320,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,153037,27320,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,153037,27320,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,153037,27320,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,153037,27320,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,153238,27337,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,153238,27337,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153238,27337,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,153238,27337,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,153238,27337,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,153238,27337,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,153238,27337,TPO
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,153627,27362,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,153627,27362,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,153627,27362,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,153627,27362,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,153627,27362,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,153627,27362,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153627,27362,PTR
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,153647,27363,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,153647,27363,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,153647,27363,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,153647,27363,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,153647,27363,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,153647,27363,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,153647,27363,HEM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153666,27364,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153666,27364,ZN
[Zn++],SMILES,CACTVS,3.341,153666,27364,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153666,27364,ZN
[Zn+2],SMILES,ACDLabs,10.04,153666,27364,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153666,27364,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153666,27364,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153667,27364,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153667,27364,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153667,27364,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153667,27364,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153667,27364,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153667,27364,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153667,27364,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153701,27366,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153701,27366,ZN
[Zn++],SMILES,CACTVS,3.341,153701,27366,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153701,27366,ZN
[Zn+2],SMILES,ACDLabs,10.04,153701,27366,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153701,27366,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153701,27366,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153702,27366,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153702,27366,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153702,27366,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153702,27366,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153702,27366,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153702,27366,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153702,27366,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153721,27367,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153721,27367,ZN
[Zn++],SMILES,CACTVS,3.341,153721,27367,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153721,27367,ZN
[Zn+2],SMILES,ACDLabs,10.04,153721,27367,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153721,27367,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153721,27367,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153722,27367,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153722,27367,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153722,27367,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153722,27367,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153722,27367,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153722,27367,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153722,27367,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153741,27368,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153741,27368,ZN
[Zn++],SMILES,CACTVS,3.341,153741,27368,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153741,27368,ZN
[Zn+2],SMILES,ACDLabs,10.04,153741,27368,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153741,27368,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153741,27368,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153742,27368,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153742,27368,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153742,27368,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153742,27368,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153742,27368,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153742,27368,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153742,27368,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153762,27369,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153762,27369,ZN
[Zn++],SMILES,CACTVS,3.341,153762,27369,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153762,27369,ZN
[Zn+2],SMILES,ACDLabs,10.04,153762,27369,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153762,27369,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153762,27369,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153763,27369,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153763,27369,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153763,27369,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153763,27369,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153763,27369,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153763,27369,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153763,27369,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153783,27370,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153783,27370,ZN
[Zn++],SMILES,CACTVS,3.341,153783,27370,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153783,27370,ZN
[Zn+2],SMILES,ACDLabs,10.04,153783,27370,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153783,27370,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153783,27370,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153784,27370,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153784,27370,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153784,27370,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153784,27370,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153784,27370,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153784,27370,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153784,27370,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153804,27371,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153804,27371,ZN
[Zn++],SMILES,CACTVS,3.341,153804,27371,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153804,27371,ZN
[Zn+2],SMILES,ACDLabs,10.04,153804,27371,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153804,27371,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153804,27371,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153805,27371,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153805,27371,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153805,27371,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153805,27371,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153805,27371,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153805,27371,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153805,27371,5CM
InChI=1S/Zn/q+2,InChI,InChI,1.03,153825,27372,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,153825,27372,ZN
[Zn++],SMILES,CACTVS,3.341,153825,27372,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,153825,27372,ZN
[Zn+2],SMILES,ACDLabs,10.04,153825,27372,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,153825,27372,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153825,27372,ZN
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153826,27372,5CM
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154002,27382,PCA
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153826,27372,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,153826,27372,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,153826,27372,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,153826,27372,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,153826,27372,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,153826,27372,5CM
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl,SMILES,OpenEye OEToolkits,1.7.2,153844,27373,1N1
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,153844,27373,1N1
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,SMILES,CACTVS,3.370,153844,27373,1N1
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,SMILES_CANONICAL,CACTVS,3.370,153844,27373,1N1
Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C,SMILES,ACDLabs,12.01,153844,27373,1N1
"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)",InChI,InChI,1.03,153844,27373,1N1
ZBNZXTGUTAYRHI-UHFFFAOYSA-N,InChIKey,InChI,1.03,153844,27373,1N1
CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N,SMILES,OpenEye OEToolkits,1.7.0,153910,27377,K13
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4,SMILES_CANONICAL,CACTVS,3.370,153910,27377,K13
CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,153910,27377,K13
CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4,SMILES,CACTVS,3.370,153910,27377,K13
"InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1",InChI,InChI,1.03,153910,27377,K13
NKLRQHQHYBFPSD-DRMLODCJSA-N,InChIKey,InChI,1.03,153910,27377,K13
O=S(=O)(c1ccc(N)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4,SMILES,ACDLabs,12.01,153910,27377,K13
CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N,SMILES,OpenEye OEToolkits,1.7.0,153929,27378,K13
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4,SMILES_CANONICAL,CACTVS,3.370,153929,27378,K13
CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,153929,27378,K13
CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4,SMILES,CACTVS,3.370,153929,27378,K13
"InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1",InChI,InChI,1.03,153929,27378,K13
NKLRQHQHYBFPSD-DRMLODCJSA-N,InChIKey,InChI,1.03,153929,27378,K13
O=S(=O)(c1ccc(N)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4,SMILES,ACDLabs,12.01,153929,27378,K13
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,153947,27379,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153947,27379,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,153947,27379,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,153947,27379,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,153947,27379,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,153947,27379,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,153947,27379,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,153948,27379,NH2
N,SMILES,ACDLabs,10.04,153948,27379,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,153948,27379,NH2
[NH2],SMILES,CACTVS,3.341,153948,27379,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,153948,27379,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,153948,27379,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153948,27379,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,153949,27379,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,153949,27379,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,153949,27379,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,153949,27379,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,153949,27379,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,153949,27379,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,153949,27379,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154000,27382,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154000,27382,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154000,27382,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154000,27382,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154000,27382,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154000,27382,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154000,27382,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154001,27382,NH2
N,SMILES,ACDLabs,10.04,154001,27382,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154001,27382,NH2
[NH2],SMILES,CACTVS,3.341,154001,27382,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154001,27382,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154001,27382,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154001,27382,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154002,27382,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154002,27382,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154002,27382,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154002,27382,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154002,27382,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154002,27382,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154019,27383,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154019,27383,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154019,27383,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154019,27383,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154019,27383,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154019,27383,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154019,27383,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154020,27383,NH2
N,SMILES,ACDLabs,10.04,154020,27383,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154020,27383,NH2
[NH2],SMILES,CACTVS,3.341,154020,27383,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154020,27383,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154020,27383,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154020,27383,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154021,27383,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154021,27383,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154021,27383,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154021,27383,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154021,27383,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154021,27383,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154021,27383,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154039,27384,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154039,27384,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154039,27384,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154039,27384,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154039,27384,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154039,27384,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154039,27384,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154040,27384,NH2
N,SMILES,ACDLabs,10.04,154040,27384,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154040,27384,NH2
[NH2],SMILES,CACTVS,3.341,154040,27384,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154040,27384,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154040,27384,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154040,27384,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154041,27384,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154041,27384,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154041,27384,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154041,27384,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154041,27384,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154041,27384,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154041,27384,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154058,27385,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154058,27385,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154058,27385,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154058,27385,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154058,27385,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154058,27385,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154058,27385,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154059,27385,NH2
N,SMILES,ACDLabs,10.04,154059,27385,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154059,27385,NH2
[NH2],SMILES,CACTVS,3.341,154059,27385,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154059,27385,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154059,27385,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154059,27385,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154060,27385,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154060,27385,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154060,27385,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154060,27385,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154060,27385,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154060,27385,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154060,27385,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154077,27386,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154077,27386,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154077,27386,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154077,27386,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154077,27386,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154077,27386,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154077,27386,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154078,27386,NH2
N,SMILES,ACDLabs,10.04,154078,27386,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154078,27386,NH2
[NH2],SMILES,CACTVS,3.341,154078,27386,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154078,27386,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154078,27386,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154078,27386,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154079,27386,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154079,27386,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154079,27386,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154079,27386,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154079,27386,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154079,27386,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154079,27386,PCA
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,154097,27387,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,154097,27387,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,154097,27387,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,154097,27387,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,154097,27387,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,154097,27387,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,154097,27387,GDP
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154112,27388,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154112,27388,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154112,27388,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154112,27388,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154112,27388,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154112,27388,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154112,27388,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154113,27388,NH2
N,SMILES,ACDLabs,10.04,154113,27388,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154113,27388,NH2
[NH2],SMILES,CACTVS,3.341,154113,27388,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154113,27388,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154113,27388,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154113,27388,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154114,27388,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154114,27388,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154114,27388,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154114,27388,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154114,27388,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154114,27388,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154114,27388,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154131,27389,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154131,27389,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154131,27389,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154131,27389,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154131,27389,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154131,27389,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154131,27389,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154132,27389,NH2
N,SMILES,ACDLabs,10.04,154132,27389,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154132,27389,NH2
[NH2],SMILES,CACTVS,3.341,154132,27389,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154132,27389,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154132,27389,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154132,27389,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154133,27389,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154133,27389,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154133,27389,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154133,27389,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154133,27389,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154133,27389,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154133,27389,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154150,27390,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154150,27390,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154150,27390,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154150,27390,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154150,27390,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154150,27390,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154150,27390,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154151,27390,NH2
N,SMILES,ACDLabs,10.04,154151,27390,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154151,27390,NH2
[NH2],SMILES,CACTVS,3.341,154151,27390,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154151,27390,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154151,27390,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154151,27390,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154152,27390,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154152,27390,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154152,27390,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154152,27390,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154152,27390,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154152,27390,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154152,27390,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,154169,27391,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154169,27391,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,154169,27391,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,154169,27391,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154169,27391,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,154169,27391,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,154169,27391,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,154170,27391,NH2
N,SMILES,ACDLabs,10.04,154170,27391,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,154170,27391,NH2
[NH2],SMILES,CACTVS,3.341,154170,27391,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,154170,27391,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,154170,27391,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154170,27391,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,154171,27391,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154171,27391,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,154171,27391,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,154171,27391,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,154171,27391,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,154171,27391,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,154171,27391,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,154410,27404,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,154410,27404,CA
[Ca++],SMILES,CACTVS,3.341,154410,27404,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,154410,27404,CA
[Ca+2],SMILES,ACDLabs,10.04,154410,27404,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,154410,27404,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154410,27404,CA
InChI=1S/Mg/q+2,InChI,InChI,1.03,154489,27409,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,154489,27409,MG
[Mg++],SMILES,CACTVS,3.341,154489,27409,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,154489,27409,MG
[Mg+2],SMILES,ACDLabs,10.04,154489,27409,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,154489,27409,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154489,27409,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,154514,27410,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,154514,27410,MG
[Mg++],SMILES,CACTVS,3.341,154514,27410,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,154514,27410,MG
[Mg+2],SMILES,ACDLabs,10.04,154514,27410,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,154514,27410,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154514,27410,MG
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O,SMILES,OpenEye OEToolkits,1.5.0,154630,27417,SAM
C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,154630,27417,SAM
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154630,27417,SAM
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,154630,27417,SAM
"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1",InChI,InChI,1.03,154630,27417,SAM
MEFKEPWMEQBLKI-FCKMPRQPSA-N,InChIKey,InChI,1.03,154630,27417,SAM
[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,154630,27417,SAM
C(CO)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,154875,27434,HSE
C(CO)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154875,27434,HSE
"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,154875,27434,HSE
N[C@@H](CCO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,154875,27434,HSE
N[CH](CCO)C(O)=O,SMILES,CACTVS,3.341,154875,27434,HSE
O=C(O)C(N)CCO,SMILES,ACDLabs,10.04,154875,27434,HSE
UKAUYVFTDYCKQA-VKHMYHEASA-N,InChIKey,InChI,1.03,154875,27434,HSE
C1=C(C(C(C(C1N)O)O)O)CO,SMILES,OpenEye OEToolkits,1.7.6,154876,27434,HSD
C1=C([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,154876,27434,HSD
"InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1",InChI,InChI,1.03,154876,27434,HSD
N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,154876,27434,HSD
N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,154876,27434,HSD
OC1C(N)C=C(C(O)C1O)CO,SMILES,ACDLabs,12.01,154876,27434,HSD
XPHOBMULWMGEBA-JWXFUTCRSA-N,InChIKey,InChI,1.03,154876,27434,HSD
CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl,SMILES,OpenEye OEToolkits,1.5.0,154877,27434,PCB
CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,154877,27434,PCB
C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O,SMILES,CACTVS,3.341,154877,27434,PCB
C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,154877,27434,PCB
Clc2cc(c(Cl)cc2c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C)S(=O)(=O)C,SMILES,ACDLabs,10.04,154877,27434,PCB
"InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3",InChI,InChI,1.03,154877,27434,PCB
RDBKPLOYRMCFIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,154877,27434,PCB
InChI=1S/Zn/q+2,InChI,InChI,1.03,155075,27447,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,155075,27447,ZN
[Zn++],SMILES,CACTVS,3.341,155075,27447,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,155075,27447,ZN
[Zn+2],SMILES,ACDLabs,10.04,155075,27447,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,155075,27447,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155075,27447,ZN
"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",InChI,InChI,1.03,155184,27452,SAH
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155184,27452,SAH
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O,SMILES,CACTVS,3.341,155184,27452,SAH
O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,155184,27452,SAH
ZJUKTBDSGOFHSH-WFMPWKQPSA-N,InChIKey,InChI,1.03,155184,27452,SAH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,155617,27478,DTH
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,155184,27452,SAH
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155184,27452,SAH
InChI=1S/Zn/q+2,InChI,InChI,1.03,155300,27459,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,155300,27459,ZN
[Zn++],SMILES,CACTVS,3.341,155300,27459,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,155300,27459,ZN
[Zn+2],SMILES,ACDLabs,10.04,155300,27459,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,155300,27459,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155300,27459,ZN
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,155380,27463,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,155380,27463,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,155380,27463,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,155380,27463,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,155380,27463,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155380,27463,NAP
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.370,155411,27465,RET
CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.370,155411,27465,RET
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,155411,27465,RET
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,SMILES,OpenEye OEToolkits,1.7.0,155411,27465,RET
"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,155411,27465,RET
NCYCYZXNIZJOKI-OVSJKPMPSA-N,InChIKey,InChI,1.03,155411,27465,RET
O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,SMILES,ACDLabs,12.01,155411,27465,RET
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.385,155477,27469,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.385,155477,27469,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,155477,27469,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,155477,27469,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,155477,27469,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,155477,27469,FMN
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O,SMILES,ACDLabs,12.01,155477,27469,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.385,155494,27470,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.385,155494,27470,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,155494,27470,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,155494,27470,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,155494,27470,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,155494,27470,FMN
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O,SMILES,ACDLabs,12.01,155494,27470,FMN
CNC(Cc1ccccc1)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,155614,27478,ZAE
CN[C@H](Cc1ccccc1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155614,27478,ZAE
CN[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155614,27478,ZAE
CN[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,155614,27478,ZAE
"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1",InChI,InChI,1.03,155614,27478,ZAE
O=C(O)C(NC)Cc1ccccc1,SMILES,ACDLabs,10.04,155614,27478,ZAE
SCIFESDRCALIIM-SECBINFHSA-N,InChIKey,InChI,1.03,155614,27478,ZAE
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,155615,27478,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155615,27478,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,155615,27478,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155615,27478,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,155615,27478,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,155615,27478,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,155615,27478,DGN
AGPKZVBTJJNPAG-CRCLSJGQSA-N,InChIKey,InChI,1.03,155616,27478,28J
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,155616,27478,28J
CC[C@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,155616,27478,28J
CC[C@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,155616,27478,28J
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.385,155616,27478,28J
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,155616,27478,28J
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,12.01,155616,27478,28J
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,155617,27478,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,155617,27478,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155617,27478,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155617,27478,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,155617,27478,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,155617,27478,DTH
CNC(Cc1ccccc1)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,155632,27479,ZAE
CN[C@H](Cc1ccccc1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155632,27479,ZAE
CN[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155632,27479,ZAE
CN[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,155632,27479,ZAE
"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1",InChI,InChI,1.03,155632,27479,ZAE
O=C(O)C(NC)Cc1ccccc1,SMILES,ACDLabs,10.04,155632,27479,ZAE
SCIFESDRCALIIM-SECBINFHSA-N,InChIKey,InChI,1.03,155632,27479,ZAE
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,155633,27479,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155633,27479,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,155633,27479,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155633,27479,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,155633,27479,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,155633,27479,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,155633,27479,DGN
AGPKZVBTJJNPAG-CRCLSJGQSA-N,InChIKey,InChI,1.03,155634,27479,28J
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,155634,27479,28J
CC[C@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,155634,27479,28J
CC[C@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,155634,27479,28J
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.385,155634,27479,28J
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,155634,27479,28J
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,12.01,155634,27479,28J
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,155635,27479,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,155635,27479,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155635,27479,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155635,27479,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,155635,27479,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,155635,27479,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,155635,27479,DTH
CNC(Cc1ccccc1)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,155650,27480,ZAE
CN[C@H](Cc1ccccc1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155650,27480,ZAE
CN[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155650,27480,ZAE
CN[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,155650,27480,ZAE
"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1",InChI,InChI,1.03,155650,27480,ZAE
O=C(O)C(NC)Cc1ccccc1,SMILES,ACDLabs,10.04,155650,27480,ZAE
SCIFESDRCALIIM-SECBINFHSA-N,InChIKey,InChI,1.03,155650,27480,ZAE
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,155651,27480,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155651,27480,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,155651,27480,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155651,27480,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,155651,27480,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,155651,27480,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,155651,27480,DGN
AGPKZVBTJJNPAG-CRCLSJGQSA-N,InChIKey,InChI,1.03,155652,27480,28J
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,155652,27480,28J
CC[C@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,155652,27480,28J
CC[C@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,155652,27480,28J
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.385,155652,27480,28J
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,155652,27480,28J
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,12.01,155652,27480,28J
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,155653,27480,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,155653,27480,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155653,27480,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155653,27480,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,155653,27480,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,155653,27480,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,155653,27480,DTH
InChI=1/H3N/h1H3,InChI,InChI,1.02b,155730,27485,NH2
N,SMILES,ACDLabs,10.04,155730,27485,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,155730,27485,NH2
[NH2],SMILES,CACTVS,3.341,155730,27485,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,155730,27485,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,155730,27485,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155730,27485,NH2
InChI=1S/Cu/q+2,InChI,InChI,1.03,155825,27493,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,155825,27493,CU
[Cu++],SMILES,CACTVS,3.341,155825,27493,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,155825,27493,CU
[Cu+2],SMILES,ACDLabs,10.04,155825,27493,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,155825,27493,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155825,27493,CU
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,155864,27495,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,155864,27495,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,155864,27495,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,155864,27495,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,155864,27495,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,155864,27495,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,155864,27495,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,156539,27538,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,156539,27538,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,156539,27538,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,156539,27538,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,156539,27538,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,156539,27538,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,156539,27538,TPO
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,156818,27556,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,156818,27556,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,156818,27556,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,156818,27556,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,156818,27556,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,156818,27556,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,156818,27556,HEM
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,2.0.6,156900,27561,XC5
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,156900,27561,XC5
"InChI=1S/C10H18N3O12P3/c11-8-1-2-13(10(15)12-8)9-3-6(14)7(24-9)4-23-26(16,17)5-27(18,19)25-28(20,21)22/h1-2,6-7,9,14H,3-5H2,(H,16,17)(H,18,19)(H2,11,12,15)(H2,20,21,22)/t6-,7+,9+/m0/s1",InChI,InChI,1.03,156900,27561,XC5
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.385,156900,27561,XC5
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2,SMILES,CACTVS,3.385,156900,27561,XC5
P(=O)(O)(CP(O)(OP(=O)(O)O)=O)OCC2C(CC(N1C=CC(=NC1=O)N)O2)O,SMILES,ACDLabs,12.01,156900,27561,XC5
YSCOIIOUWFAHFY-LKEWCRSYSA-N,InChIKey,InChI,1.03,156900,27561,XC5
InChI=1S/Zn/q+2,InChI,InChI,1.03,156946,27564,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,156946,27564,ZN
[Zn++],SMILES,CACTVS,3.341,156946,27564,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,156946,27564,ZN
[Zn+2],SMILES,ACDLabs,10.04,156946,27564,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,156946,27564,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,156946,27564,ZN
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,156979,27566,NIL
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,156979,27566,NIL
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F,SMILES,CACTVS,3.341,156979,27566,NIL
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.341,156979,27566,NIL
FC(F)(F)c1cc(cc(c1)n2cc(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn4)c5)C,SMILES,ACDLabs,10.04,156979,27566,NIL
HHZIURLSWUIHRB-UHFFFAOYSA-N,InChIKey,InChI,1.03,156979,27566,NIL
"InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)",InChI,InChI,1.03,156979,27566,NIL
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,157075,27572,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,157075,27572,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,157075,27572,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157075,27572,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,157075,27572,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,157075,27572,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,157075,27572,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,157076,27572,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,157076,27572,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157076,27572,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,157076,27572,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,157076,27572,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,157076,27572,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,157076,27572,DAL
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,157077,27572,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157077,27572,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,157077,27572,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,157077,27572,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,157077,27572,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,157077,27572,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,157077,27572,DHA
BTCSSZJGUNDROE-UHFFFAOYSA-N,InChIKey,InChI,1.03,157078,27572,ABU
C(CC(=O)O)CN,SMILES,OpenEye OEToolkits,1.7.0,157078,27572,ABU
C(CC(=O)O)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,157078,27572,ABU
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",InChI,InChI,1.03,157078,27572,ABU
NCCCC(O)=O,SMILES,CACTVS,3.370,157078,27572,ABU
NCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,157078,27572,ABU
O=C(O)CCCN,SMILES,ACDLabs,12.01,157078,27572,ABU
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,157079,27572,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,157079,27572,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,157079,27572,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,157079,27572,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,157079,27572,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,157079,27572,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,157079,27572,DBB
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,157080,27572,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,157080,27572,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,157080,27572,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,157080,27572,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,157080,27572,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,157080,27572,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,157080,27572,NAG
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,157081,27572,MUB
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,157081,27572,MUB
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157081,27572,MUB
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,157081,27572,MUB
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1",InChI,InChI,1.03,157081,27572,MUB
MNLRQHMNZILYPY-MDMHTWEWSA-N,InChIKey,InChI,1.03,157081,27572,MUB
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,157081,27572,MUB
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,157082,27572,FGA
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,157082,27572,FGA
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,157082,27572,FGA
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,157082,27572,FGA
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,157082,27572,FGA
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,157082,27572,FGA
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,157082,27572,FGA
InChI=1S/Mg/q+2,InChI,InChI,1.03,157161,27577,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,157161,27577,MG
[Mg++],SMILES,CACTVS,3.341,157161,27577,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,157161,27577,MG
[Mg+2],SMILES,ACDLabs,10.04,157161,27577,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,157161,27577,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157161,27577,MG
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,157162,27577,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,157162,27577,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,157162,27577,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,157162,27577,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,157162,27577,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,157162,27577,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,157162,27577,GDP
InChI=1S/Zn/q+2,InChI,InChI,1.03,157621,27606,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,157621,27606,ZN
[Zn++],SMILES,CACTVS,3.341,157621,27606,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,157621,27606,ZN
[Zn+2],SMILES,ACDLabs,10.04,157621,27606,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,157621,27606,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157621,27606,ZN
"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",InChI,InChI,1.03,157713,27612,APR
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,157713,27612,APR
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,157713,27612,APR
O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O,SMILES,ACDLabs,10.04,157713,27612,APR
SRNWOUGRCWSEMX-KEOHHSTQSA-N,InChIKey,InChI,1.03,157713,27612,APR
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,157713,27612,APR
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,157713,27612,APR
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,158141,27638,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,158141,27638,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158141,27638,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,158141,27638,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,158141,27638,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,158141,27638,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,158141,27638,OLA
InChI=1S/Mg/q+2,InChI,InChI,1.03,158263,27646,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,158263,27646,MG
[Mg++],SMILES,CACTVS,3.341,158263,27646,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,158263,27646,MG
[Mg+2],SMILES,ACDLabs,10.04,158263,27646,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,158263,27646,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158263,27646,MG
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,158264,27646,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,158264,27646,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,158264,27646,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,158264,27646,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,158264,27646,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,158264,27646,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,158264,27646,GDP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,158285,27647,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,158285,27647,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158285,27647,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,158285,27647,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,158285,27647,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,158285,27647,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,158285,27647,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,158286,27647,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,158286,27647,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158286,27647,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,158286,27647,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,158286,27647,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,158286,27647,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,158286,27647,TPO
InChI=1S/Zn/q+2,InChI,InChI,1.03,158382,27654,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,158382,27654,ZN
[Zn++],SMILES,CACTVS,3.341,158382,27654,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,158382,27654,ZN
[Zn+2],SMILES,ACDLabs,10.04,158382,27654,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,158382,27654,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158382,27654,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,158400,27655,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,158400,27655,ZN
[Zn++],SMILES,CACTVS,3.341,158400,27655,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,158400,27655,ZN
[Zn+2],SMILES,ACDLabs,10.04,158400,27655,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,158400,27655,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158400,27655,ZN
InChI=1S/2Fe.2S,InChI,InChI,1.03,158634,27673,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,158634,27673,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,158634,27673,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,158634,27673,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,158634,27673,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,158634,27673,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,158634,27673,FES
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,159184,27711,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,159184,27711,CA
[Ca++],SMILES,CACTVS,3.341,159184,27711,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,159184,27711,CA
[Ca+2],SMILES,ACDLabs,10.04,159184,27711,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,159184,27711,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159184,27711,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,159203,27712,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,159203,27712,CA
[Ca++],SMILES,CACTVS,3.341,159203,27712,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,159203,27712,CA
[Ca+2],SMILES,ACDLabs,10.04,159203,27712,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,159203,27712,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159203,27712,CA
InChI=1S/Mg/q+2,InChI,InChI,1.03,159301,27718,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,159301,27718,MG
[Mg++],SMILES,CACTVS,3.341,159301,27718,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,159301,27718,MG
[Mg+2],SMILES,ACDLabs,10.04,159301,27718,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,159301,27718,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159301,27718,MG
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,159302,27718,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,159302,27718,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,159302,27718,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,159302,27718,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,159302,27718,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,159302,27718,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,159302,27718,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,159320,27719,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,159320,27719,MG
[Mg++],SMILES,CACTVS,3.341,159320,27719,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,159320,27719,MG
[Mg+2],SMILES,ACDLabs,10.04,159320,27719,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,159320,27719,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159320,27719,MG
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,159321,27719,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,159321,27719,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,159321,27719,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,159321,27719,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,159321,27719,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,159321,27719,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,159321,27719,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,159339,27720,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,159339,27720,MG
[Mg++],SMILES,CACTVS,3.341,159339,27720,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,159339,27720,MG
[Mg+2],SMILES,ACDLabs,10.04,159339,27720,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,159339,27720,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159339,27720,MG
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,159340,27720,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,159340,27720,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,159340,27720,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,159340,27720,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,159340,27720,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,159340,27720,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,159340,27720,GDP
"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,159482,27726,GSP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,159482,27726,GSP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O,SMILES,CACTVS,3.341,159482,27726,GSP
S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,159482,27726,GSP
XOFLBQFBSOEHOG-UUOKFMHZSA-N,InChIKey,InChI,1.03,159482,27726,GSP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,159482,27726,GSP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159482,27726,GSP
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,159499,27728,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,159499,27728,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,159499,27728,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,159499,27728,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,159499,27728,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,159499,27728,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,159499,27728,ABA
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,159500,27728,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159500,27728,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,159500,27728,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,159500,27728,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,159500,27728,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,159500,27728,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,159500,27728,NLE
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,159534,27730,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,159534,27730,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,159534,27730,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,159534,27730,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,159534,27730,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,159534,27730,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,159534,27730,ABA
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,159535,27730,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159535,27730,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,159535,27730,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,159535,27730,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,159535,27730,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,159535,27730,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,159535,27730,NLE
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC,SMILES,OpenEye OEToolkits,1.5.0,159575,27733,FK5
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC,SMILES_CANONICAL,CACTVS,3.341,159575,27733,FK5
CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC,SMILES,CACTVS,3.341,159575,27733,FK5
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159575,27733,FK5
"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",InChI,InChI,1.03,159575,27733,FK5
O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C,SMILES,ACDLabs,10.04,159575,27733,FK5
QJJXYPPXXYFBGM-LFZNUXCKSA-N,InChIKey,InChI,1.03,159575,27733,FK5
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC,SMILES,OpenEye OEToolkits,1.5.0,159619,27737,FK5
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC,SMILES_CANONICAL,CACTVS,3.341,159619,27737,FK5
CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC,SMILES,CACTVS,3.341,159619,27737,FK5
FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,160580,27800,SAR
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159619,27737,FK5
"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",InChI,InChI,1.03,159619,27737,FK5
O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C,SMILES,ACDLabs,10.04,159619,27737,FK5
QJJXYPPXXYFBGM-LFZNUXCKSA-N,InChIKey,InChI,1.03,159619,27737,FK5
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC,SMILES,OpenEye OEToolkits,1.5.0,159663,27739,FK5
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC,SMILES_CANONICAL,CACTVS,3.341,159663,27739,FK5
CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC,SMILES,CACTVS,3.341,159663,27739,FK5
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159663,27739,FK5
"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",InChI,InChI,1.03,159663,27739,FK5
O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C,SMILES,ACDLabs,10.04,159663,27739,FK5
QJJXYPPXXYFBGM-LFZNUXCKSA-N,InChIKey,InChI,1.03,159663,27739,FK5
AHQFCPOIMVMDEZ-UNISNWAASA-N,InChIKey,InChI,1.03,159822,27752,BMT
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,159822,27752,BMT
CC=CCC(C)C(C(C(=O)O)NC)O,SMILES,OpenEye OEToolkits,1.7.2,159822,27752,BMT
CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,159822,27752,BMT
CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O,SMILES,CACTVS,3.370,159822,27752,BMT
"InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1",InChI,InChI,1.03,159822,27752,BMT
O=C(O)C(NC)C(O)C(C/C=C/C)C,SMILES,ACDLabs,12.01,159822,27752,BMT
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,159823,27752,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,159823,27752,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159823,27752,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,159823,27752,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,159823,27752,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,159823,27752,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,159823,27752,DAL
CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,159824,27752,SAR
CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,159824,27752,SAR
CNCC(O)=O,SMILES,CACTVS,3.370,159824,27752,SAR
CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,159824,27752,SAR
FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,159824,27752,SAR
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",InChI,InChI,1.03,159824,27752,SAR
O=C(O)CNC,SMILES,ACDLabs,12.01,159824,27752,SAR
CC(C)CC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,159825,27752,MLE
CC(C)C[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,159825,27752,MLE
CN[C@@H](CC(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,159825,27752,MLE
CN[CH](CC(C)C)C(O)=O,SMILES,CACTVS,3.370,159825,27752,MLE
"InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,159825,27752,MLE
O=C(O)C(NC)CC(C)C,SMILES,ACDLabs,12.01,159825,27752,MLE
XJODGRWDFZVTKW-LURJTMIESA-N,InChIKey,InChI,1.03,159825,27752,MLE
AKCRVYNORCOYQT-YFKPBYRVSA-N,InChIKey,InChI,1.03,159826,27752,MVA
CC(C)C(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,159826,27752,MVA
CC(C)[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,159826,27752,MVA
CN[C@@H](C(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,159826,27752,MVA
CN[CH](C(C)C)C(O)=O,SMILES,CACTVS,3.370,159826,27752,MVA
"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,159826,27752,MVA
O=C(O)C(NC)C(C)C,SMILES,ACDLabs,12.01,159826,27752,MVA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,159889,27756,NH2
N,SMILES,ACDLabs,10.04,159889,27756,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,159889,27756,NH2
[NH2],SMILES,CACTVS,3.341,159889,27756,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,159889,27756,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,159889,27756,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159889,27756,NH2
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,159990,27764,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,159990,27764,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,159990,27764,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,159990,27764,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,159990,27764,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,159990,27764,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,159990,27764,SEP
AHQFCPOIMVMDEZ-UNISNWAASA-N,InChIKey,InChI,1.03,160196,27779,BMT
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,160196,27779,BMT
CC=CCC(C)C(C(C(=O)O)NC)O,SMILES,OpenEye OEToolkits,1.7.2,160196,27779,BMT
CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,160196,27779,BMT
CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O,SMILES,CACTVS,3.370,160196,27779,BMT
WHUUTDBJXJRKMK-VKHMYHEASA-N,InChIKey,InChI,1.03,161198,27842,GLU
"InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1",InChI,InChI,1.03,160196,27779,BMT
O=C(O)C(NC)C(O)C(C/C=C/C)C,SMILES,ACDLabs,12.01,160196,27779,BMT
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,160197,27779,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,160197,27779,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160197,27779,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,160197,27779,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,160197,27779,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,160197,27779,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,160197,27779,DAL
CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,160198,27779,SAR
CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,160198,27779,SAR
CNCC(O)=O,SMILES,CACTVS,3.370,160198,27779,SAR
CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,160198,27779,SAR
FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,160198,27779,SAR
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",InChI,InChI,1.03,160198,27779,SAR
O=C(O)CNC,SMILES,ACDLabs,12.01,160198,27779,SAR
CC(C)CC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,160199,27779,MLE
CC(C)C[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,160199,27779,MLE
CN[C@@H](CC(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,160199,27779,MLE
CN[CH](CC(C)C)C(O)=O,SMILES,CACTVS,3.370,160199,27779,MLE
"InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,160199,27779,MLE
O=C(O)C(NC)CC(C)C,SMILES,ACDLabs,12.01,160199,27779,MLE
XJODGRWDFZVTKW-LURJTMIESA-N,InChIKey,InChI,1.03,160199,27779,MLE
AKCRVYNORCOYQT-YFKPBYRVSA-N,InChIKey,InChI,1.03,160200,27779,MVA
CC(C)C(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,160200,27779,MVA
CC(C)[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,160200,27779,MVA
CN[C@@H](C(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,160200,27779,MVA
CN[CH](C(C)C)C(O)=O,SMILES,CACTVS,3.370,160200,27779,MVA
"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,160200,27779,MVA
O=C(O)C(NC)C(C)C,SMILES,ACDLabs,12.01,160200,27779,MVA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,160347,27787,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,160347,27787,CA
[Ca++],SMILES,CACTVS,3.341,160347,27787,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,160347,27787,CA
[Ca+2],SMILES,ACDLabs,10.04,160347,27787,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,160347,27787,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160347,27787,CA
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,160472,27794,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,160472,27794,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,160472,27794,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,160472,27794,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,160472,27794,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,160472,27794,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,160472,27794,GTP
InChI=1S/Mg/q+2,InChI,InChI,1.03,160473,27794,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,160473,27794,MG
[Mg++],SMILES,CACTVS,3.341,160473,27794,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,160473,27794,MG
[Mg+2],SMILES,ACDLabs,10.04,160473,27794,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,160473,27794,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160473,27794,MG
CC(C(=O)O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,2.0.7,160532,27797,RF9
C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,160532,27797,RF9
C[C@H](C(=O)O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,160532,27797,RF9
C[CH](NCCCC[CH](N)C(O)=O)C(O)=O,SMILES,CACTVS,3.385,160532,27797,RF9
"InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1",InChI,InChI,1.03,160532,27797,RF9
NC(CCCCNC(C)C(O)=O)C(O)=O,SMILES,ACDLabs,12.01,160532,27797,RF9
XCYPSOHOIAZISD-RQJHMYQMSA-N,InChIKey,InChI,1.03,160532,27797,RF9
AHQFCPOIMVMDEZ-UNISNWAASA-N,InChIKey,InChI,1.03,160578,27800,BMT
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,160578,27800,BMT
CC=CCC(C)C(C(C(=O)O)NC)O,SMILES,OpenEye OEToolkits,1.7.2,160578,27800,BMT
CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,160578,27800,BMT
CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O,SMILES,CACTVS,3.370,160578,27800,BMT
"InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1",InChI,InChI,1.03,160578,27800,BMT
O=C(O)C(NC)C(O)C(C/C=C/C)C,SMILES,ACDLabs,12.01,160578,27800,BMT
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,160579,27800,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,160579,27800,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160579,27800,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,160579,27800,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,160579,27800,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,160579,27800,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,160579,27800,DAL
CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,160580,27800,SAR
CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,160580,27800,SAR
CNCC(O)=O,SMILES,CACTVS,3.370,160580,27800,SAR
CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,160580,27800,SAR
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",InChI,InChI,1.03,160580,27800,SAR
O=C(O)CNC,SMILES,ACDLabs,12.01,160580,27800,SAR
CC(C)CC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,160581,27800,MLE
CC(C)C[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,160581,27800,MLE
CN[C@@H](CC(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,160581,27800,MLE
CN[CH](CC(C)C)C(O)=O,SMILES,CACTVS,3.370,160581,27800,MLE
"InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,160581,27800,MLE
O=C(O)C(NC)CC(C)C,SMILES,ACDLabs,12.01,160581,27800,MLE
XJODGRWDFZVTKW-LURJTMIESA-N,InChIKey,InChI,1.03,160581,27800,MLE
AKCRVYNORCOYQT-YFKPBYRVSA-N,InChIKey,InChI,1.03,160582,27800,MVA
CC(C)C(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,160582,27800,MVA
CC(C)[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,160582,27800,MVA
CN[C@@H](C(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,160582,27800,MVA
CN[CH](C(C)C)C(O)=O,SMILES,CACTVS,3.370,160582,27800,MVA
"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,160582,27800,MVA
O=C(O)C(NC)C(C)C,SMILES,ACDLabs,12.01,160582,27800,MVA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,160757,27812,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,160757,27812,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160757,27812,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,160757,27812,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,160757,27812,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,160757,27812,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,160757,27812,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,160758,27812,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,160758,27812,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160758,27812,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,160758,27812,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,160758,27812,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,160758,27812,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,160758,27812,TPO
InChI=1S/Mg/q+2,InChI,InChI,1.03,160917,27825,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,160917,27825,MG
[Mg++],SMILES,CACTVS,3.341,160917,27825,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,160917,27825,MG
[Mg+2],SMILES,ACDLabs,10.04,160917,27825,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,160917,27825,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160917,27825,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,160939,27826,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,160939,27826,MG
[Mg++],SMILES,CACTVS,3.341,160939,27826,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,160939,27826,MG
[Mg+2],SMILES,ACDLabs,10.04,160939,27826,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,160939,27826,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,160939,27826,MG
FMBJYDTZYGCAIN-UHFFFAOYSA-N,InChIKey,InChI,1.03,160940,27826,Y55
"InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2",InChI,InChI,1.03,160940,27826,Y55
N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3,SMILES,ACDLabs,12.01,160940,27826,Y55
ON1C(=O)Cc2ccc(cc2C1=O)c3occc3,SMILES,CACTVS,3.385,160940,27826,Y55
ON1C(=O)Cc2ccc(cc2C1=O)c3occc3,SMILES_CANONICAL,CACTVS,3.385,160940,27826,Y55
c1cc(oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O,SMILES,OpenEye OEToolkits,2.0.6,160940,27826,Y55
c1cc(oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,160940,27826,Y55
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",InChI,InChI,1.03,161007,27830,TRP
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161007,27830,TRP
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,161007,27830,TRP
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,161007,27830,TRP
QIVBCDIJIAJPQS-VIFPVBQESA-N,InChIKey,InChI,1.03,161007,27830,TRP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,161007,27830,TRP
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161007,27830,TRP
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,161162,27840,GLU
C(CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,161162,27840,GLU
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,161162,27840,GLU
N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,161162,27840,GLU
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,161162,27840,GLU
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,161162,27840,GLU
WHUUTDBJXJRKMK-VKHMYHEASA-N,InChIKey,InChI,1.03,161162,27840,GLU
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,161180,27841,GLU
C(CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,161180,27841,GLU
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,161180,27841,GLU
N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,161180,27841,GLU
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,161180,27841,GLU
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,161180,27841,GLU
WHUUTDBJXJRKMK-VKHMYHEASA-N,InChIKey,InChI,1.03,161180,27841,GLU
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,161198,27842,GLU
C(CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,161198,27842,GLU
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,161198,27842,GLU
N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,161198,27842,GLU
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,161198,27842,GLU
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,161198,27842,GLU
CC(=C)C1CNC(C1CC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,161218,27843,KAI
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161218,27843,KAI
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161218,27843,KAI
CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,161218,27843,KAI
"InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1",InChI,InChI,1.03,161218,27843,KAI
O=C(O)C1NCC(\C(=C)C)C1CC(=O)O,SMILES,ACDLabs,10.04,161218,27843,KAI
VLSMHEGGTFMBBZ-OOZYFLPDSA-N,InChIKey,InChI,1.03,161218,27843,KAI
"InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",InChI,InChI,1.03,161361,27853,C2E
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES_CANONICAL,CACTVS,3.352,161361,27853,C2E
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES,CACTVS,3.352,161361,27853,C2E
O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N,SMILES,ACDLabs,11.02,161361,27853,C2E
PKFDLKSEZWEFGL-MHARETSRSA-N,InChIKey,InChI,1.03,161361,27853,C2E
c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,161361,27853,C2E
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,161361,27853,C2E
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,161380,27854,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,161380,27854,CA
[Ca++],SMILES,CACTVS,3.341,161380,27854,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,161380,27854,CA
[Ca+2],SMILES,ACDLabs,10.04,161380,27854,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,161380,27854,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161380,27854,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,161536,27865,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,161536,27865,CA
[Ca++],SMILES,CACTVS,3.341,161536,27865,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,161536,27865,CA
[Ca+2],SMILES,ACDLabs,10.04,161536,27865,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,161536,27865,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161536,27865,CA
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,161601,27869,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,161601,27869,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,161601,27869,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,161601,27869,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,161601,27869,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,161601,27869,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,161601,27869,HEM
CC=O,SMILES,CACTVS,3.341,161655,27873,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,161655,27873,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,161655,27873,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161655,27873,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,161655,27873,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,161655,27873,ACE
O=CC,SMILES,ACDLabs,10.04,161655,27873,ACE
CSCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,161656,27873,MED
CSCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161656,27873,MED
CSCC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161656,27873,MED
CSCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,161656,27873,MED
FFEARJCKVFRZRR-SCSAIBSYSA-N,InChIKey,InChI,1.03,161656,27873,MED
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,161656,27873,MED
O=C(O)C(N)CCSC,SMILES,ACDLabs,10.04,161656,27873,MED
CC(C)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,161657,27873,DLE
CC(C)C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161657,27873,DLE
CC(C)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161657,27873,DLE
CC(C)C[CH](N)C(O)=O,SMILES,CACTVS,3.341,161657,27873,DLE
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,161657,27873,DLE
O=C(O)C(N)CC(C)C,SMILES,ACDLabs,10.04,161657,27873,DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N,InChIKey,InChI,1.03,161657,27873,DLE
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,161658,27873,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161658,27873,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,161658,27873,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,161658,27873,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,161658,27873,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,161658,27873,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161658,27873,DTR
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,161659,27873,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161659,27873,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,161659,27873,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161659,27873,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,161659,27873,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,161659,27873,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,161659,27873,DCY
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,161660,27873,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161660,27873,DSG
DCXYFEDJOCDNAF-UWTATZPHSA-N,InChIKey,InChI,1.03,161660,27873,DSG
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,161660,27873,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161660,27873,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,161660,27873,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,161660,27873,DSG
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,161661,27873,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161661,27873,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,161661,27873,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,161661,27873,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161661,27873,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,161661,27873,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,161661,27873,DLY
InChI=1/H3N/h1H3,InChI,InChI,1.02b,161662,27873,NH2
N,SMILES,ACDLabs,10.04,161662,27873,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,161662,27873,NH2
[NH2],SMILES,CACTVS,3.341,161662,27873,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,161662,27873,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,161662,27873,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161662,27873,NH2
"InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",InChI,InChI,1.03,161730,27876,C2E
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES_CANONICAL,CACTVS,3.352,161730,27876,C2E
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES,CACTVS,3.352,161730,27876,C2E
O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N,SMILES,ACDLabs,11.02,161730,27876,C2E
PKFDLKSEZWEFGL-MHARETSRSA-N,InChIKey,InChI,1.03,161730,27876,C2E
c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,161730,27876,C2E
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,161730,27876,C2E
InChI=1S/Mg/q+2,InChI,InChI,1.03,161783,27879,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,161783,27879,MG
[Mg++],SMILES,CACTVS,3.341,161783,27879,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,161783,27879,MG
[Mg+2],SMILES,ACDLabs,10.04,161783,27879,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,161783,27879,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161783,27879,MG
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,161784,27879,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,161784,27879,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,161784,27879,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,161784,27879,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,161784,27879,ADP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,161784,27879,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161784,27879,ADP
F[Al-](F)(F)F,SMILES,ACDLabs,10.04,161785,27879,ALF
F[Al-](F)(F)F,SMILES,CACTVS,3.341,161785,27879,ALF
F[Al-](F)(F)F,SMILES,OpenEye OEToolkits,1.5.0,161785,27879,ALF
F[Al-](F)(F)F,SMILES_CANONICAL,CACTVS,3.341,161785,27879,ALF
F[Al-](F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161785,27879,ALF
InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4,InChI,InChI,1.03,161785,27879,ALF
UYOMQIYKOOHAMK-UHFFFAOYSA-J,InChIKey,InChI,1.03,161785,27879,ALF
InChI=1S/Zn/q+2,InChI,InChI,1.03,161802,27880,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,161802,27880,ZN
[Zn++],SMILES,CACTVS,3.341,161802,27880,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,161802,27880,ZN
[Zn+2],SMILES,ACDLabs,10.04,161802,27880,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,161802,27880,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161802,27880,ZN
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,161866,27884,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,161866,27884,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161866,27884,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,161866,27884,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161866,27884,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,161866,27884,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,161866,27884,SEP
C1C2N(C1=O)C(C(=CCO)O2)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,161945,27890,J01
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,161945,27890,J01
HZZVJAQRINQKSD-PBFISZAISA-N,InChIKey,InChI,1.03,161945,27890,J01
"InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1",InChI,InChI,1.03,161945,27890,J01
O=C2N1C(C(/OC1C2)=C/CO)C(=O)O,SMILES,ACDLabs,10.04,161945,27890,J01
OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O,SMILES,CACTVS,3.341,161945,27890,J01
OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,161945,27890,J01
InChI=1S/Mg/q+2,InChI,InChI,1.03,162219,27920,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,162219,27920,MG
[Mg++],SMILES,CACTVS,3.341,162219,27920,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,162219,27920,MG
[Mg+2],SMILES,ACDLabs,10.04,162219,27920,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,162219,27920,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,162219,27920,MG
C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N,SMILES,OpenEye OEToolkits,1.7.6,162352,27929,NXL
C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,162352,27929,NXL
"InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1",InChI,InChI,1.03,162352,27929,NXL
NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.385,162352,27929,NXL
NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O,SMILES,CACTVS,3.385,162352,27929,NXL
O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O,SMILES,ACDLabs,12.01,162352,27929,NXL
WJDGWXPPFHLLNL-RITPCOANSA-N,InChIKey,InChI,1.03,162352,27929,NXL
InChI=1S/Zn/q+2,InChI,InChI,1.03,162405,27932,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,162405,27932,ZN
[Zn++],SMILES,CACTVS,3.341,162405,27932,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,162405,27932,ZN
[Zn+2],SMILES,ACDLabs,10.04,162405,27932,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,162405,27932,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,162405,27932,ZN
C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C,SMILES,ACDLabs,12.01,162500,27946,REA
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,162500,27946,REA
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.7.6,162500,27946,REA
CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1,SMILES,CACTVS,3.385,162500,27946,REA
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1,SMILES_CANONICAL,CACTVS,3.385,162500,27946,REA
"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",InChI,InChI,1.03,162500,27946,REA
SHGAZHPCJJPHSC-YCNIQYBTSA-N,InChIKey,InChI,1.03,162500,27946,REA
ADVPTQAUNPRNPO-REOHCLBHSA-N,InChIKey,InChI,1.03,162515,27947,CSD
C(C(C(=O)O)N)S(=O)O,SMILES,OpenEye OEToolkits,1.7.6,162515,27947,CSD
C([C@@H](C(=O)O)N)[S@@](=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,162515,27947,CSD
"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",InChI,InChI,1.03,162515,27947,CSD
N[C@@H](C[S](O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,162515,27947,CSD
N[CH](C[S](O)=O)C(O)=O,SMILES,CACTVS,3.385,162515,27947,CSD
O=C(O)C(N)CS(=O)O,SMILES,ACDLabs,12.01,162515,27947,CSD
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,162628,27954,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,162628,27954,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,162628,27954,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,162628,27954,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,162628,27954,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,162628,27954,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,162628,27954,ATP
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,162729,27960,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,162729,27960,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,162729,27960,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,162729,27960,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,162729,27960,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,162729,27960,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,162729,27960,DSN
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,162965,27976,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,162965,27976,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,162965,27976,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,162965,27976,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,162965,27976,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,162965,27976,NAP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,163066,27981,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,163066,27981,CA
[Ca++],SMILES,CACTVS,3.341,163066,27981,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,163066,27981,CA
[Ca+2],SMILES,ACDLabs,10.04,163066,27981,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,163066,27981,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163066,27981,CA
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O,SMILES,ACDLabs,12.01,163155,27987,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES,CACTVS,3.385,163155,27987,HEM
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C,SMILES_CANONICAL,CACTVS,3.385,163155,27987,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,163155,27987,HEM
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,163155,27987,HEM
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,163155,27987,HEM
KABFMIBPWCXCRK-RGGAHWMASA-L,InChIKey,InChI,1.03,163155,27987,HEM
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,163286,27995,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,163286,27995,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163286,27995,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,163286,27995,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,163286,27995,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,163286,27995,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,163286,27995,SEP
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,163287,27995,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,163287,27995,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163287,27995,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,163287,27995,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,163287,27995,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,163287,27995,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,163287,27995,TPO
InChI=1S/2Fe.2S,InChI,InChI,1.03,163412,28002,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,163412,28002,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,163412,28002,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,163412,28002,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,163412,28002,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163412,28002,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,163412,28002,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,163429,28003,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,163429,28003,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,163429,28003,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,163429,28003,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,163429,28003,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163429,28003,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,163429,28003,FES
InChI=1S/Zn/q+2,InChI,InChI,1.03,163479,28011,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,163479,28011,ZN
[Zn++],SMILES,CACTVS,3.341,163479,28011,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,163479,28011,ZN
[Zn+2],SMILES,ACDLabs,10.04,163479,28011,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,163479,28011,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163479,28011,ZN
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,163515,28015,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,163515,28015,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,163515,28015,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,163515,28015,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,163515,28015,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,163515,28015,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,163515,28015,GTP
InChI=1S/Mg/q+2,InChI,InChI,1.03,163516,28015,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,163516,28015,MG
[Mg++],SMILES,CACTVS,3.341,163516,28015,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,163516,28015,MG
[Mg+2],SMILES,ACDLabs,10.04,163516,28015,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,163516,28015,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163516,28015,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,163567,28019,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,163567,28019,ZN
[Zn++],SMILES,CACTVS,3.341,163567,28019,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,163567,28019,ZN
[Zn+2],SMILES,ACDLabs,10.04,163567,28019,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,163567,28019,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163567,28019,ZN
CC=O,SMILES,CACTVS,3.341,163583,2802,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,163583,2802,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,163583,2802,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163583,2802,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,163583,2802,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,163583,2802,ACE
O=CC,SMILES,ACDLabs,10.04,163583,2802,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,163584,2802,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163584,2802,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,163584,2802,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,163584,2802,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,163584,2802,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,163584,2802,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,163584,2802,AIB
c1ccc(cc1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,163585,2802,PHL
c1ccc(cc1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163585,2802,PHL
"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",InChI,InChI,1.03,163585,2802,PHL
N[C@H](CO)Cc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,163585,2802,PHL
N[CH](CO)Cc1ccccc1,SMILES,CACTVS,3.341,163585,2802,PHL
OCC(N)Cc1ccccc1,SMILES,ACDLabs,10.04,163585,2802,PHL
STVVMTBJNDTZBF-VIFPVBQESA-N,InChIKey,InChI,1.03,163585,2802,PHL
InChI=1S/Zn/q+2,InChI,InChI,1.03,163600,28020,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,163600,28020,ZN
[Zn++],SMILES,CACTVS,3.341,163600,28020,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,163600,28020,ZN
[Zn+2],SMILES,ACDLabs,10.04,163600,28020,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,163600,28020,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163600,28020,ZN
InChI=1S/Mg/q+2,InChI,InChI,1.03,163618,28021,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,163618,28021,MG
[Mg++],SMILES,CACTVS,3.341,163618,28021,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,163618,28021,MG
[Mg+2],SMILES,ACDLabs,10.04,163618,28021,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,163618,28021,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163618,28021,MG
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,163619,28021,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,163619,28021,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,163619,28021,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,163619,28021,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,163619,28021,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,163619,28021,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,163619,28021,GTP
InChI=1S/Mg/q+2,InChI,InChI,1.03,163637,28022,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,163637,28022,MG
[Mg++],SMILES,CACTVS,3.341,163637,28022,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,163637,28022,MG
[Mg+2],SMILES,ACDLabs,10.04,163637,28022,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,163637,28022,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163637,28022,MG
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,163638,28022,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,163638,28022,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,163638,28022,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,163638,28022,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,163638,28022,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,163638,28022,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,163638,28022,GTP
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,163915,28046,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,163915,28046,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,163915,28046,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,163915,28046,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,163915,28046,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,163915,28046,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163915,28046,GNP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,163934,28047,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,163934,28047,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,163934,28047,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,163934,28047,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,163934,28047,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,163934,28047,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,163934,28047,GDP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,163981,28050,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,163981,28050,CA
[Ca++],SMILES,CACTVS,3.341,163981,28050,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,163981,28050,CA
[Ca+2],SMILES,ACDLabs,10.04,163981,28050,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,163981,28050,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,163981,28050,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,164016,28052,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,164016,28052,ZN
[Zn++],SMILES,CACTVS,3.341,164016,28052,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,164016,28052,ZN
[Zn+2],SMILES,ACDLabs,10.04,164016,28052,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,164016,28052,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164016,28052,ZN
CKHJYUSOUQDYEN-UHFFFAOYSA-N,InChIKey,InChI,1.03,164080,28057,GA
InChI=1S/Ga/q+3,InChI,InChI,1.03,164080,28057,GA
[Ga+3],SMILES,ACDLabs,10.04,164080,28057,GA
[Ga+3],SMILES,CACTVS,3.341,164080,28057,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,164080,28057,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,164080,28057,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164080,28057,GA
FBRVRHJYPWFVCL-UHFFFAOYSA-N,InChIKey,InChI,1.03,164081,28057,LCM
"InChI=1S/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26)",InChI,InChI,1.03,164081,28057,LCM
O=C(c1cccc(O)c1O)NCCCCNC(=O)c2cccc(O)c2O,SMILES,ACDLabs,12.01,164081,28057,LCM
Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O,SMILES,CACTVS,3.370,164081,28057,LCM
Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O,SMILES_CANONICAL,CACTVS,3.370,164081,28057,LCM
c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O,SMILES,OpenEye OEToolkits,1.7.6,164081,28057,LCM
c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,164081,28057,LCM
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,164099,28058,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,164099,28058,CA
[Ca++],SMILES,CACTVS,3.341,164099,28058,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,164099,28058,CA
[Ca+2],SMILES,ACDLabs,10.04,164099,28058,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,164099,28058,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164099,28058,CA
AHQFCPOIMVMDEZ-UNISNWAASA-N,InChIKey,InChI,1.03,164177,28066,BMT
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,164177,28066,BMT
CC=CCC(C)C(C(C(=O)O)NC)O,SMILES,OpenEye OEToolkits,1.7.2,164177,28066,BMT
CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,164177,28066,BMT
CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O,SMILES,CACTVS,3.370,164177,28066,BMT
"InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1",InChI,InChI,1.03,164177,28066,BMT
O=C(O)C(NC)C(O)C(C/C=C/C)C,SMILES,ACDLabs,12.01,164177,28066,BMT
CC(C)CC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,164178,28066,MLE
CC(C)C[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,164178,28066,MLE
CN[C@@H](CC(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,164178,28066,MLE
CN[CH](CC(C)C)C(O)=O,SMILES,CACTVS,3.370,164178,28066,MLE
"InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,164178,28066,MLE
O=C(O)C(NC)CC(C)C,SMILES,ACDLabs,12.01,164178,28066,MLE
XJODGRWDFZVTKW-LURJTMIESA-N,InChIKey,InChI,1.03,164178,28066,MLE
AKCRVYNORCOYQT-YFKPBYRVSA-N,InChIKey,InChI,1.03,164179,28066,MVA
CC(C)C(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,164179,28066,MVA
CC(C)[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,164179,28066,MVA
CN[C@@H](C(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,164179,28066,MVA
CN[CH](C(C)C)C(O)=O,SMILES,CACTVS,3.370,164179,28066,MVA
"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,164179,28066,MVA
O=C(O)C(NC)C(C)C,SMILES,ACDLabs,12.01,164179,28066,MVA
CNCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,164180,28066,SAR
CNCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,164180,28066,SAR
CNCC(O)=O,SMILES,CACTVS,3.370,164180,28066,SAR
CNCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,164180,28066,SAR
FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,164180,28066,SAR
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",InChI,InChI,1.03,164180,28066,SAR
O=C(O)CNC,SMILES,ACDLabs,12.01,164180,28066,SAR
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,164181,28066,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,164181,28066,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164181,28066,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,164181,28066,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,164181,28066,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,164181,28066,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,164181,28066,DAL
InChI=1S/Mg/q+2,InChI,InChI,1.03,164278,28095,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,164278,28095,MG
[Mg++],SMILES,CACTVS,3.341,164278,28095,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,164278,28095,MG
[Mg+2],SMILES,ACDLabs,10.04,164278,28095,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,164278,28095,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164278,28095,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,164295,28096,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,164295,28096,MG
[Mg++],SMILES,CACTVS,3.341,164295,28096,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,164295,28096,MG
[Mg+2],SMILES,ACDLabs,10.04,164295,28096,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,164295,28096,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164295,28096,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,164314,28097,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,164314,28097,MG
[Mg++],SMILES,CACTVS,3.341,164314,28097,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,164314,28097,MG
[Mg+2],SMILES,ACDLabs,10.04,164314,28097,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,164314,28097,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164314,28097,MG
F[Mg-](F)F,SMILES,ACDLabs,10.04,164315,28097,MGF
F[Mg-](F)F,SMILES,CACTVS,3.341,164315,28097,MGF
F[Mg-](F)F,SMILES,OpenEye OEToolkits,1.5.0,164315,28097,MGF
F[Mg-](F)F,SMILES_CANONICAL,CACTVS,3.341,164315,28097,MGF
F[Mg-](F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164315,28097,MGF
GJOMWUHGUQLOAC-UHFFFAOYSA-K,InChIKey,InChI,1.03,164315,28097,MGF
InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3,InChI,InChI,1.03,164315,28097,MGF
C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,164316,28097,G6P
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164316,28097,G6P
N,SMILES,ACDLabs,10.04,166298,30059,NH2
"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1",InChI,InChI,1.03,164316,28097,G6P
NBSCHQHZLSJFNQ-DVKNGEFBSA-N,InChIKey,InChI,1.03,164316,28097,G6P
O=P(O)(O)OCC1OC(O)C(O)C(O)C1O,SMILES,ACDLabs,10.04,164316,28097,G6P
O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,164316,28097,G6P
O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,164316,28097,G6P
CC=O,SMILES,CACTVS,3.341,164435,28123,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164435,28123,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164435,28123,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164435,28123,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164435,28123,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164435,28123,ACE
O=CC,SMILES,ACDLabs,10.04,164435,28123,ACE
CS(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.5,164436,28123,MHO
C[S@](=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,164436,28123,MHO
C[S@](=O)CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,164436,28123,MHO
C[S](=O)CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,164436,28123,MHO
"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",InChI,InChI,1.03,164436,28123,MHO
O=C(O)C(N)CCS(=O)C,SMILES,ACDLabs,10.04,164436,28123,MHO
QEFRNWWLZKMPFJ-MFXDVPHUSA-N,InChIKey,InChI,1.03,164436,28123,MHO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164437,28123,NH2
N,SMILES,ACDLabs,10.04,164437,28123,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164437,28123,NH2
[NH2],SMILES,CACTVS,3.341,164437,28123,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164437,28123,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164437,28123,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164437,28123,NH2
CC=O,SMILES,CACTVS,3.341,164457,28124,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164457,28124,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164457,28124,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164457,28124,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164457,28124,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164457,28124,ACE
O=CC,SMILES,ACDLabs,10.04,164457,28124,ACE
"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",InChI,InChI,1.03,164458,28124,4PQ
LDCYZAJDBXYCGN-VIFPVBQESA-N,InChIKey,InChI,1.03,164458,28124,4PQ
NC(C(=O)O)Cc1cnc2ccc(cc12)O,SMILES,ACDLabs,12.01,164458,28124,4PQ
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,164458,28124,4PQ
N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O,SMILES,CACTVS,3.385,164458,28124,4PQ
c1cc2c(cc1O)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,164458,28124,4PQ
c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,164458,28124,4PQ
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164459,28124,NH2
N,SMILES,ACDLabs,10.04,164459,28124,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164459,28124,NH2
[NH2],SMILES,CACTVS,3.341,164459,28124,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164459,28124,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164459,28124,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164459,28124,NH2
CC=O,SMILES,CACTVS,3.341,164477,28125,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164477,28125,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164477,28125,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164477,28125,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164477,28125,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164477,28125,ACE
O=CC,SMILES,ACDLabs,10.04,164477,28125,ACE
"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",InChI,InChI,1.03,164478,28125,KYN
N[C@@H](CC(=O)c1ccccc1N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,164478,28125,KYN
N[CH](CC(=O)c1ccccc1N)C(O)=O,SMILES,CACTVS,3.370,164478,28125,KYN
O=C(c1ccccc1N)CC(C(=O)O)N,SMILES,ACDLabs,12.01,164478,28125,KYN
YGPSJZOEDVAXAB-QMMMGPOBSA-N,InChIKey,InChI,1.03,164478,28125,KYN
c1ccc(c(c1)C(=O)CC(C(=O)O)N)N,SMILES,OpenEye OEToolkits,1.7.6,164478,28125,KYN
c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,164478,28125,KYN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164479,28125,NH2
N,SMILES,ACDLabs,10.04,164479,28125,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164479,28125,NH2
[NH2],SMILES,CACTVS,3.341,164479,28125,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164479,28125,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164479,28125,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164479,28125,NH2
CC=O,SMILES,CACTVS,3.341,164497,28126,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164497,28126,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164497,28126,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164497,28126,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164497,28126,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164497,28126,ACE
O=CC,SMILES,ACDLabs,10.04,164497,28126,ACE
CS(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.5,164498,28126,MHO
C[S@](=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,164498,28126,MHO
C[S@](=O)CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,164498,28126,MHO
C[S](=O)CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,164498,28126,MHO
"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",InChI,InChI,1.03,164498,28126,MHO
O=C(O)C(N)CCS(=O)C,SMILES,ACDLabs,10.04,164498,28126,MHO
QEFRNWWLZKMPFJ-MFXDVPHUSA-N,InChIKey,InChI,1.03,164498,28126,MHO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164499,28126,NH2
N,SMILES,ACDLabs,10.04,164499,28126,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164499,28126,NH2
[NH2],SMILES,CACTVS,3.341,164499,28126,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164499,28126,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164499,28126,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164499,28126,NH2
CC=O,SMILES,CACTVS,3.341,164519,28127,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164519,28127,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164519,28127,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164519,28127,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164519,28127,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164519,28127,ACE
O=CC,SMILES,ACDLabs,10.04,164519,28127,ACE
CS(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.5,164520,28127,MHO
C[S@](=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,164520,28127,MHO
C[S@](=O)CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,164520,28127,MHO
C[S](=O)CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,164520,28127,MHO
"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",InChI,InChI,1.03,164520,28127,MHO
O=C(O)C(N)CCS(=O)C,SMILES,ACDLabs,10.04,164520,28127,MHO
QEFRNWWLZKMPFJ-MFXDVPHUSA-N,InChIKey,InChI,1.03,164520,28127,MHO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164521,28127,NH2
N,SMILES,ACDLabs,10.04,164521,28127,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164521,28127,NH2
[NH2],SMILES,CACTVS,3.341,164521,28127,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164521,28127,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164521,28127,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164521,28127,NH2
CC=O,SMILES,CACTVS,3.341,164541,28128,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164541,28128,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164541,28128,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164541,28128,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164541,28128,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164541,28128,ACE
O=CC,SMILES,ACDLabs,10.04,164541,28128,ACE
CS(=O)(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,164542,28128,OMT
CS(=O)(=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164542,28128,OMT
C[S](=O)(=O)CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,164542,28128,OMT
C[S](=O)(=O)CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,164542,28128,OMT
"InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,164542,28128,OMT
O=S(=O)(C)CCC(C(=O)O)N,SMILES,ACDLabs,10.04,164542,28128,OMT
UCUNFLYVYCGDHP-BYPYZUCNSA-N,InChIKey,InChI,1.03,164542,28128,OMT
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164543,28128,NH2
N,SMILES,ACDLabs,10.04,164543,28128,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164543,28128,NH2
[NH2],SMILES,CACTVS,3.341,164543,28128,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164543,28128,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164543,28128,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164543,28128,NH2
CC=O,SMILES,CACTVS,3.341,164561,28129,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164561,28129,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164561,28129,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164561,28129,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164561,28129,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164561,28129,ACE
O=CC,SMILES,ACDLabs,10.04,164561,28129,ACE
BYHJHXPTQMMKCA-QMMMGPOBSA-N,InChIKey,InChI,1.03,164562,28129,NFK
"InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1",InChI,InChI,1.03,164562,28129,NFK
N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,164562,28129,NFK
N[CH](CC(=O)c1ccccc1NC=O)C(O)=O,SMILES,CACTVS,3.385,164562,28129,NFK
O=C(O)C(CC(c1ccccc1NC=O)=O)N,SMILES,ACDLabs,12.01,164562,28129,NFK
c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O,SMILES,OpenEye OEToolkits,2.0.6,164562,28129,NFK
c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,164562,28129,NFK
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164563,28129,NH2
N,SMILES,ACDLabs,10.04,164563,28129,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164563,28129,NH2
[NH2],SMILES,CACTVS,3.341,164563,28129,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164563,28129,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164563,28129,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164563,28129,NH2
CC=O,SMILES,CACTVS,3.341,164582,28130,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,164582,28130,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,164582,28130,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164582,28130,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,164582,28130,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,164582,28130,ACE
O=CC,SMILES,ACDLabs,10.04,164582,28130,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,164583,28130,NH2
N,SMILES,ACDLabs,10.04,164583,28130,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,164583,28130,NH2
[NH2],SMILES,CACTVS,3.341,164583,28130,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,164583,28130,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,164583,28130,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164583,28130,NH2
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,164691,285,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164691,285,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,164691,285,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,164691,285,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,164691,285,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,164691,285,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,164691,285,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,164692,285,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164692,285,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,164692,285,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,164692,285,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,164692,285,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,164692,285,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,164692,285,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,164759,286,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164759,286,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,164759,286,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,164759,286,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,164759,286,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,164759,286,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,164759,286,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,164760,286,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164760,286,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,164760,286,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,164760,286,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,164760,286,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,164760,286,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,164760,286,HEC
CC(C(C(=O)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,164813,289,THC
C[C@H]([C@@H](C(=O)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,164813,289,THC
C[C@@H](O)[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,164813,289,THC
C[CH](O)[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,164813,289,THC
"InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1",InChI,InChI,1.03,164813,289,THC
O=C(O)C(NC(=O)C)C(O)C,SMILES,ACDLabs,10.04,164813,289,THC
PEDXUVCGOLSNLQ-WUJLRWPWSA-N,InChIKey,InChI,1.03,164813,289,THC
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,165100,2960,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165100,2960,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,165100,2960,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,165100,2960,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,165100,2960,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,165100,2960,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,165100,2960,NLE
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,165101,2960,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165101,2960,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,165101,2960,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,165101,2960,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,165101,2960,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,165101,2960,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,165101,2960,AAR
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,165116,2968,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165116,2968,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,165116,2968,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,165116,2968,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,165116,2968,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,165116,2968,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,165116,2968,HEC
S_Ppt,,InChI,1.03,165182,3,S_Ppt
InChI=1S/Zn/q+2,InChI,InChI,1.03,165255,30002,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165255,30002,ZN
[Zn++],SMILES,CACTVS,3.341,165255,30002,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,165255,30002,ZN
[Zn+2],SMILES,ACDLabs,10.04,165255,30002,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,165255,30002,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165255,30002,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,165281,30003,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165281,30003,ZN
[Zn++],SMILES,CACTVS,3.341,165281,30003,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,165281,30003,ZN
[Zn+2],SMILES,ACDLabs,10.04,165281,30003,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,165281,30003,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165281,30003,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,165306,30004,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165306,30004,ZN
[Zn++],SMILES,CACTVS,3.341,165306,30004,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,165306,30004,ZN
[Zn+2],SMILES,ACDLabs,10.04,165306,30004,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,165306,30004,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165306,30004,ZN
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.4,165354,30006,66S
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,165354,30006,66S
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.385,165354,30006,66S
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O,SMILES,CACTVS,3.385,165354,30006,66S
"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1",InChI,InChI,1.03,165354,30006,66S
JIQRMRIKUIPMRV-KRWDZBQOSA-N,InChIKey,InChI,1.03,165354,30006,66S
P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O,SMILES,ACDLabs,12.01,165354,30006,66S
InChI=1S/Zn/q+2,InChI,InChI,1.03,165388,30008,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165388,30008,ZN
[Zn++],SMILES,CACTVS,3.341,165388,30008,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,165388,30008,ZN
[Zn+2],SMILES,ACDLabs,10.04,165388,30008,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,165388,30008,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165388,30008,ZN
InChI=1S/K/q+1,InChI,InChI,1.03,165465,30012,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165465,30012,K
[K+],SMILES,ACDLabs,10.04,165465,30012,K
[K+],SMILES,CACTVS,3.341,165465,30012,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,165465,30012,K
[K+],SMILES_CANONICAL,CACTVS,3.341,165465,30012,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165465,30012,K
C1C(C(OC1=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.4,165504,30015,63T
C1[C@@H]([C@H](OC1=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,165504,30015,63T
HVOUTFMBJJOKCH-IUYQGCFVSA-N,InChIKey,InChI,1.03,165504,30015,63T
"InChI=1S/C5H9O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-4,6H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1",InChI,InChI,1.03,165504,30015,63T
O(CC1OC(CC1O)=O)P(O)(O)=O,SMILES,ACDLabs,12.01,165504,30015,63T
O[C@H]1CC(=O)O[C@@H]1CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.385,165504,30015,63T
O[CH]1CC(=O)O[CH]1CO[P](O)(O)=O,SMILES,CACTVS,3.385,165504,30015,63T
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,165505,30015,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,165505,30015,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165505,30015,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,165505,30015,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,165505,30015,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,165505,30015,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,165505,30015,8OG
C1C(C(OC1=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.4,165523,30016,63T
C1[C@@H]([C@H](OC1=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,165523,30016,63T
HVOUTFMBJJOKCH-IUYQGCFVSA-N,InChIKey,InChI,1.03,165523,30016,63T
"InChI=1S/C5H9O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-4,6H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1",InChI,InChI,1.03,165523,30016,63T
O(CC1OC(CC1O)=O)P(O)(O)=O,SMILES,ACDLabs,12.01,165523,30016,63T
O[C@H]1CC(=O)O[C@@H]1CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.385,165523,30016,63T
O[CH]1CC(=O)O[CH]1CO[P](O)(O)=O,SMILES,CACTVS,3.385,165523,30016,63T
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,165524,30016,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,165524,30016,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165524,30016,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,165524,30016,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,165524,30016,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,165524,30016,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,165524,30016,8OG
InChI=1S/Zn/q+2,InChI,InChI,1.03,165772,30030,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165772,30030,ZN
[Zn++],SMILES,CACTVS,3.341,165772,30030,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,165772,30030,ZN
[Zn+2],SMILES,ACDLabs,10.04,165772,30030,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,165772,30030,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165772,30030,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,165809,30032,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,165809,30032,ZN
[Zn++],SMILES,CACTVS,3.341,165809,30032,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,165809,30032,ZN
[Zn+2],SMILES,ACDLabs,10.04,165809,30032,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,165809,30032,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165809,30032,ZN
"InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2",InChI,InChI,1.03,165912,30038,80G
NCc1ccc(cc1)c2sccc2,SMILES,CACTVS,3.341,165912,30038,80G
NCc1ccc(cc1)c2sccc2,SMILES_CANONICAL,CACTVS,3.341,165912,30038,80G
YKNLMMDEWQZCLJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,165912,30038,80G
c1cc(sc1)c2ccc(cc2)CN,SMILES,OpenEye OEToolkits,1.5.0,165912,30038,80G
c1cc(sc1)c2ccc(cc2)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,165912,30038,80G
s2c(c1ccc(cc1)CN)ccc2,SMILES,ACDLabs,10.04,165912,30038,80G
"InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2",InChI,InChI,1.03,166026,30044,80G
NCc1ccc(cc1)c2sccc2,SMILES,CACTVS,3.341,166026,30044,80G
NCc1ccc(cc1)c2sccc2,SMILES_CANONICAL,CACTVS,3.341,166026,30044,80G
YKNLMMDEWQZCLJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,166026,30044,80G
c1cc(sc1)c2ccc(cc2)CN,SMILES,OpenEye OEToolkits,1.5.0,166026,30044,80G
c1cc(sc1)c2ccc(cc2)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166026,30044,80G
s2c(c1ccc(cc1)CN)ccc2,SMILES,ACDLabs,10.04,166026,30044,80G
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,166068,30046,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,166068,30046,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,166068,30046,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,166068,30046,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,166068,30046,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,166068,30046,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,166068,30046,DPR
COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1,SMILES,CACTVS,3.385,166105,30048,6FS
COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1,SMILES_CANONICAL,CACTVS,3.385,166105,30048,6FS
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,166105,30048,6FS
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC,SMILES,OpenEye OEToolkits,2.0.4,166105,30048,6FS
"InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+",InChI,InChI,1.03,166105,30048,6FS
OWBFCJROIKNMGD-BQYQJAHWSA-N,InChIKey,InChI,1.03,166105,30048,6FS
c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC,SMILES,ACDLabs,12.01,166105,30048,6FS
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,166123,30049,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,166123,30049,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,166123,30049,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,166123,30049,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,166123,30049,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,166123,30049,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,166123,30049,DPR
COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1,SMILES,CACTVS,3.385,166140,30050,6FS
COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1,SMILES_CANONICAL,CACTVS,3.385,166140,30050,6FS
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,166140,30050,6FS
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC,SMILES,OpenEye OEToolkits,2.0.4,166140,30050,6FS
"InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+",InChI,InChI,1.03,166140,30050,6FS
OWBFCJROIKNMGD-BQYQJAHWSA-N,InChIKey,InChI,1.03,166140,30050,6FS
c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC,SMILES,ACDLabs,12.01,166140,30050,6FS
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,166158,30051,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,166158,30051,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,166158,30051,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,166158,30051,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,166158,30051,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,166158,30051,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,166158,30051,DPR
"InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,166175,30052,GS
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(S)=O)O3,SMILES_CANONICAL,CACTVS,3.341,166175,30052,GS
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(S)=O)O3,SMILES,CACTVS,3.341,166175,30052,GS
O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O,SMILES,ACDLabs,10.04,166175,30052,GS
PSIUGNOLTIFXCJ-KVQBGUIXSA-N,InChIKey,InChI,1.03,166175,30052,GS
c1nc2c(n1C3CC(C(O3)COP(=O)(O)S)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,166175,30052,GS
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)S)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166175,30052,GS
"InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,166215,30054,GS
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(S)=O)O3,SMILES_CANONICAL,CACTVS,3.341,166215,30054,GS
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(S)=O)O3,SMILES,CACTVS,3.341,166215,30054,GS
O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O,SMILES,ACDLabs,10.04,166215,30054,GS
PSIUGNOLTIFXCJ-KVQBGUIXSA-N,InChIKey,InChI,1.03,166215,30054,GS
c1nc2c(n1C3CC(C(O3)COP(=O)(O)S)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,166215,30054,GS
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)S)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166215,30054,GS
CC=O,SMILES,CACTVS,3.341,166265,30057,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,166265,30057,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,166265,30057,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166265,30057,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,166265,30057,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,166265,30057,ACE
O=CC,SMILES,ACDLabs,10.04,166265,30057,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,166266,30057,NH2
N,SMILES,ACDLabs,10.04,166266,30057,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,166266,30057,NH2
[NH2],SMILES,CACTVS,3.341,166266,30057,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,166266,30057,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,166266,30057,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166266,30057,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,166298,30059,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,166298,30059,NH2
[NH2],SMILES,CACTVS,3.341,166298,30059,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,166298,30059,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,166298,30059,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166298,30059,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,166314,30060,NH2
N,SMILES,ACDLabs,10.04,166314,30060,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,166314,30060,NH2
[NH2],SMILES,CACTVS,3.341,166314,30060,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,166314,30060,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,166314,30060,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166314,30060,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,166352,30062,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,166352,30062,CA
[Ca++],SMILES,CACTVS,3.341,166352,30062,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,166352,30062,CA
[Ca+2],SMILES,ACDLabs,10.04,166352,30062,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,166352,30062,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166352,30062,CA
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,166353,30062,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,166353,30062,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166353,30062,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,166353,30062,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,166353,30062,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,166353,30062,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,166353,30062,TPO
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,166372,30063,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,166372,30063,CA
[Ca++],SMILES,CACTVS,3.341,166372,30063,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,166372,30063,CA
[Ca+2],SMILES,ACDLabs,10.04,166372,30063,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,166372,30063,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166372,30063,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,166404,30064,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,166404,30064,CA
[Ca++],SMILES,CACTVS,3.341,166404,30064,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,166404,30064,CA
[Ca+2],SMILES,ACDLabs,10.04,166404,30064,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,166404,30064,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166404,30064,CA
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,166450,30066,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166450,30066,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,166450,30066,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,166450,30066,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,166450,30066,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,166450,30066,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,166450,30066,PNS
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,166544,30071,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,166544,30071,CA
[Ca++],SMILES,CACTVS,3.341,166544,30071,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,166544,30071,CA
[Ca+2],SMILES,ACDLabs,10.04,166544,30071,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,166544,30071,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166544,30071,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,166619,30075,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,166619,30075,ZN
[Zn++],SMILES,CACTVS,3.341,166619,30075,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,166619,30075,ZN
[Zn+2],SMILES,ACDLabs,10.04,166619,30075,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,166619,30075,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166619,30075,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,166641,30076,NH2
N,SMILES,ACDLabs,10.04,166641,30076,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,166641,30076,NH2
[NH2],SMILES,CACTVS,3.341,166641,30076,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,166641,30076,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,166641,30076,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,166641,30076,NH2
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,167249,30106,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167249,30106,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,167249,30106,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,167249,30106,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,167249,30106,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,167249,30106,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,167249,30106,FME
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,167310,30109,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167310,30109,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,167310,30109,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,167310,30109,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,167310,30109,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,167310,30109,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,167310,30109,FME
CC=O,SMILES,CACTVS,3.341,167517,30119,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,167517,30119,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,167517,30119,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167517,30119,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,167517,30119,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,167517,30119,ACE
O=CC,SMILES,ACDLabs,10.04,167517,30119,ACE
CC=O,SMILES,CACTVS,3.341,167536,30120,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,167536,30120,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,167536,30120,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167536,30120,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,167536,30120,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,167536,30120,ACE
O=CC,SMILES,ACDLabs,10.04,167536,30120,ACE
CC=O,SMILES,CACTVS,3.341,167577,30123,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,167577,30123,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,167577,30123,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167577,30123,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,167577,30123,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,167577,30123,ACE
O=CC,SMILES,ACDLabs,10.04,167577,30123,ACE
InChI=1S/Zn/q+2,InChI,InChI,1.03,167700,30130,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,167700,30130,ZN
[Zn++],SMILES,CACTVS,3.341,167700,30130,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,167700,30130,ZN
[Zn+2],SMILES,ACDLabs,10.04,167700,30130,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,167700,30130,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167700,30130,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,167719,30131,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,167719,30131,ZN
[Zn++],SMILES,CACTVS,3.341,167719,30131,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,167719,30131,ZN
[Zn+2],SMILES,ACDLabs,10.04,167719,30131,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,167719,30131,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167719,30131,ZN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,167874,30138,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,167874,30138,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,167874,30138,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,167874,30138,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,167874,30138,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,167874,30138,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,167874,30138,DPR
InChI=1S/Zn/q+2,InChI,InChI,1.03,167895,30139,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,167895,30139,ZN
[Zn++],SMILES,CACTVS,3.341,167895,30139,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,167895,30139,ZN
[Zn+2],SMILES,ACDLabs,10.04,167895,30139,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,167895,30139,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167895,30139,ZN
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,167921,30140,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167921,30140,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,167921,30140,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,167921,30140,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,167921,30140,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,167921,30140,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,167921,30140,DAR
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,167922,30140,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167922,30140,DSG
DCXYFEDJOCDNAF-UWTATZPHSA-N,InChIKey,InChI,1.03,167922,30140,DSG
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,167922,30140,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,167922,30140,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,167922,30140,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,167922,30140,DSG
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,167941,30141,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,167941,30141,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167941,30141,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,167941,30141,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,167941,30141,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,167941,30141,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,167941,30141,DAL
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,167942,30141,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,167942,30141,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,167942,30141,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,167942,30141,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,167942,30141,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,167942,30141,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,167942,30141,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,167943,30141,NH2
N,SMILES,ACDLabs,10.04,167943,30141,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,167943,30141,NH2
[NH2],SMILES,CACTVS,3.341,167943,30141,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,167943,30141,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,167943,30141,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167943,30141,NH2
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,167962,30142,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,167962,30142,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,167962,30142,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,167962,30142,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,167962,30142,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,167962,30142,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,167962,30142,DPR
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,167999,30144,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,167999,30144,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,167999,30144,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,167999,30144,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,167999,30144,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,167999,30144,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,167999,30144,DAL
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,168000,30144,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168000,30144,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,168000,30144,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168000,30144,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,168000,30144,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,168000,30144,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,168000,30144,DAR
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,168001,30144,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168001,30144,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,168001,30144,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,168001,30144,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168001,30144,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,168001,30144,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,168001,30144,DAS
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,168002,30144,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168002,30144,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,168002,30144,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168002,30144,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,168002,30144,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,168002,30144,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,168002,30144,DCY
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,168003,30144,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,168003,30144,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,168003,30144,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,168003,30144,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,168003,30144,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,168003,30144,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,168003,30144,DGL
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168004,30144,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168004,30144,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,168004,30144,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,168004,30144,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168004,30144,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,168004,30144,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,168004,30144,DLY
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,168005,30144,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,168005,30144,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,168005,30144,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,168005,30144,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,168005,30144,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,168005,30144,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,168005,30144,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,168042,30146,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,168042,30146,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,168042,30146,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,168042,30146,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,168042,30146,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,168042,30146,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,168042,30146,DPR
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,168080,30148,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168080,30148,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,168080,30148,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,168080,30148,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,168080,30148,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,168080,30148,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,168080,30148,5CM
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,168146,30151,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168146,30151,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,168146,30151,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,168146,30151,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,168146,30151,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,168146,30151,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,168146,30151,5CM
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,168168,30152,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168168,30152,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,168168,30152,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,168168,30152,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,168168,30152,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168168,30152,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168168,30152,DTR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168169,30152,NH2
N,SMILES,ACDLabs,10.04,168169,30152,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168169,30152,NH2
[NH2],SMILES,CACTVS,3.341,168169,30152,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168169,30152,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168169,30152,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168169,30152,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,168251,30156,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,168251,30156,CA
[Ca++],SMILES,CACTVS,3.341,168251,30156,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,168251,30156,CA
[Ca+2],SMILES,ACDLabs,10.04,168251,30156,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,168251,30156,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168251,30156,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168460,30167,NH2
N,SMILES,ACDLabs,10.04,168460,30167,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168460,30167,NH2
[NH2],SMILES,CACTVS,3.341,168460,30167,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168460,30167,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168460,30167,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168460,30167,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168477,30168,NH2
N,SMILES,ACDLabs,10.04,168477,30168,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168477,30168,NH2
[NH2],SMILES,CACTVS,3.341,168477,30168,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168477,30168,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168477,30168,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168477,30168,NH2
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168542,30176,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168542,30176,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,168542,30176,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168542,30176,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,168542,30176,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,168542,30176,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,168542,30176,CGU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168543,30176,NH2
N,SMILES,ACDLabs,10.04,168543,30176,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168543,30176,NH2
[NH2],SMILES,CACTVS,3.341,168543,30176,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168543,30176,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168543,30176,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168543,30176,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,168562,30177,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,168562,30177,ZN
[Zn++],SMILES,CACTVS,3.341,168562,30177,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,168562,30177,ZN
[Zn+2],SMILES,ACDLabs,10.04,168562,30177,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,168562,30177,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168562,30177,ZN
CN(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168563,30177,MLY
CN(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168563,30177,MLY
CN(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168563,30177,MLY
CN(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,168563,30177,MLY
"InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1",InChI,InChI,1.03,168563,30177,MLY
O=C(O)C(N)CCCCN(C)C,SMILES,ACDLabs,10.04,168563,30177,MLY
XXEWFEBMSGLYBY-ZETCQYMHSA-N,InChIKey,InChI,1.03,168563,30177,MLY
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168564,30177,NH2
N,SMILES,ACDLabs,10.04,168564,30177,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168564,30177,NH2
[NH2],SMILES,CACTVS,3.341,168564,30177,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168564,30177,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168564,30177,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168564,30177,NH2
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168588,30178,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168588,30178,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,168588,30178,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168588,30178,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,168588,30178,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,168588,30178,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,168588,30178,CGU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168589,30178,NH2
N,SMILES,ACDLabs,10.04,168589,30178,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168589,30178,NH2
[NH2],SMILES,CACTVS,3.341,168589,30178,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168589,30178,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168589,30178,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168589,30178,NH2
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168606,30179,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168606,30179,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,168606,30179,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168606,30179,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,168606,30179,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,168606,30179,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,168606,30179,CGU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168607,30179,NH2
N,SMILES,ACDLabs,10.04,168607,30179,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168607,30179,NH2
[NH2],SMILES,CACTVS,3.341,168607,30179,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168607,30179,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168607,30179,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168607,30179,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168625,30180,NH2
N,SMILES,ACDLabs,10.04,168625,30180,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168625,30180,NH2
[NH2],SMILES,CACTVS,3.341,168625,30180,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168625,30180,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168625,30180,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168625,30180,NH2
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,168661,30184,DT
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168661,30184,DT
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,168661,30184,DT
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,168661,30184,DT
GYOZYWVXFNDGLU-XLPZGREQSA-N,InChIKey,InChI,1.03,168661,30184,DT
"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,168661,30184,DT
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,168661,30184,DT
COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.7.0,168662,30184,A2M
CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,168662,30184,A2M
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.370,168662,30184,A2M
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23,SMILES,CACTVS,3.370,168662,30184,A2M
"InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1",InChI,InChI,1.03,168662,30184,A2M
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OC)C3O,SMILES,ACDLabs,12.01,168662,30184,A2M
TVGFEBXIZUYVFR-IOSLPCCCSA-N,InChIKey,InChI,1.03,168662,30184,A2M
"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,168663,30184,DA
KHWCHTKSEGGWEX-RRKCRQDMSA-N,InChIKey,InChI,1.03,168663,30184,DA
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,168663,30184,DA
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.341,168663,30184,DA
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O,SMILES,ACDLabs,10.04,168663,30184,DA
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,168663,30184,DA
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168663,30184,DA
FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F,SMILES,CACTVS,3.385,168707,30186,7BU
FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F,SMILES_CANONICAL,CACTVS,3.385,168707,30186,7BU
HVSFTYLFHSNRAZ-HQJDZOCDSA-N,InChIKey,InChI,1.03,168707,30186,7BU
"InChI=1S/C24H8F12N4.Zn/c25-21(26,27)17-9-1-2-10(37-9)18(22(28,29)30)12-5-6-14(39-12)20(24(34,35)36)16-8-7-15(40-16)19(23(31,32)33)13-4-3-11(17)38-13;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;",InChI,InChI,1.03,168707,30186,7BU
N51C6=C(C8=N2C(=C(C(F)(F)F)c4ccc3C(C(F)(F)F)=C7N([Zn]12n34)=C(C(=C5C=C6)C(F)(F)F)C=C7)C=C8)C(F)(F)F,SMILES,ACDLabs,12.01,168707,30186,7BU
c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F,SMILES,OpenEye OEToolkits,2.0.6,168707,30186,7BU
c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,168707,30186,7BU
Cc1ccccc1CSc2nncn2N,SMILES,CACTVS,3.385,168746,30189,1YO
Cc1ccccc1CSc2nncn2N,SMILES,OpenEye OEToolkits,1.7.6,168746,30189,1YO
Cc1ccccc1CSc2nncn2N,SMILES_CANONICAL,CACTVS,3.385,168746,30189,1YO
Cc1ccccc1CSc2nncn2N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,168746,30189,1YO
"InChI=1S/C10H12N4S/c1-8-4-2-3-5-9(8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3",InChI,InChI,1.03,168746,30189,1YO
S(c1nncn1N)Cc2ccccc2C,SMILES,ACDLabs,12.01,168746,30189,1YO
UVAUEHMNFBWZNL-UHFFFAOYSA-N,InChIKey,InChI,1.03,168746,30189,1YO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168764,30190,NH2
N,SMILES,ACDLabs,10.04,168764,30190,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168764,30190,NH2
[NH2],SMILES,CACTVS,3.341,168764,30190,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168764,30190,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168764,30190,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168764,30190,NH2
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,168788,30191,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168788,30191,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,168788,30191,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,168788,30191,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,168788,30191,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,168788,30191,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,168788,30191,5CM
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,168896,30197,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,168896,30197,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168896,30197,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,168896,30197,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,168896,30197,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,168896,30197,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,168896,30197,SEP
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,168918,30198,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168918,30198,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,168918,30198,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,168918,30198,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,168918,30198,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,168918,30198,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,168918,30198,5CM
"InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2",InChI,InChI,1.03,168919,30198,80G
NCc1ccc(cc1)c2sccc2,SMILES,CACTVS,3.341,168919,30198,80G
NCc1ccc(cc1)c2sccc2,SMILES_CANONICAL,CACTVS,3.341,168919,30198,80G
YKNLMMDEWQZCLJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,168919,30198,80G
c1cc(sc1)c2ccc(cc2)CN,SMILES,OpenEye OEToolkits,1.5.0,168919,30198,80G
c1cc(sc1)c2ccc(cc2)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168919,30198,80G
s2c(c1ccc(cc1)CN)ccc2,SMILES,ACDLabs,10.04,168919,30198,80G
InChI=1/H3N/h1H3,InChI,InChI,1.02b,168963,302,NH2
N,SMILES,ACDLabs,10.04,168963,302,NH2
[NH2],SMILES,CACTVS,3.341,168963,302,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,168963,302,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,168963,302,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,168963,302,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,168963,302,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169017,30202,NH2
N,SMILES,ACDLabs,10.04,169017,30202,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169017,30202,NH2
[NH2],SMILES,CACTVS,3.341,169017,30202,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169017,30202,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169017,30202,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169017,30202,NH2
C(CC(C(=O)O)N)CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,169018,30202,UN1
C(C[C@@H](C(=O)O)N)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169018,30202,UN1
"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",InChI,InChI,1.03,169018,30202,UN1
N[C@@H](CCCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,169018,30202,UN1
N[CH](CCCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,169018,30202,UN1
O=C(O)CCCC(N)C(=O)O,SMILES,ACDLabs,10.04,169018,30202,UN1
OYIFNHCXNCRBQI-BYPYZUCNSA-N,InChIKey,InChI,1.03,169018,30202,UN1
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169035,30203,NH2
N,SMILES,ACDLabs,10.04,169035,30203,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169035,30203,NH2
[NH2],SMILES,CACTVS,3.341,169035,30203,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169035,30203,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169035,30203,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169035,30203,NH2
C(CC(C(=O)O)N)CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,169036,30203,UN1
C(C[C@@H](C(=O)O)N)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169036,30203,UN1
"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",InChI,InChI,1.03,169036,30203,UN1
N[C@@H](CCCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,169036,30203,UN1
N[CH](CCCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,169036,30203,UN1
O=C(O)CCCC(N)C(=O)O,SMILES,ACDLabs,10.04,169036,30203,UN1
OYIFNHCXNCRBQI-BYPYZUCNSA-N,InChIKey,InChI,1.03,169036,30203,UN1
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,169095,30206,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169095,30206,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,169095,30206,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,169095,30206,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,169095,30206,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,169095,30206,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,169095,30206,ALY
InChI=1S/Zn/q+2,InChI,InChI,1.03,169121,30207,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,169121,30207,ZN
[Zn++],SMILES,CACTVS,3.341,169121,30207,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,169121,30207,ZN
[Zn+2],SMILES,ACDLabs,10.04,169121,30207,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,169121,30207,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169121,30207,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,169144,30208,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,169144,30208,ZN
[Zn++],SMILES,CACTVS,3.341,169144,30208,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,169144,30208,ZN
[Zn+2],SMILES,ACDLabs,10.04,169144,30208,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,169144,30208,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169144,30208,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,169185,30210,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,169185,30210,ZN
[Zn++],SMILES,CACTVS,3.341,169185,30210,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,169185,30210,ZN
[Zn+2],SMILES,ACDLabs,10.04,169185,30210,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,169185,30210,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169185,30210,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169207,30211,NH2
N,SMILES,ACDLabs,10.04,169207,30211,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169207,30211,NH2
[NH2],SMILES,CACTVS,3.341,169207,30211,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169207,30211,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169207,30211,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169207,30211,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169227,30212,NH2
N,SMILES,ACDLabs,10.04,169227,30212,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169227,30212,NH2
[NH2],SMILES,CACTVS,3.341,169227,30212,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169227,30212,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169227,30212,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169227,30212,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169247,30213,NH2
N,SMILES,ACDLabs,10.04,169247,30213,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169247,30213,NH2
[NH2],SMILES,CACTVS,3.341,169247,30213,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169247,30213,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169247,30213,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169247,30213,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169267,30214,NH2
N,SMILES,ACDLabs,10.04,169267,30214,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169267,30214,NH2
[NH2],SMILES,CACTVS,3.341,169267,30214,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169267,30214,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169267,30214,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169267,30214,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169287,30215,NH2
N,SMILES,ACDLabs,10.04,169287,30215,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169287,30215,NH2
[NH2],SMILES,CACTVS,3.341,169287,30215,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169287,30215,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169287,30215,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169287,30215,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169307,30216,NH2
N,SMILES,ACDLabs,10.04,169307,30216,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169307,30216,NH2
[NH2],SMILES,CACTVS,3.341,169307,30216,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169307,30216,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169307,30216,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169307,30216,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169327,30217,NH2
N,SMILES,ACDLabs,10.04,169327,30217,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169327,30217,NH2
[NH2],SMILES,CACTVS,3.341,169327,30217,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169327,30217,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169327,30217,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169327,30217,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169347,30218,NH2
N,SMILES,ACDLabs,10.04,169347,30218,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169347,30218,NH2
[NH2],SMILES,CACTVS,3.341,169347,30218,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169347,30218,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169347,30218,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169347,30218,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169368,30219,NH2
N,SMILES,ACDLabs,10.04,169368,30219,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169368,30219,NH2
[NH2],SMILES,CACTVS,3.341,169368,30219,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169368,30219,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169368,30219,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169368,30219,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,169500,30225,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169500,30225,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,169500,30225,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,169500,30225,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,169500,30225,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,169500,30225,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,169500,30225,HYP
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,169525,30226,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169525,30226,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,169525,30226,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,169525,30226,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,169525,30226,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,169525,30226,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,169525,30226,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,169552,30227,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,169552,30227,ZN
[Zn++],SMILES,CACTVS,3.341,169552,30227,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,169552,30227,ZN
[Zn+2],SMILES,ACDLabs,10.04,169552,30227,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,169552,30227,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169552,30227,ZN
InChI=1S/2Fe.2S,InChI,InChI,1.03,169602,30231,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,169602,30231,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,169602,30231,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,169602,30231,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,169602,30231,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169602,30231,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,169602,30231,FES
C(CCN)CC(CC(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,169837,30244,B3K
C(CCN)C[C@@H](CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169837,30244,B3K
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,169989,30251,5CM
"InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,169837,30244,B3K
NCCCC[C@H](N)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,169837,30244,B3K
NCCCC[CH](N)CC(O)=O,SMILES,CACTVS,3.341,169837,30244,B3K
O=C(O)CC(N)CCCCN,SMILES,ACDLabs,10.04,169837,30244,B3K
PJDINCOFOROBQW-LURJTMIESA-N,InChIKey,InChI,1.03,169837,30244,B3K
C(CC(=O)N)C(CC(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,169838,30244,B3Q
C(CC(=O)N)[C@@H](CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169838,30244,B3Q
IDNSGZOFDGAHTI-BYPYZUCNSA-N,InChIKey,InChI,1.03,169838,30244,B3Q
"InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1",InChI,InChI,1.03,169838,30244,B3Q
N[C@@H](CCC(N)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,169838,30244,B3Q
N[CH](CCC(N)=O)CC(O)=O,SMILES,CACTVS,3.341,169838,30244,B3Q
O=C(N)CCC(N)CC(=O)O,SMILES,ACDLabs,10.04,169838,30244,B3Q
CC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,169839,30244,MAA
CN[C@@H](C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,169839,30244,MAA
CN[CH](C)C(O)=O,SMILES,CACTVS,3.370,169839,30244,MAA
C[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,169839,30244,MAA
GDFAOVXKHJXLEI-VKHMYHEASA-N,InChIKey,InChI,1.03,169839,30244,MAA
"InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,169839,30244,MAA
O=C(O)C(NC)C,SMILES,ACDLabs,12.01,169839,30244,MAA
CNC(CCCNC(=N)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,169840,30244,MMO
CN[C@@H](CCCNC(N)=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,169840,30244,MMO
CN[CH](CCCNC(N)=N)C(O)=O,SMILES,CACTVS,3.370,169840,30244,MMO
"InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1",InChI,InChI,1.03,169840,30244,MMO
NTWVQPHTOUKMDI-YFKPBYRVSA-N,InChIKey,InChI,1.03,169840,30244,MMO
O=C(O)C(NC)CCCNC(=[N@H])N,SMILES,ACDLabs,12.01,169840,30244,MMO
[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,169840,30244,MMO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,169841,30244,NH2
N,SMILES,ACDLabs,10.04,169841,30244,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,169841,30244,NH2
[NH2],SMILES,CACTVS,3.341,169841,30244,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,169841,30244,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,169841,30244,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169841,30244,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,169842,30244,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169842,30244,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,169842,30244,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,169842,30244,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,169842,30244,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,169842,30244,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,169842,30244,NLE
InChI=1S/Zn/q+2,InChI,InChI,1.03,169843,30244,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,169843,30244,ZN
[Zn++],SMILES,CACTVS,3.341,169843,30244,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,169843,30244,ZN
[Zn+2],SMILES,ACDLabs,10.04,169843,30244,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,169843,30244,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169843,30244,ZN
BBJIPMIXTXKYLZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,169844,30244,B3D
C(C(CC(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,169844,30244,B3D
C(C(CC(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,169844,30244,B3D
"InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)",InChI,InChI,1.03,169844,30244,B3D
NC(CC(O)=O)CC(O)=O,SMILES,CACTVS,3.370,169844,30244,B3D
NC(CC(O)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.370,169844,30244,B3D
O=C(O)CC(N)CC(=O)O,SMILES,ACDLabs,12.01,169844,30244,B3D
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,169967,30250,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169967,30250,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,169967,30250,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,169967,30250,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,169967,30250,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,169967,30250,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,169967,30250,5CM
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,169968,30250,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,169968,30250,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169968,30250,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,169968,30250,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,169968,30250,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,169968,30250,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,169968,30250,8OG
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,169989,30251,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169989,30251,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,169989,30251,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,169989,30251,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,169989,30251,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,169989,30251,5CM
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,169990,30251,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,169990,30251,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,169990,30251,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,169990,30251,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,169990,30251,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,169990,30251,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,169990,30251,8OG
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,170011,30252,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170011,30252,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,170011,30252,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,170011,30252,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,170011,30252,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,170011,30252,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,170011,30252,5CM
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,170012,30252,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,170012,30252,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170012,30252,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,170012,30252,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,170012,30252,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,170012,30252,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,170012,30252,8OG
C[n+]1cnc2c(c1N)ncn2C3CC(C(O3)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,170080,30255,MA7
C[n+]1cnc2c(c1N)ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170080,30255,MA7
C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,170080,30255,MA7
C[n+]1cnc2n(cnc2c1N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.341,170080,30255,MA7
"InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p+1/t6-,7+,8+/m0/s1",InChI,InChI,1.03,170080,30255,MA7
O=P(O)(O)OCC3OC(n2cnc1c(N)[n+](cnc12)C)CC3O,SMILES,ACDLabs,10.04,170080,30255,MA7
ZADFQQACHTYMIF-XLPZGREQSA-O,InChIKey,InChI,1.03,170080,30255,MA7
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,170142,30258,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,170142,30258,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,170142,30258,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,170142,30258,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,170142,30258,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,170142,30258,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,170142,30258,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,170238,30263,NH2
N,SMILES,ACDLabs,10.04,170238,30263,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,170238,30263,NH2
[NH2],SMILES,CACTVS,3.341,170238,30263,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,170238,30263,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,170238,30263,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170238,30263,NH2
BrCc1cc(CBr)cc(CBr)c1,SMILES,CACTVS,3.370,170278,30267,ZBR
BrCc1cc(CBr)cc(CBr)c1,SMILES_CANONICAL,CACTVS,3.370,170278,30267,ZBR
BrCc1cc(cc(c1)CBr)CBr,SMILES,ACDLabs,12.01,170278,30267,ZBR
GHITVUOBZBZMND-UHFFFAOYSA-N,InChIKey,InChI,1.03,170278,30267,ZBR
"InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2",InChI,InChI,1.03,170278,30267,ZBR
c1c(cc(cc1CBr)CBr)CBr,SMILES,OpenEye OEToolkits,1.7.2,170278,30267,ZBR
c1c(cc(cc1CBr)CBr)CBr,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,170278,30267,ZBR
InChI=1S/Zn/q+2,InChI,InChI,1.03,170416,30276,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,170416,30276,ZN
[Zn++],SMILES,CACTVS,3.341,170416,30276,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,170416,30276,ZN
[Zn+2],SMILES,ACDLabs,10.04,170416,30276,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,170416,30276,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170416,30276,ZN
COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS,SMILES,CACTVS,3.385,170523,30285,4N1
COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS,SMILES_CANONICAL,CACTVS,3.385,170523,30285,4N1
Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC,SMILES,OpenEye OEToolkits,1.7.6,170523,30285,4N1
Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,170523,30285,4N1
IOWWPLTUCPQFIL-UHFFFAOYSA-O,InChIKey,InChI,1.03,170523,30285,4N1
"InChI=1S/C16H18N4O2S/c1-9-7-20(12(8-23)10(2)14(9)22-4)16-17-11-5-6-13(21-3)18-15(11)19-16/h5-7H,8H2,1-4H3,(H-,17,18,19,23)/p+1",InChI,InChI,1.03,170523,30285,4N1
c1(OC)nc2c(cc1)nc(n2)[n+]3c(c(c(OC)c(c3)C)C)CS,SMILES,ACDLabs,12.01,170523,30285,4N1
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,170651,30291,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170651,30291,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,170651,30291,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,170651,30291,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,170651,30291,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,170651,30291,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,170651,30291,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,170652,30291,NH2
N,SMILES,ACDLabs,10.04,170652,30291,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,170652,30291,NH2
[NH2],SMILES,CACTVS,3.341,170652,30291,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,170652,30291,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,170652,30291,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170652,30291,NH2
CC=O,SMILES,CACTVS,3.341,170884,30305,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,170884,30305,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,170884,30305,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170884,30305,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,170884,30305,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,170884,30305,ACE
O=CC,SMILES,ACDLabs,10.04,170884,30305,ACE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,170885,30305,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,170885,30305,CA
[Ca++],SMILES,CACTVS,3.341,170885,30305,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,170885,30305,CA
[Ca+2],SMILES,ACDLabs,10.04,170885,30305,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,170885,30305,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170885,30305,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,170886,30305,NH2
N,SMILES,ACDLabs,10.04,170886,30305,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,170886,30305,NH2
[NH2],SMILES,CACTVS,3.341,170886,30305,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,170886,30305,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,170886,30305,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170886,30305,NH2
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,170887,30305,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,170887,30305,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,170887,30305,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,170887,30305,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,170887,30305,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,170887,30305,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,170887,30305,SEP
C(CN=[N+]=N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.6.1,170929,30307,AZH
C(CN=[N+]=N)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,170929,30307,AZH
"InChI=1S/C4H8N4O2/c5-3(4(9)10)1-2-7-8-6/h3,6H,1-2,5H2/p+1/t3-/m0/s1",InChI,InChI,1.03,170929,30307,AZH
N[C@@H](CCN=[N+]=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,170929,30307,AZH
N[CH](CCN=[N+]=N)C(O)=O,SMILES,CACTVS,3.352,170929,30307,AZH
O=C(O)C(N)CC\N=[N+]=[N@H],SMILES,ACDLabs,10.04,170929,30307,AZH
ZYCQYIKWMNNPJE-VKHMYHEASA-O,InChIKey,InChI,1.03,170929,30307,AZH
Cc1cccc(Nc2ccccc2)c1,SMILES,CACTVS,3.385,170950,30308,9XG
Cc1cccc(Nc2ccccc2)c1,SMILES_CANONICAL,CACTVS,3.385,170950,30308,9XG
Cc1cccc(c1)Nc2ccccc2,SMILES,ACDLabs,12.01,170950,30308,9XG
Cc1cccc(c1)Nc2ccccc2,SMILES,OpenEye OEToolkits,2.0.6,170950,30308,9XG
Cc1cccc(c1)Nc2ccccc2,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,170950,30308,9XG
"InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3",InChI,InChI,1.03,170950,30308,9XG
TWPMMLHBHPYSMT-UHFFFAOYSA-N,InChIKey,InChI,1.03,170950,30308,9XG
InChI=1/H3N/h1H3,InChI,InChI,1.02b,171155,30318,NH2
N,SMILES,ACDLabs,10.04,171155,30318,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,171155,30318,NH2
[NH2],SMILES,CACTVS,3.341,171155,30318,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,171155,30318,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,171155,30318,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171155,30318,NH2
C(O)c1cc(ccc1)C,SMILES,ACDLabs,12.01,171174,30319,B74
Cc1cccc(CO)c1,SMILES,CACTVS,3.385,171174,30319,B74
Cc1cccc(CO)c1,SMILES_CANONICAL,CACTVS,3.385,171174,30319,B74
Cc1cccc(c1)CO,SMILES,OpenEye OEToolkits,2.0.6,171174,30319,B74
Cc1cccc(c1)CO,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,171174,30319,B74
"InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",InChI,InChI,1.03,171174,30319,B74
JJCKHVUTVOPLBV-UHFFFAOYSA-N,InChIKey,InChI,1.03,171174,30319,B74
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,171348,30328,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171348,30328,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,171348,30328,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,171348,30328,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,171348,30328,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,171348,30328,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,171348,30328,5CM
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,171349,30328,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,171349,30328,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171349,30328,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,171349,30328,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,171349,30328,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,171349,30328,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,171349,30328,8OG
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,SMILES,OpenEye OEToolkits,1.5.0,171350,30328,DCZ
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,172041,30362,DGL
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171350,30328,DCZ
CKTSBUTUHBMZGZ-SHYZEUOFSA-N,InChIKey,InChI,1.03,171350,30328,DCZ
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,171350,30328,DCZ
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2,SMILES_CANONICAL,CACTVS,3.341,171350,30328,DCZ
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2,SMILES,CACTVS,3.341,171350,30328,DCZ
O=C1N=C(N)C=CN1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,171350,30328,DCZ
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,171371,30329,5CM
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171371,30329,5CM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,171371,30329,5CM
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,171371,30329,5CM
"InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,171371,30329,5CM
O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,171371,30329,5CM
RGDVNLHBCKWZDA-XLPZGREQSA-N,InChIKey,InChI,1.03,171371,30329,5CM
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,171372,30329,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,171372,30329,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171372,30329,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,171372,30329,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,171372,30329,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,171372,30329,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,171372,30329,8OG
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,SMILES,OpenEye OEToolkits,1.5.0,171373,30329,DCZ
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171373,30329,DCZ
CKTSBUTUHBMZGZ-SHYZEUOFSA-N,InChIKey,InChI,1.03,171373,30329,DCZ
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,171373,30329,DCZ
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2,SMILES_CANONICAL,CACTVS,3.341,171373,30329,DCZ
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2,SMILES,CACTVS,3.341,171373,30329,DCZ
O=C1N=C(N)C=CN1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,171373,30329,DCZ
C(C(=O)O)CCS,SMILES,ACDLabs,12.01,171456,30333,H00
C(CC(=O)O)CS,SMILES,OpenEye OEToolkits,2.0.6,171456,30333,H00
C(CC(=O)O)CS,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,171456,30333,H00
DTRIDVOOPAQEEL-UHFFFAOYSA-N,InChIKey,InChI,1.03,171456,30333,H00
"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)",InChI,InChI,1.03,171456,30333,H00
OC(=O)CCCS,SMILES,CACTVS,3.385,171456,30333,H00
OC(=O)CCCS,SMILES_CANONICAL,CACTVS,3.385,171456,30333,H00
InChI=1/H3N/h1H3,InChI,InChI,1.02b,171457,30333,NH2
N,SMILES,ACDLabs,10.04,171457,30333,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,171457,30333,NH2
[NH2],SMILES,CACTVS,3.341,171457,30333,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,171457,30333,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,171457,30333,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171457,30333,NH2
Cc1cccc(c1)c2cccc(C)c2,SMILES,CACTVS,3.385,171458,30333,B0I
Cc1cccc(c1)c2cccc(C)c2,SMILES_CANONICAL,CACTVS,3.385,171458,30333,B0I
Cc1cccc(c1)c2cccc(c2)C,SMILES,OpenEye OEToolkits,2.0.6,171458,30333,B0I
Cc1cccc(c1)c2cccc(c2)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,171458,30333,B0I
Cc2cc(c1cc(C)ccc1)ccc2,SMILES,ACDLabs,12.01,171458,30333,B0I
GVEDOIATHPCYGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,171458,30333,B0I
"InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3",InChI,InChI,1.03,171458,30333,B0I
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171459,30333,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171459,30333,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171459,30333,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,171459,30333,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,171459,30333,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,171459,30333,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,171459,30333,DAL
"InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2",InChI,InChI,1.03,171512,30336,BVV
NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1,SMILES,CACTVS,3.385,171512,30336,BVV
NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1,SMILES_CANONICAL,CACTVS,3.385,171512,30336,BVV
UDAHUTJVVAQSQI-UHFFFAOYSA-P,InChIKey,InChI,1.03,171512,30336,BVV
c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N,SMILES,ACDLabs,12.01,171512,30336,BVV
c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N,SMILES,OpenEye OEToolkits,2.0.6,171512,30336,BVV
c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,171512,30336,BVV
"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",InChI,InChI,1.03,171701,30346,BE2
Nc1ccccc1C(O)=O,SMILES,CACTVS,3.341,171701,30346,BE2
Nc1ccccc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171701,30346,BE2
O=C(O)c1ccccc1N,SMILES,ACDLabs,10.04,171701,30346,BE2
RWZYAGGXGHYGMB-UHFFFAOYSA-N,InChIKey,InChI,1.03,171701,30346,BE2
c1ccc(c(c1)C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171701,30346,BE2
c1ccc(c(c1)C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171701,30346,BE2
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,171702,30346,DPN
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,172041,30362,DGL
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,171702,30346,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,171702,30346,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,171702,30346,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,171702,30346,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,171702,30346,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,171702,30346,DPN
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,171703,30346,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.6,171703,30346,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,171703,30346,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,171703,30346,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,171703,30346,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,171703,30346,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,171703,30346,ORN
"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",InChI,InChI,1.03,171719,30347,BE2
Nc1ccccc1C(O)=O,SMILES,CACTVS,3.341,171719,30347,BE2
Nc1ccccc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171719,30347,BE2
O=C(O)c1ccccc1N,SMILES,ACDLabs,10.04,171719,30347,BE2
RWZYAGGXGHYGMB-UHFFFAOYSA-N,InChIKey,InChI,1.03,171719,30347,BE2
c1ccc(c(c1)C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171719,30347,BE2
c1ccc(c(c1)C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171719,30347,BE2
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,171720,30347,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,171720,30347,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,171720,30347,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,171720,30347,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,171720,30347,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,171720,30347,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,171720,30347,DPN
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,171721,30347,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.6,171721,30347,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,171721,30347,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,171721,30347,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,171721,30347,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,171721,30347,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,171721,30347,ORN
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171886,30355,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171886,30355,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,171886,30355,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171886,30355,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,171886,30355,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,171886,30355,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,171886,30355,DGN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,171887,30355,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171887,30355,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171887,30355,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,171887,30355,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,171887,30355,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,171887,30355,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,171887,30355,DPR
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,171888,30355,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171888,30355,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,171888,30355,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171888,30355,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,171888,30355,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,171888,30355,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,171888,30355,DAR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,171905,30356,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171905,30356,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171905,30356,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,171905,30356,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,171905,30356,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,171905,30356,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,171905,30356,DPR
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,171906,30356,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171906,30356,DSG
DCXYFEDJOCDNAF-UWTATZPHSA-N,InChIKey,InChI,1.03,171906,30356,DSG
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,171906,30356,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171906,30356,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,171906,30356,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,171906,30356,DSG
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171907,30356,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171907,30356,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,171907,30356,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,171907,30356,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171907,30356,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,171907,30356,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,171907,30356,DLY
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,171924,30357,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171924,30357,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,171924,30357,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171924,30357,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,171924,30357,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,171924,30357,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,171924,30357,DAR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,171925,30357,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171925,30357,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171925,30357,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,171925,30357,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,171925,30357,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,171925,30357,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,171925,30357,DPR
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,171926,30357,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171926,30357,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,171926,30357,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,171926,30357,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,171926,30357,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,171926,30357,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,171926,30357,DGL
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171927,30357,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171927,30357,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,171927,30357,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171927,30357,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,171927,30357,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,171927,30357,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,171927,30357,DGN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,171944,30358,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171944,30358,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171944,30358,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,171944,30358,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,171944,30358,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,171944,30358,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,171944,30358,DPR
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171945,30358,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171945,30358,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,171945,30358,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171945,30358,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,171945,30358,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,171945,30358,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,171945,30358,DGN
HNDVDQJCIGZPNO-RXMQYKEDSA-O,InChIKey,InChI,1.03,171946,30358,DHI
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1",InChI,InChI,1.03,171946,30358,DHI
N[C@H](Cc1c[nH]c[nH+]1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171946,30358,DHI
N[CH](Cc1c[nH]c[nH+]1)C(O)=O,SMILES,CACTVS,3.341,171946,30358,DHI
O=C(O)C(N)Cc1cnc[nH+]1,SMILES,ACDLabs,10.04,171946,30358,DHI
c1c([nH+]c[nH]1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171946,30358,DHI
c1c([nH+]c[nH]1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171946,30358,DHI
CC(C)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171963,30359,DLE
CC(C)C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171963,30359,DLE
CC(C)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171963,30359,DLE
CC(C)C[CH](N)C(O)=O,SMILES,CACTVS,3.341,171963,30359,DLE
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,171963,30359,DLE
O=C(O)C(N)CC(C)C,SMILES,ACDLabs,10.04,171963,30359,DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N,InChIKey,InChI,1.03,171963,30359,DLE
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,171964,30359,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171964,30359,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171964,30359,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,171964,30359,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,171964,30359,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,171964,30359,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,171964,30359,DPR
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,171965,30359,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,171965,30359,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171965,30359,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171965,30359,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,171965,30359,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,171965,30359,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,171965,30359,DTH
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171966,30359,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171966,30359,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171966,30359,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,171966,30359,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171966,30359,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,171966,30359,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,171966,30359,DVA
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171996,30360,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171996,30360,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171996,30360,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,171996,30360,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171996,30360,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,171996,30360,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,171996,30360,DVA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,171997,30360,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,171997,30360,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,171997,30360,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,171997,30360,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,171997,30360,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,171997,30360,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,171997,30360,DAL
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,171998,30360,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171998,30360,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,171998,30360,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,171998,30360,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,171998,30360,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,171998,30360,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,171998,30360,DPR
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,171999,30360,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,171999,30360,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,171999,30360,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,171999,30360,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,171999,30360,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,171999,30360,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,171999,30360,DGL
HNDVDQJCIGZPNO-RXMQYKEDSA-O,InChIKey,InChI,1.03,172000,30360,DHI
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1",InChI,InChI,1.03,172000,30360,DHI
N[C@H](Cc1c[nH]c[nH+]1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172000,30360,DHI
N[CH](Cc1c[nH]c[nH+]1)C(O)=O,SMILES,CACTVS,3.341,172000,30360,DHI
O=C(O)C(N)Cc1cnc[nH+]1,SMILES,ACDLabs,10.04,172000,30360,DHI
c1c([nH+]c[nH]1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172000,30360,DHI
c1c([nH+]c[nH]1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172000,30360,DHI
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,172018,30361,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172018,30361,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,172018,30361,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,172018,30361,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172018,30361,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,172018,30361,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,172018,30361,DSN
"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",InChI,InChI,1.03,172019,30361,DTY
N[C@H](Cc1ccc(O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172019,30361,DTY
N[CH](Cc1ccc(O)cc1)C(O)=O,SMILES,CACTVS,3.341,172019,30361,DTY
O=C(O)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,172019,30361,DTY
OUYCCCASQSFEME-MRVPVSSYSA-N,InChIKey,InChI,1.03,172019,30361,DTY
c1cc(ccc1CC(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,172019,30361,DTY
c1cc(ccc1C[C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172019,30361,DTY
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172020,30361,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172020,30361,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172020,30361,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,172020,30361,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,172020,30361,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,172020,30361,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,172020,30361,DAL
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,172021,30361,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172021,30361,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,172021,30361,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172021,30361,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,172021,30361,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,172021,30361,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,172021,30361,DCY
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172022,30361,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172022,30361,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,172022,30361,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,172022,30361,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172022,30361,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,172022,30361,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,172022,30361,DLY
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172023,30361,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172023,30361,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172023,30361,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,172023,30361,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,172023,30361,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,172023,30361,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,172023,30361,DPR
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,172041,30362,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172041,30362,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,172041,30362,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172041,30362,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,172041,30362,DGL
C(CCN)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172042,30362,DLY
C(CCN)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172042,30362,DLY
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",InChI,InChI,1.03,172042,30362,DLY
KDXKERNSBIXSRK-RXMQYKEDSA-N,InChIKey,InChI,1.03,172042,30362,DLY
NCCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172042,30362,DLY
NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,172042,30362,DLY
O=C(O)C(N)CCCCN,SMILES,ACDLabs,10.04,172042,30362,DLY
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172043,30362,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172043,30362,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172043,30362,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,172043,30362,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,172043,30362,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,172043,30362,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,172043,30362,DPR
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172044,30362,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172044,30362,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172044,30362,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,172044,30362,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172044,30362,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,172044,30362,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,172044,30362,DVA
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,172062,30363,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172062,30363,DSG
DCXYFEDJOCDNAF-UWTATZPHSA-N,InChIKey,InChI,1.03,172062,30363,DSG
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,172062,30363,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172062,30363,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,172062,30363,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,172062,30363,DSG
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,172063,30363,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172063,30363,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,172063,30363,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172063,30363,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,172063,30363,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,172063,30363,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,172063,30363,DCY
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172064,30363,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172064,30363,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172064,30363,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,172064,30363,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,172064,30363,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,172064,30363,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,172064,30363,DPR
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172065,30363,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172065,30363,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172065,30363,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,172065,30363,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172065,30363,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,172065,30363,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,172065,30363,DVA
HNDVDQJCIGZPNO-RXMQYKEDSA-O,InChIKey,InChI,1.03,172083,30364,DHI
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1",InChI,InChI,1.03,172083,30364,DHI
N[C@H](Cc1c[nH]c[nH+]1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172083,30364,DHI
N[CH](Cc1c[nH]c[nH+]1)C(O)=O,SMILES,CACTVS,3.341,172083,30364,DHI
O=C(O)C(N)Cc1cnc[nH+]1,SMILES,ACDLabs,10.04,172083,30364,DHI
c1c([nH+]c[nH]1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172083,30364,DHI
c1c([nH+]c[nH]1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172083,30364,DHI
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,172084,30364,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172084,30364,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,172084,30364,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,172084,30364,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172084,30364,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,172084,30364,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,172084,30364,DAS
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,172085,30364,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172085,30364,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,172085,30364,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,172085,30364,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172085,30364,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,172085,30364,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,172085,30364,DSN
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,172086,30364,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172086,30364,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,172086,30364,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172086,30364,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,172086,30364,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,172086,30364,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,172086,30364,DGL
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172087,30364,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172087,30364,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,172087,30364,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172087,30364,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,172087,30364,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,172087,30364,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,172087,30364,DGN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172105,30365,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172105,30365,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172105,30365,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,172105,30365,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,172105,30365,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,172105,30365,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,172105,30365,DPR
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,172106,30365,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,172106,30365,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172106,30365,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172106,30365,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,172106,30365,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,172106,30365,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,172106,30365,DTH
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,172107,30365,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172107,30365,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,172107,30365,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,172107,30365,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172107,30365,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,172107,30365,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,172107,30365,DAS
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172124,30366,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172124,30366,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,172124,30366,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,172124,30366,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,172124,30366,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,172124,30366,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,172124,30366,DPR
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,172125,30366,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,172125,30366,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172125,30366,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172125,30366,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,172125,30366,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,172125,30366,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,172125,30366,DTH
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,172126,30366,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172126,30366,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,172126,30366,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,172126,30366,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172126,30366,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,172126,30366,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,172126,30366,DAS
InChI=1/H3N/h1H3,InChI,InChI,1.02b,172306,30376,NH2
N,SMILES,ACDLabs,10.04,172306,30376,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,172306,30376,NH2
[NH2],SMILES,CACTVS,3.341,172306,30376,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,172306,30376,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,172306,30376,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172306,30376,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,172325,30377,NH2
N,SMILES,ACDLabs,10.04,172325,30377,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,172325,30377,NH2
[NH2],SMILES,CACTVS,3.341,172325,30377,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,172325,30377,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,172325,30377,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172325,30377,NH2
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,172384,30380,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,172384,30380,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172384,30380,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,172384,30380,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,172384,30380,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,172384,30380,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172384,30380,DPN
CNC(Cc1c[nH]c2c1cccc2)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,172403,30381,E9M
CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,172403,30381,E9M
CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,172403,30381,E9M
CN[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.385,172403,30381,E9M
CZCIKBSVHDNIDH-NSHDSACASA-N,InChIKey,InChI,1.03,172403,30381,E9M
"InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1",InChI,InChI,1.03,172403,30381,E9M
N(C)C(Cc1cnc2c1cccc2)C(=O)O,SMILES,ACDLabs,12.01,172403,30381,E9M
CNC(CCCNC(=N)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172404,30381,MMO
CN[C@@H](CCCNC(N)=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172404,30381,MMO
CN[CH](CCCNC(N)=N)C(O)=O,SMILES,CACTVS,3.370,172404,30381,MMO
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,173008,30414,DAB
"InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1",InChI,InChI,1.03,172404,30381,MMO
NTWVQPHTOUKMDI-YFKPBYRVSA-N,InChIKey,InChI,1.03,172404,30381,MMO
O=C(O)C(NC)CCCNC(=[N@H])N,SMILES,ACDLabs,12.01,172404,30381,MMO
[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172404,30381,MMO
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,172405,30381,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,172405,30381,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172405,30381,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,172405,30381,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,172405,30381,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,172405,30381,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172405,30381,DPN
CNC(CCCNC(=N)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172423,30382,MMO
CN[C@@H](CCCNC(N)=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172423,30382,MMO
CN[CH](CCCNC(N)=N)C(O)=O,SMILES,CACTVS,3.370,172423,30382,MMO
"InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1",InChI,InChI,1.03,172423,30382,MMO
NTWVQPHTOUKMDI-YFKPBYRVSA-N,InChIKey,InChI,1.03,172423,30382,MMO
O=C(O)C(NC)CCCNC(=[N@H])N,SMILES,ACDLabs,12.01,172423,30382,MMO
[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172423,30382,MMO
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,172424,30382,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,172424,30382,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172424,30382,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,172424,30382,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,172424,30382,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,172424,30382,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172424,30382,DPN
CNC(Cc1cnc[nH]1)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,172442,30383,E9V
CN[C@@H](Cc1[nH]cnc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,172442,30383,E9V
CN[C@@H](Cc1cnc[nH]1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,172442,30383,E9V
CN[CH](Cc1[nH]cnc1)C(O)=O,SMILES,CACTVS,3.385,172442,30383,E9V
CYZKJBZEIFWZSR-LURJTMIESA-N,InChIKey,InChI,1.03,172442,30383,E9V
"InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",InChI,InChI,1.03,172442,30383,E9V
N(C(C(=O)O)Cc1cncn1)C,SMILES,ACDLabs,12.01,172442,30383,E9V
CNC(CCCNC(=N)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,172443,30383,MMO
CN[C@@H](CCCNC(N)=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172443,30383,MMO
CN[CH](CCCNC(N)=N)C(O)=O,SMILES,CACTVS,3.370,172443,30383,MMO
"InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1",InChI,InChI,1.03,172443,30383,MMO
NTWVQPHTOUKMDI-YFKPBYRVSA-N,InChIKey,InChI,1.03,172443,30383,MMO
O=C(O)C(NC)CCCNC(=[N@H])N,SMILES,ACDLabs,12.01,172443,30383,MMO
[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,172443,30383,MMO
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,172444,30383,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,172444,30383,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,172444,30383,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,172444,30383,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,172444,30383,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,172444,30383,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172444,30383,DPN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,172504,30388,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,172504,30388,CA
[Ca++],SMILES,CACTVS,3.341,172504,30388,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,172504,30388,CA
[Ca+2],SMILES,ACDLabs,10.04,172504,30388,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,172504,30388,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172504,30388,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,172624,30396,NH2
N,SMILES,ACDLabs,10.04,172624,30396,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,172624,30396,NH2
[NH2],SMILES,CACTVS,3.341,172624,30396,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,172624,30396,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,172624,30396,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172624,30396,NH2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,172711,30400,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,172711,30400,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172711,30400,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,172711,30400,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,172711,30400,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,172711,30400,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,172711,30400,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172712,30400,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,172712,30400,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,172712,30400,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,172712,30400,17F
N,SMILES,ACDLabs,10.04,176726,30615,NH2
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,172712,30400,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,172712,30400,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,172712,30400,17F
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,172713,30400,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,172713,30400,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,172713,30400,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,172713,30400,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,172713,30400,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,172713,30400,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172713,30400,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,172714,30400,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,172714,30400,MG
[Mg++],SMILES,CACTVS,3.341,172714,30400,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,172714,30400,MG
[Mg+2],SMILES,ACDLabs,10.04,172714,30400,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,172714,30400,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172714,30400,MG
Clc1ccc(C[C@H]2C[C@@H](CCN2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1,SMILES_CANONICAL,CACTVS,3.385,172715,30400,EWS
Clc1ccc(C[CH]2C[CH](CCN2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1,SMILES,CACTVS,3.385,172715,30400,EWS
GGXKHDYKPGTZBA-SJORKVTESA-N,InChIKey,InChI,1.03,172715,30400,EWS
"InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/t16-,17+/m1/s1",InChI,InChI,1.03,172715,30400,EWS
c1cc(ccc1CC2CC(CCN2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl,SMILES,OpenEye OEToolkits,2.0.6,172715,30400,EWS
c1cc(ccc1C[C@H]2C[C@@H](CCN2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,172715,30400,EWS
c1cc(ccc1Cl)CC2CC(CCN2)NC(=O)c3cnc4ccc(cc34)Br,SMILES,ACDLabs,12.01,172715,30400,EWS
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,172737,30401,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,172737,30401,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172737,30401,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,172737,30401,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,172737,30401,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,172737,30401,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,172737,30401,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172738,30401,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,172738,30401,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,172738,30401,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,172738,30401,17F
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,172738,30401,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,172738,30401,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,172738,30401,17F
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,172739,30401,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,172739,30401,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,172739,30401,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,172739,30401,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,172739,30401,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,172739,30401,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172739,30401,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,172740,30401,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,172740,30401,MG
[Mg++],SMILES,CACTVS,3.341,172740,30401,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,172740,30401,MG
[Mg+2],SMILES,ACDLabs,10.04,172740,30401,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,172740,30401,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172740,30401,MG
COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC,SMILES,CACTVS,3.385,172762,30402,EWV
COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC,SMILES_CANONICAL,CACTVS,3.385,172762,30402,EWV
COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5,SMILES,OpenEye OEToolkits,2.0.6,172762,30402,EWV
COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,172762,30402,EWV
FPJQGFLUORYYPE-UHFFFAOYSA-N,InChIKey,InChI,1.03,172762,30402,EWV
"InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",InChI,InChI,1.03,172762,30402,EWV
c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC,SMILES,ACDLabs,12.01,172762,30402,EWV
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,172787,30403,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,172787,30403,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172787,30403,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,172787,30403,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,172787,30403,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,172787,30403,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,172787,30403,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,172788,30403,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,172788,30403,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,172788,30403,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,172788,30403,17F
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,172788,30403,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,172788,30403,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,172788,30403,17F
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,172789,30403,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,172789,30403,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,172789,30403,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,172789,30403,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,172789,30403,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,172789,30403,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172789,30403,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,172790,30403,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,172790,30403,MG
[Mg++],SMILES,CACTVS,3.341,172790,30403,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,172790,30403,MG
[Mg+2],SMILES,ACDLabs,10.04,172790,30403,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,172790,30403,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172790,30403,MG
Clc1ccc(C[C@H]2C[C@@H](CCN2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1,SMILES_CANONICAL,CACTVS,3.385,172791,30403,EWS
Clc1ccc(C[CH]2C[CH](CCN2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1,SMILES,CACTVS,3.385,172791,30403,EWS
GGXKHDYKPGTZBA-SJORKVTESA-N,InChIKey,InChI,1.03,172791,30403,EWS
"InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/t16-,17+/m1/s1",InChI,InChI,1.03,172791,30403,EWS
c1cc(ccc1CC2CC(CCN2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl,SMILES,OpenEye OEToolkits,2.0.6,172791,30403,EWS
c1cc(ccc1C[C@H]2C[C@@H](CCN2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,172791,30403,EWS
c1cc(ccc1Cl)CC2CC(CCN2)NC(=O)c3cnc4ccc(cc34)Br,SMILES,ACDLabs,12.01,172791,30403,EWS
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,172830,30405,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172830,30405,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,172830,30405,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,172830,30405,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172830,30405,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,172830,30405,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,172830,30405,HYP
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172955,30411,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172955,30411,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172955,30411,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,172955,30411,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,172955,30411,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,172955,30411,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,172955,30411,NLE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,172990,30413,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,172990,30413,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,172990,30413,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,172990,30413,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,172990,30413,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,172990,30413,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,172990,30413,NLE
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,173008,30414,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173008,30414,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,173008,30414,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,173008,30414,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,173008,30414,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,173008,30414,DAB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173183,30424,NH2
N,SMILES,ACDLabs,10.04,173183,30424,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173183,30424,NH2
[NH2],SMILES,CACTVS,3.341,173183,30424,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173183,30424,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173183,30424,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173183,30424,NH2
CC=O,SMILES,CACTVS,3.341,173184,30424,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,173184,30424,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,173184,30424,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173184,30424,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,173184,30424,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,173184,30424,ACE
O=CC,SMILES,ACDLabs,10.04,173184,30424,ACE
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,173208,30425,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,173208,30425,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173208,30425,PX4
CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,CACTVS,3.341,173208,30425,PX4
CITHEXJVPOWHKC-UUWRZZSWSA-O,InChIKey,InChI,1.03,173208,30425,PX4
"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",InChI,InChI,1.03,173208,30425,PX4
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,173208,30425,PX4
FKNQFGJONOIPTF-UHFFFAOYSA-N,InChIKey,InChI,1.03,173209,30425,NA
InChI=1S/Na/q+1,InChI,InChI,1.03,173209,30425,NA
[Na+],SMILES,ACDLabs,10.04,173209,30425,NA
[Na+],SMILES,CACTVS,3.341,173209,30425,NA
[Na+],SMILES,OpenEye OEToolkits,1.5.0,173209,30425,NA
[Na+],SMILES_CANONICAL,CACTVS,3.341,173209,30425,NA
[Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173209,30425,NA
InChI=1S/ClH/h1H/p-1,InChI,InChI,1.03,173210,30425,CL
VEXZGXHMUGYJMC-UHFFFAOYSA-M,InChIKey,InChI,1.03,173210,30425,CL
[Cl-],SMILES,ACDLabs,10.04,173210,30425,CL
[Cl-],SMILES,CACTVS,3.341,173210,30425,CL
[Cl-],SMILES,OpenEye OEToolkits,1.5.0,173210,30425,CL
[Cl-],SMILES_CANONICAL,CACTVS,3.341,173210,30425,CL
[Cl-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173210,30425,CL
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,173232,30426,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,173232,30426,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173232,30426,PX4
CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,CACTVS,3.341,173232,30426,PX4
CITHEXJVPOWHKC-UUWRZZSWSA-O,InChIKey,InChI,1.03,173232,30426,PX4
"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",InChI,InChI,1.03,173232,30426,PX4
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,173232,30426,PX4
FKNQFGJONOIPTF-UHFFFAOYSA-N,InChIKey,InChI,1.03,173233,30426,NA
InChI=1S/Na/q+1,InChI,InChI,1.03,173233,30426,NA
[Na+],SMILES,ACDLabs,10.04,173233,30426,NA
[Na+],SMILES,CACTVS,3.341,173233,30426,NA
[Na+],SMILES,OpenEye OEToolkits,1.5.0,173233,30426,NA
[Na+],SMILES_CANONICAL,CACTVS,3.341,173233,30426,NA
[Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173233,30426,NA
InChI=1S/ClH/h1H/p-1,InChI,InChI,1.03,173234,30426,CL
VEXZGXHMUGYJMC-UHFFFAOYSA-M,InChIKey,InChI,1.03,173234,30426,CL
[Cl-],SMILES,ACDLabs,10.04,173234,30426,CL
[Cl-],SMILES,CACTVS,3.341,173234,30426,CL
[Cl-],SMILES,OpenEye OEToolkits,1.5.0,173234,30426,CL
[Cl-],SMILES_CANONICAL,CACTVS,3.341,173234,30426,CL
[Cl-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173234,30426,CL
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,173316,30431,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,173316,30431,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,173316,30431,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,173316,30431,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,173316,30431,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,173316,30431,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,173316,30431,DPN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173527,30443,NH2
N,SMILES,ACDLabs,10.04,173527,30443,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173527,30443,NH2
[NH2],SMILES,CACTVS,3.341,173527,30443,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173527,30443,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173527,30443,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173527,30443,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173589,30446,NH2
N,SMILES,ACDLabs,10.04,173589,30446,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173589,30446,NH2
[NH2],SMILES,CACTVS,3.341,173589,30446,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173589,30446,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173589,30446,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173589,30446,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173604,30447,NH2
N,SMILES,ACDLabs,10.04,173604,30447,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173604,30447,NH2
[NH2],SMILES,CACTVS,3.341,173604,30447,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173604,30447,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173604,30447,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173604,30447,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173619,30448,NH2
N,SMILES,ACDLabs,10.04,173619,30448,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173619,30448,NH2
[NH2],SMILES,CACTVS,3.341,173619,30448,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173619,30448,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173619,30448,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173619,30448,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173635,30449,NH2
N,SMILES,ACDLabs,10.04,173635,30449,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173635,30449,NH2
[NH2],SMILES,CACTVS,3.341,173635,30449,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173635,30449,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173635,30449,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173635,30449,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173671,30451,NH2
N,SMILES,ACDLabs,10.04,173671,30451,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173671,30451,NH2
[NH2],SMILES,CACTVS,3.341,173671,30451,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173671,30451,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173671,30451,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173671,30451,NH2
C(CNC(=[NH2+])N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,173694,30452,4J5
C(CNC(=[NH2+])N)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,173694,30452,4J5
IFPQOXNWLSRZKX-VKHMYHEASA-O,InChIKey,InChI,1.03,173694,30452,4J5
"InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1",InChI,InChI,1.03,173694,30452,4J5
N[C@@H](CCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.385,173694,30452,4J5
N[CH](CCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.385,173694,30452,4J5
OC(=O)C(N)CCNC(=[N@H2+])N,SMILES,ACDLabs,12.01,173694,30452,4J5
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,173695,30452,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173695,30452,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,173695,30452,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,173695,30452,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,173695,30452,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,173695,30452,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,173695,30452,DAB
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,173696,30452,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,173696,30452,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,173696,30452,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,173696,30452,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,173696,30452,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,173696,30452,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,173696,30452,DPR
CC=O,SMILES,CACTVS,3.341,173719,30453,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,173719,30453,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,173719,30453,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173719,30453,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,173719,30453,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,173719,30453,ACE
O=CC,SMILES,ACDLabs,10.04,173719,30453,ACE
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,173720,30453,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,173720,30453,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173720,30453,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,173720,30453,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,173720,30453,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,173720,30453,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,173720,30453,DAL
CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,173721,30453,NVA
CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173721,30453,NVA
CCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,173721,30453,NVA
CCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,173721,30453,NVA
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,173721,30453,NVA
O=C(O)C(N)CCC,SMILES,ACDLabs,10.04,173721,30453,NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,InChI,1.03,173721,30453,NVA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,173722,30453,NH2
N,SMILES,ACDLabs,10.04,173722,30453,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,173722,30453,NH2
[NH2],SMILES,CACTVS,3.341,173722,30453,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,173722,30453,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,173722,30453,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,173722,30453,NH2
CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3,SMILES,OpenEye OEToolkits,1.7.6,174176,30478,2VN
CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,174176,30478,2VN
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O,SMILES,CACTVS,3.385,174176,30478,2VN
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,174176,30478,2VN
"InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)",InChI,InChI,1.03,174176,30478,2VN
O=C(NC1CCCCC1)N(CCc2ccc(SC(C(=O)O)(C)C)cc2)CCCCC3CCCCC3,SMILES,ACDLabs,12.01,174176,30478,2VN
PKNYXWMTHFMHKD-UHFFFAOYSA-N,InChIKey,InChI,1.03,174176,30478,2VN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174197,30479,NH2
N,SMILES,ACDLabs,10.04,174197,30479,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174197,30479,NH2
[NH2],SMILES,CACTVS,3.341,174197,30479,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174197,30479,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174197,30479,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174197,30479,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174255,30482,NH2
N,SMILES,ACDLabs,10.04,174255,30482,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174255,30482,NH2
[NH2],SMILES,CACTVS,3.341,174255,30482,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174255,30482,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174255,30482,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174255,30482,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174277,30483,NH2
N,SMILES,ACDLabs,10.04,174277,30483,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174277,30483,NH2
[NH2],SMILES,CACTVS,3.341,174277,30483,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174277,30483,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174277,30483,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174277,30483,NH2
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174345,30486,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174345,30486,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174345,30486,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174345,30486,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174345,30486,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174345,30486,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174345,30486,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174362,30487,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174362,30487,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174362,30487,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174362,30487,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174362,30487,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174362,30487,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174362,30487,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174379,30488,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174379,30488,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174379,30488,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174379,30488,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174379,30488,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174379,30488,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174379,30488,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174396,30489,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174396,30489,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174396,30489,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174396,30489,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174396,30489,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174396,30489,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174396,30489,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174413,30490,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174413,30490,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174413,30490,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174413,30490,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174413,30490,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174413,30490,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174413,30490,DPR
InChI=1S/Zn/q+2,InChI,InChI,1.03,174431,30491,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,174431,30491,ZN
[Zn++],SMILES,CACTVS,3.341,174431,30491,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,174431,30491,ZN
[Zn+2],SMILES,ACDLabs,10.04,174431,30491,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,174431,30491,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174431,30491,ZN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174548,30496,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174548,30496,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174548,30496,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174548,30496,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174548,30496,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174548,30496,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174548,30496,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174549,30496,NH2
N,SMILES,ACDLabs,10.04,174549,30496,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174549,30496,NH2
[NH2],SMILES,CACTVS,3.341,174549,30496,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174549,30496,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174549,30496,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174549,30496,NH2
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,174550,30496,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174550,30496,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,174550,30496,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,174550,30496,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,174550,30496,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,174550,30496,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,174550,30496,AIB
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,174566,30497,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.6,174566,30497,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,174566,30497,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,174566,30497,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,174566,30497,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,174566,30497,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,174566,30497,ORN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174567,30497,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174567,30497,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174567,30497,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174567,30497,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174567,30497,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174567,30497,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174567,30497,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174568,30497,NH2
N,SMILES,ACDLabs,10.04,174568,30497,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174568,30497,NH2
[NH2],SMILES,CACTVS,3.341,174568,30497,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174568,30497,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174568,30497,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174568,30497,NH2
C(CC(=O)O)C(CC(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,174584,30498,B3E
C(CC(=O)O)[C@@H](CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174584,30498,B3E
"InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",InChI,InChI,1.03,174584,30498,B3E
N[C@@H](CCC(O)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,174584,30498,B3E
N[CH](CCC(O)=O)CC(O)=O,SMILES,CACTVS,3.341,174584,30498,B3E
O=C(O)CCC(N)CC(=O)O,SMILES,ACDLabs,10.04,174584,30498,B3E
XABCFXXGZPWJQP-BYPYZUCNSA-N,InChIKey,InChI,1.03,174584,30498,B3E
C(CCN)CC(CC(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,174585,30498,B3K
C(CCN)C[C@@H](CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174585,30498,B3K
"InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,174585,30498,B3K
NCCCC[C@H](N)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,174585,30498,B3K
NCCCC[CH](N)CC(O)=O,SMILES,CACTVS,3.341,174585,30498,B3K
O=C(O)CC(N)CCCCN,SMILES,ACDLabs,10.04,174585,30498,B3K
PJDINCOFOROBQW-LURJTMIESA-N,InChIKey,InChI,1.03,174585,30498,B3K
AKCRVYNORCOYQT-YFKPBYRVSA-N,InChIKey,InChI,1.03,174586,30498,MVA
CC(C)C(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,174586,30498,MVA
CC(C)[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174586,30498,MVA
CN[C@@H](C(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,174586,30498,MVA
CN[CH](C(C)C)C(O)=O,SMILES,CACTVS,3.370,174586,30498,MVA
"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,174586,30498,MVA
O=C(O)C(NC)C(C)C,SMILES,ACDLabs,12.01,174586,30498,MVA
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,174587,30498,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174587,30498,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,174587,30498,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,174587,30498,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,174587,30498,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,174587,30498,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,174587,30498,AIB
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174588,30498,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174588,30498,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174588,30498,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174588,30498,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174588,30498,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174588,30498,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174588,30498,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174589,30498,NH2
N,SMILES,ACDLabs,10.04,174589,30498,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174589,30498,NH2
[NH2],SMILES,CACTVS,3.341,174589,30498,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174589,30498,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174589,30498,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174589,30498,NH2
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,174605,30499,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174605,30499,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,174605,30499,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,174605,30499,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,174605,30499,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,174605,30499,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,174605,30499,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174606,30499,NH2
N,SMILES,ACDLabs,10.04,174606,30499,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174606,30499,NH2
[NH2],SMILES,CACTVS,3.341,174606,30499,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174606,30499,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174606,30499,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174606,30499,NH2
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,174607,30499,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174607,30499,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,174607,30499,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,174607,30499,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,174607,30499,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,174607,30499,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,174607,30499,AIB
AKCRVYNORCOYQT-YFKPBYRVSA-N,InChIKey,InChI,1.03,174608,30499,MVA
CC(C)C(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,174608,30499,MVA
CC(C)[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,174608,30499,MVA
CN[C@@H](C(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,174608,30499,MVA
CN[CH](C(C)C)C(O)=O,SMILES,CACTVS,3.370,174608,30499,MVA
"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,174608,30499,MVA
O=C(O)C(NC)C(C)C,SMILES,ACDLabs,12.01,174608,30499,MVA
InChI=1S/Zn/q+2,InChI,InChI,1.03,174648,30501,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,174648,30501,ZN
[Zn++],SMILES,CACTVS,3.341,174648,30501,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,174648,30501,ZN
[Zn+2],SMILES,ACDLabs,10.04,174648,30501,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,174648,30501,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174648,30501,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,174671,30502,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,174671,30502,ZN
[Zn++],SMILES,CACTVS,3.341,174671,30502,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,174671,30502,ZN
[Zn+2],SMILES,ACDLabs,10.04,174671,30502,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,174671,30502,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174671,30502,ZN
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,174672,30502,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174672,30502,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,174672,30502,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,174672,30502,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,174672,30502,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,174672,30502,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,174672,30502,ALY
C1C=C(NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,2.0.6,174848,30511,RY
C1C=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,174848,30511,RY
"InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,174848,30511,RY
NC1=CCN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1,SMILES_CANONICAL,CACTVS,3.385,174848,30511,RY
NC1=CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1,SMILES,CACTVS,3.385,174848,30511,RY
NWPXZYGTNOANAA-XVFCMESISA-N,InChIKey,InChI,1.03,174848,30511,RY
P(O)(OCC1OC(C(C1O)O)N2CC=C(NC2=O)N)(O)=O,SMILES,ACDLabs,12.01,174848,30511,RY
C1C=C(NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,2.0.6,174871,30512,RY
C1C=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,174871,30512,RY
"InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,174871,30512,RY
NC1=CCN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1,SMILES_CANONICAL,CACTVS,3.385,174871,30512,RY
NC1=CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1,SMILES,CACTVS,3.385,174871,30512,RY
NWPXZYGTNOANAA-XVFCMESISA-N,InChIKey,InChI,1.03,174871,30512,RY
P(O)(OCC1OC(C(C1O)O)N2CC=C(NC2=O)N)(O)=O,SMILES,ACDLabs,12.01,174871,30512,RY
GRTBAGCGDOYUBE-UHFFFAOYSA-N,InChIKey,InChI,1.03,174929,30515,YT3
InChI=1S/Y/q+3,InChI,InChI,1.03,174929,30515,YT3
[Y+3],SMILES,ACDLabs,10.04,174929,30515,YT3
[Y+3],SMILES,CACTVS,3.341,174929,30515,YT3
[Y+3],SMILES,OpenEye OEToolkits,1.5.0,174929,30515,YT3
[Y+3],SMILES_CANONICAL,CACTVS,3.341,174929,30515,YT3
[Y+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174929,30515,YT3
InChI=1/H3N/h1H3,InChI,InChI,1.02b,174949,30516,NH2
N,SMILES,ACDLabs,10.04,174949,30516,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,174949,30516,NH2
[NH2],SMILES,CACTVS,3.341,174949,30516,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,174949,30516,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,174949,30516,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,174949,30516,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,175002,30518,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,175002,30518,ZN
[Zn++],SMILES,CACTVS,3.341,175002,30518,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,175002,30518,ZN
[Zn+2],SMILES,ACDLabs,10.04,175002,30518,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,175002,30518,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175002,30518,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,175022,30519,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175022,30519,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,175022,30519,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,175022,30519,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,175022,30519,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,175022,30519,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,175022,30519,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175023,30519,NH2
N,SMILES,ACDLabs,10.04,175023,30519,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175023,30519,NH2
[NH2],SMILES,CACTVS,3.341,175023,30519,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175023,30519,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175023,30519,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175023,30519,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175123,30524,NH2
N,SMILES,ACDLabs,10.04,175123,30524,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175123,30524,NH2
[NH2],SMILES,CACTVS,3.341,175123,30524,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175123,30524,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175123,30524,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175123,30524,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,175207,30529,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,175207,30529,CA
[Ca++],SMILES,CACTVS,3.341,175207,30529,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,175207,30529,CA
[Ca+2],SMILES,ACDLabs,10.04,175207,30529,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,175207,30529,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175207,30529,CA
IDEHCMNLNCJQST-UHFFFAOYSA-N,InChIKey,InChI,1.03,175208,30529,WW7
"InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2",InChI,InChI,1.03,175208,30529,WW7
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES,CACTVS,3.341,175208,30529,WW7
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES_CANONICAL,CACTVS,3.341,175208,30529,WW7
O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN,SMILES,ACDLabs,10.04,175208,30529,WW7
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,SMILES,OpenEye OEToolkits,1.5.0,175208,30529,WW7
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175208,30529,WW7
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,175314,30534,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175314,30534,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,175314,30534,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,175314,30534,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,175314,30534,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,175314,30534,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,175314,30534,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175315,30534,NH2
N,SMILES,ACDLabs,10.04,175315,30534,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175315,30534,NH2
[NH2],SMILES,CACTVS,3.341,175315,30534,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175315,30534,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175315,30534,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175315,30534,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,175334,30535,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175334,30535,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,175334,30535,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,175334,30535,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,175334,30535,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,175334,30535,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,175334,30535,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175335,30535,NH2
N,SMILES,ACDLabs,10.04,175335,30535,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175335,30535,NH2
[NH2],SMILES,CACTVS,3.341,175335,30535,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175335,30535,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175335,30535,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175335,30535,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,175354,30536,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175354,30536,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,175354,30536,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,175354,30536,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,175354,30536,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,175354,30536,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,175354,30536,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175355,30536,NH2
N,SMILES,ACDLabs,10.04,175355,30536,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175355,30536,NH2
[NH2],SMILES,CACTVS,3.341,175355,30536,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175355,30536,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175355,30536,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175355,30536,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,175416,30543,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,175416,30543,ZN
[Zn++],SMILES,CACTVS,3.341,175416,30543,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,175416,30543,ZN
[Zn+2],SMILES,ACDLabs,10.04,175416,30543,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,175416,30543,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175416,30543,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175445,30544,NH2
N,SMILES,ACDLabs,10.04,175445,30544,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175445,30544,NH2
[NH2],SMILES,CACTVS,3.341,175445,30544,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175445,30544,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175445,30544,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175445,30544,NH2
CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,175545,30550,ACD
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,175545,30550,ACD
CCCCCC=CCC=CCC=CCC=CCCCC(O)=O,SMILES,CACTVS,3.341,175545,30550,ACD
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175545,30550,ACD
"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",InChI,InChI,1.03,175545,30550,ACD
O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,SMILES,ACDLabs,10.04,175545,30550,ACD
YZXBAPSDXZZRGB-DOFZRALJSA-N,InChIKey,InChI,1.03,175545,30550,ACD
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175694,30557,NH2
N,SMILES,ACDLabs,10.04,175694,30557,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175694,30557,NH2
[NH2],SMILES,CACTVS,3.341,175694,30557,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175694,30557,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175694,30557,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175694,30557,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,175711,30558,NH2
N,SMILES,ACDLabs,10.04,175711,30558,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,175711,30558,NH2
[NH2],SMILES,CACTVS,3.341,175711,30558,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,175711,30558,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,175711,30558,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175711,30558,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,175942,30571,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,175942,30571,ZN
[Zn++],SMILES,CACTVS,3.341,175942,30571,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,175942,30571,ZN
[Zn+2],SMILES,ACDLabs,10.04,175942,30571,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,175942,30571,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,175942,30571,ZN
C[n+]1ccc(C=Cc2ccc3[nH]c4ccc(C=Cc5cc[n+](C)cc5)cc4c3c2)cc1,SMILES,CACTVS,3.385,176066,30577,BO6
C[n+]1ccc(\C=C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)cc4c3c2)cc1,SMILES_CANONICAL,CACTVS,3.385,176066,30577,BO6
C[n+]1ccc(cc1)/C=C/c2cc3c4c([nH]c3cc2)ccc(c4)/C=C/c5cc[n+](cc5)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,176066,30577,BO6
C[n+]1ccc(cc1)C=Cc2ccc3c(c2)c4cc(ccc4[nH]3)C=Cc5cc[n+](cc5)C,SMILES,OpenEye OEToolkits,2.0.6,176066,30577,BO6
"InChI=1S/C28H24N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h3-20H,1-2H3/q+1/p+1",InChI,InChI,1.03,176066,30577,BO6
LXYNXOVLEQWDLL-UHFFFAOYSA-O,InChIKey,InChI,1.03,176066,30577,BO6
InChI=1S/Zn/q+2,InChI,InChI,1.03,176177,30585,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,176177,30585,ZN
[Zn++],SMILES,CACTVS,3.341,176177,30585,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,176177,30585,ZN
[Zn+2],SMILES,ACDLabs,10.04,176177,30585,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,176177,30585,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176177,30585,ZN
CC=O,SMILES,CACTVS,3.341,176178,30585,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,176178,30585,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,176178,30585,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176178,30585,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,176178,30585,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,176178,30585,ACE
O=CC,SMILES,ACDLabs,10.04,176178,30585,ACE
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,176179,30585,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176179,30585,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,176179,30585,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,176179,30585,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,176179,30585,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,176179,30585,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,176179,30585,ALY
InChI=1/H3N/h1H3,InChI,InChI,1.02b,176180,30585,NH2
N,SMILES,ACDLabs,10.04,176180,30585,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,176180,30585,NH2
[NH2],SMILES,CACTVS,3.341,176180,30585,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,176180,30585,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,176180,30585,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176180,30585,NH2
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,176320,30594,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.6,176320,30594,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,176320,30594,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,176320,30594,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,176320,30594,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,176320,30594,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,176320,30594,ORN
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,176337,30595,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176337,30595,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,176337,30595,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,176337,30595,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,176337,30595,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,176337,30595,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,176337,30595,DAB
ABLZXFCXXLZCGV-UHFFFAOYSA-L,InChIKey,InChI,1.03,176355,30596,2PO
"InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2",InChI,InChI,1.03,176355,30596,2PO
[O-]P(=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,176355,30596,2PO
[O-]P(=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176355,30596,2PO
[O-]P([O-])=O,SMILES,ACDLabs,10.04,176355,30596,2PO
[O-][PH]([O-])=O,SMILES,CACTVS,3.341,176355,30596,2PO
[O-][PH]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,176355,30596,2PO
C(C(C(=O)O)N)N,SMILES,OpenEye OEToolkits,1.7.2,176466,30601,DPP
C([C@@H](C(=O)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,176466,30601,DPP
"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",InChI,InChI,1.03,176466,30601,DPP
NC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,176466,30601,DPP
NC[CH](N)C(O)=O,SMILES,CACTVS,3.370,176466,30601,DPP
O=C(O)C(N)CN,SMILES,ACDLabs,12.01,176466,30601,DPP
PECYZEOJVXMISF-REOHCLBHSA-N,InChIKey,InChI,1.03,176466,30601,DPP
Clc1ccc([C@H]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1,SMILES_CANONICAL,CACTVS,3.385,176655,30610,N8J
Clc1ccc([CH]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1,SMILES,CACTVS,3.385,176655,30610,N8J
HEKXNQLQQLOBSI-AREMUKBSSA-N,InChIKey,InChI,1.03,176655,30610,N8J
"InChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1",InChI,InChI,1.03,176655,30610,N8J
N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl,SMILES,ACDLabs,12.01,176655,30610,N8J
c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CC(O3)c4ccc(cc4Cl)Cl)CC5CCC5,SMILES,OpenEye OEToolkits,2.0.7,176655,30610,N8J
c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)CC5CCC5,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,176655,30610,N8J
InChI=1/H3N/h1H3,InChI,InChI,1.02b,176726,30615,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,176726,30615,NH2
[NH2],SMILES,CACTVS,3.341,176726,30615,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,176726,30615,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,176726,30615,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176726,30615,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,176758,30616,NH2
N,SMILES,ACDLabs,10.04,176758,30616,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,176758,30616,NH2
[NH2],SMILES,CACTVS,3.341,176758,30616,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,176758,30616,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,176758,30616,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176758,30616,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,176789,30617,NH2
N,SMILES,ACDLabs,10.04,176789,30617,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,176789,30617,NH2
[NH2],SMILES,CACTVS,3.341,176789,30617,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,176789,30617,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,176789,30617,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176789,30617,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,176808,30618,NH2
N,SMILES,ACDLabs,10.04,176808,30618,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,176808,30618,NH2
[NH2],SMILES,CACTVS,3.341,176808,30618,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,176808,30618,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,176808,30618,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176808,30618,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,176904,30623,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,176904,30623,ZN
[Zn++],SMILES,CACTVS,3.341,176904,30623,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,176904,30623,ZN
[Zn+2],SMILES,ACDLabs,10.04,176904,30623,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,176904,30623,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,176904,30623,ZN
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,177022,30630,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,177022,30630,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,177022,30630,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,177022,30630,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,177022,30630,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,177022,30630,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,177022,30630,DBB
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.2,177023,30630,IAS
C([C@@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,177023,30630,IAS
CKLJMWTZIZZHCS-REOHCLBHSA-N,InChIKey,InChI,1.03,177023,30630,IAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",InChI,InChI,1.03,177023,30630,IAS
N[C@@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,177023,30630,IAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.370,177023,30630,IAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,12.01,177023,30630,IAS
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,177041,30631,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,177041,30631,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,177041,30631,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,177041,30631,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,177041,30631,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,177041,30631,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,177041,30631,DBB
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,177208,30639,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,177208,30639,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177208,30639,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,177208,30639,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,177208,30639,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,177208,30639,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,177208,30639,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,177209,30639,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,177209,30639,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,177209,30639,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,177209,30639,17F
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,177209,30639,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,177209,30639,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,177209,30639,17F
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,177210,30639,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,177210,30639,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,177210,30639,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,177210,30639,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,177210,30639,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,177210,30639,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177210,30639,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,177211,30639,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,177211,30639,MG
[Mg++],SMILES,CACTVS,3.341,177211,30639,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,177211,30639,MG
[Mg+2],SMILES,ACDLabs,10.04,177211,30639,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,177211,30639,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177211,30639,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,177212,30639,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177212,30639,ZN
[Zn++],SMILES,CACTVS,3.341,177212,30639,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177212,30639,ZN
[Zn+2],SMILES,ACDLabs,10.04,177212,30639,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177212,30639,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177212,30639,ZN
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,177246,30640,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,177246,30640,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177246,30640,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,177246,30640,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,177246,30640,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,177246,30640,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,177246,30640,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,177247,30640,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,177247,30640,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,177247,30640,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,177247,30640,17F
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,177247,30640,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,177247,30640,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,177247,30640,17F
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,177248,30640,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,177248,30640,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,177248,30640,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,177248,30640,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,177248,30640,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,177248,30640,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177248,30640,GNP
InChI=1S/Mg/q+2,InChI,InChI,1.03,177249,30640,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,177249,30640,MG
[Mg++],SMILES,CACTVS,3.341,177249,30640,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,177249,30640,MG
[Mg+2],SMILES,ACDLabs,10.04,177249,30640,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,177249,30640,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177249,30640,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,177250,30640,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177250,30640,ZN
[Zn++],SMILES,CACTVS,3.341,177250,30640,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177250,30640,ZN
[Zn+2],SMILES,ACDLabs,10.04,177250,30640,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177250,30640,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177250,30640,ZN
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,177278,30641,DPR
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,177278,30641,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,177278,30641,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,177278,30641,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,177278,30641,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,177278,30641,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,177278,30641,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,177279,30641,NH2
N,SMILES,ACDLabs,10.04,177279,30641,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,177279,30641,NH2
[NH2],SMILES,CACTVS,3.341,177279,30641,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,177279,30641,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,177279,30641,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177279,30641,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177280,30641,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177280,30641,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177280,30641,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,177280,30641,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,177280,30641,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,177280,30641,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,177280,30641,NLE
InChI=1S/Zn/q+2,InChI,InChI,1.03,177281,30641,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177281,30641,ZN
[Zn++],SMILES,CACTVS,3.341,177281,30641,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177281,30641,ZN
[Zn+2],SMILES,ACDLabs,10.04,177281,30641,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177281,30641,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177281,30641,ZN
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177299,30642,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177299,30642,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,177299,30642,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177299,30642,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,177299,30642,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,177299,30642,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,177299,30642,AIB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,177300,30642,NH2
N,SMILES,ACDLabs,10.04,177300,30642,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,177300,30642,NH2
[NH2],SMILES,CACTVS,3.341,177300,30642,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,177300,30642,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,177300,30642,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177300,30642,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177301,30642,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177301,30642,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177301,30642,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,177301,30642,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,177301,30642,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,177301,30642,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,177301,30642,NLE
InChI=1S/Zn/q+2,InChI,InChI,1.03,177302,30642,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177302,30642,ZN
[Zn++],SMILES,CACTVS,3.341,177302,30642,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177302,30642,ZN
[Zn+2],SMILES,ACDLabs,10.04,177302,30642,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177302,30642,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177302,30642,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,177320,30643,NH2
N,SMILES,ACDLabs,10.04,177320,30643,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,177320,30643,NH2
[NH2],SMILES,CACTVS,3.341,177320,30643,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,177320,30643,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,177320,30643,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177320,30643,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177321,30643,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177321,30643,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177321,30643,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,177321,30643,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,177321,30643,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,177321,30643,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,177321,30643,NLE
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,177322,30643,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.6,177322,30643,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,177322,30643,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,177322,30643,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,177322,30643,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,177322,30643,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,177322,30643,ORN
InChI=1S/Zn/q+2,InChI,InChI,1.03,177323,30643,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177323,30643,ZN
[Zn++],SMILES,CACTVS,3.341,177323,30643,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177323,30643,ZN
[Zn+2],SMILES,ACDLabs,10.04,177323,30643,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177323,30643,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177323,30643,ZN
CCCCC(C(=O)O)NC,SMILES,OpenEye OEToolkits,2.0.6,177341,30644,9KK
CCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,177341,30644,9KK
CCCC[C@H](NC)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,177341,30644,9KK
CCCC[CH](NC)C(O)=O,SMILES,CACTVS,3.385,177341,30644,9KK
FPDYKABXINADKS-LURJTMIESA-N,InChIKey,InChI,1.03,177341,30644,9KK
"InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,177341,30644,9KK
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177342,30644,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177342,30644,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,177342,30644,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177342,30644,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,177342,30644,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,177342,30644,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,177342,30644,AIB
BBJIPMIXTXKYLZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,177343,30644,B3D
C(C(CC(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,177343,30644,B3D
C(C(CC(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,177343,30644,B3D
"InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)",InChI,InChI,1.03,177343,30644,B3D
NC(CC(O)=O)CC(O)=O,SMILES,CACTVS,3.370,177343,30644,B3D
NC(CC(O)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.370,177343,30644,B3D
O=C(O)CC(N)CC(=O)O,SMILES,ACDLabs,12.01,177343,30644,B3D
CC(C(CC(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,177344,30644,B3T
C[C@@H](O)[C@H](N)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,177344,30644,B3T
C[C@H]([C@@H](CC(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177344,30644,B3T
C[CH](O)[CH](N)CC(O)=O,SMILES,CACTVS,3.341,177344,30644,B3T
"InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1",InChI,InChI,1.03,177344,30644,B3T
NIVRJEWVLMOZNV-QWWZWVQMSA-N,InChIKey,InChI,1.03,177344,30644,B3T
O=C(O)CC(N)C(O)C,SMILES,ACDLabs,10.04,177344,30644,B3T
C(CC(CC(=O)O)N)CNC(=N)N,SMILES,OpenEye OEToolkits,1.5.0,177345,30644,HMR
C(C[C@@H](CC(=O)O)N)CNC(=N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177345,30644,HMR
"InChI=1S/C7H16N4O2/c8-5(4-6(12)13)2-1-3-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",InChI,InChI,1.03,177345,30644,HMR
N[C@@H](CCCNC(N)=N)CC(O)=O,SMILES_CANONICAL,CACTVS,3.341,177345,30644,HMR
N[CH](CCCNC(N)=N)CC(O)=O,SMILES,CACTVS,3.341,177345,30644,HMR
O=C(O)CC(N)CCCNC(=[N@H])N,SMILES,ACDLabs,10.04,177345,30644,HMR
VNWXCGKMEWXYBP-YFKPBYRVSA-N,InChIKey,InChI,1.03,177345,30644,HMR
CNC(CCCNC(=N)N)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,177346,30644,MMO
CN[C@@H](CCCNC(N)=N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,177346,30644,MMO
CN[CH](CCCNC(N)=N)C(O)=O,SMILES,CACTVS,3.370,177346,30644,MMO
"InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1",InChI,InChI,1.03,177346,30644,MMO
NTWVQPHTOUKMDI-YFKPBYRVSA-N,InChIKey,InChI,1.03,177346,30644,MMO
O=C(O)C(NC)CCCNC(=[N@H])N,SMILES,ACDLabs,12.01,177346,30644,MMO
[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,177346,30644,MMO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,177347,30644,NH2
N,SMILES,ACDLabs,10.04,177347,30644,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,177347,30644,NH2
[NH2],SMILES,CACTVS,3.341,177347,30644,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,177347,30644,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,177347,30644,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177347,30644,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,177348,30644,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177348,30644,ZN
[Zn++],SMILES,CACTVS,3.341,177348,30644,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177348,30644,ZN
[Zn+2],SMILES,ACDLabs,10.04,177348,30644,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177348,30644,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177348,30644,ZN
Cn1ccnn1,SMILES,CACTVS,3.385,177515,30654,WMH
Cn1ccnn1,SMILES,OpenEye OEToolkits,2.0.7,177515,30654,WMH
Cn1ccnn1,SMILES_CANONICAL,CACTVS,3.385,177515,30654,WMH
Cn1ccnn1,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,177515,30654,WMH
"InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3",InChI,InChI,1.03,177515,30654,WMH
JWAWEQBUZOGIBZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,177515,30654,WMH
n1(nncc1)C,SMILES,ACDLabs,12.01,177515,30654,WMH
InChI=1S/Zn/q+2,InChI,InChI,1.03,177611,30658,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177611,30658,ZN
[Zn++],SMILES,CACTVS,3.341,177611,30658,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177611,30658,ZN
[Zn+2],SMILES,ACDLabs,10.04,177611,30658,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177611,30658,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177611,30658,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,177634,30659,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177634,30659,ZN
[Zn++],SMILES,CACTVS,3.341,177634,30659,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177634,30659,ZN
[Zn+2],SMILES,ACDLabs,10.04,177634,30659,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177634,30659,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177634,30659,ZN
Cn1ccnn1,SMILES,CACTVS,3.385,177840,30669,WMH
Cn1ccnn1,SMILES,OpenEye OEToolkits,2.0.7,177840,30669,WMH
Cn1ccnn1,SMILES_CANONICAL,CACTVS,3.385,177840,30669,WMH
Cn1ccnn1,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,177840,30669,WMH
"InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3",InChI,InChI,1.03,177840,30669,WMH
JWAWEQBUZOGIBZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,177840,30669,WMH
n1(nncc1)C,SMILES,ACDLabs,12.01,177840,30669,WMH
Cn1ccnn1,SMILES,CACTVS,3.385,177860,30670,WMH
Cn1ccnn1,SMILES,OpenEye OEToolkits,2.0.7,177860,30670,WMH
Cn1ccnn1,SMILES_CANONICAL,CACTVS,3.385,177860,30670,WMH
Cn1ccnn1,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,177860,30670,WMH
"InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3",InChI,InChI,1.03,177860,30670,WMH
JWAWEQBUZOGIBZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,177860,30670,WMH
n1(nncc1)C,SMILES,ACDLabs,12.01,177860,30670,WMH
Cn1ccnn1,SMILES,CACTVS,3.385,177880,30671,WMH
Cn1ccnn1,SMILES,OpenEye OEToolkits,2.0.7,177880,30671,WMH
Cn1ccnn1,SMILES_CANONICAL,CACTVS,3.385,177880,30671,WMH
Cn1ccnn1,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,177880,30671,WMH
"InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3",InChI,InChI,1.03,177880,30671,WMH
JWAWEQBUZOGIBZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,177880,30671,WMH
n1(nncc1)C,SMILES,ACDLabs,12.01,177880,30671,WMH
InChI=1/H3N/h1H3,InChI,InChI,1.02b,177920,30673,NH2
N,SMILES,ACDLabs,10.04,177920,30673,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,177920,30673,NH2
[NH2],SMILES,CACTVS,3.341,177920,30673,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,177920,30673,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,177920,30673,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177920,30673,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177921,30673,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177921,30673,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177921,30673,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,177921,30673,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,177921,30673,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,177921,30673,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,177921,30673,NLE
CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177922,30673,NVA
CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177922,30673,NVA
CCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177922,30673,NVA
CCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,177922,30673,NVA
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,177922,30673,NVA
O=C(O)C(N)CCC,SMILES,ACDLabs,10.04,177922,30673,NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,InChI,1.03,177922,30673,NVA
InChI=1S/Zn/q+2,InChI,InChI,1.03,177923,30673,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177923,30673,ZN
[Zn++],SMILES,CACTVS,3.341,177923,30673,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177923,30673,ZN
[Zn+2],SMILES,ACDLabs,10.04,177923,30673,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177923,30673,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177923,30673,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,177941,30674,NH2
N,SMILES,ACDLabs,10.04,177941,30674,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,177941,30674,NH2
[NH2],SMILES,CACTVS,3.341,177941,30674,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,177941,30674,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,177941,30674,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177941,30674,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,177942,30674,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177942,30674,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,177942,30674,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,177942,30674,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,177942,30674,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,177942,30674,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,177942,30674,NLE
InChI=1S/Zn/q+2,InChI,InChI,1.03,177943,30674,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,177943,30674,ZN
[Zn++],SMILES,CACTVS,3.341,177943,30674,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,177943,30674,ZN
[Zn+2],SMILES,ACDLabs,10.04,177943,30674,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,177943,30674,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,177943,30674,ZN
"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,178104,30688,3D1
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3,SMILES_CANONICAL,CACTVS,3.341,178104,30688,3D1
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3,SMILES,CACTVS,3.341,178104,30688,3D1
OLXZPDWKRNYJJZ-RRKCRQDMSA-N,InChIKey,InChI,1.03,178104,30688,3D1
c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N,SMILES,OpenEye OEToolkits,1.5.0,178104,30688,3D1
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178104,30688,3D1
n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N,SMILES,ACDLabs,10.04,178104,30688,3D1
"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,178105,30688,DGP
LTFMZDNNPPEQNG-KVQBGUIXSA-N,InChIKey,InChI,1.03,178105,30688,DGP
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.370,178105,30688,DGP
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.370,178105,30688,DGP
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O,SMILES,ACDLabs,12.01,178105,30688,DGP
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,178105,30688,DGP
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,178105,30688,DGP
C(C(C(=O)O)N)N,SMILES,OpenEye OEToolkits,1.7.2,178125,30690,DPP
C([C@@H](C(=O)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,178125,30690,DPP
"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",InChI,InChI,1.03,178125,30690,DPP
NC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,178125,30690,DPP
NC[CH](N)C(O)=O,SMILES,CACTVS,3.370,178125,30690,DPP
O=C(O)C(N)CN,SMILES,ACDLabs,12.01,178125,30690,DPP
PECYZEOJVXMISF-REOHCLBHSA-N,InChIKey,InChI,1.03,178125,30690,DPP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,178185,30694,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,178185,30694,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,178185,30694,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,178185,30694,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,178185,30694,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,178185,30694,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178185,30694,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,178186,30694,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,178186,30694,MG
[Mg++],SMILES,CACTVS,3.341,178186,30694,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,178186,30694,MG
[Mg+2],SMILES,ACDLabs,10.04,178186,30694,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,178186,30694,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178186,30694,MG
"InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/m1/s1",InChI,InChI,1.03,178187,30694,QPD
NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3,SMILES_CANONICAL,CACTVS,3.385,178187,30694,QPD
NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3,SMILES,CACTVS,3.385,178187,30694,QPD
WSPHGVLLBKLDEN-OAHLLOKOSA-N,InChIKey,InChI,1.03,178187,30694,QPD
c1ccc(cc1)C(C(=O)N)NNC(=O)c2c[nH]c3c2cccc3,SMILES,OpenEye OEToolkits,2.0.7,178187,30694,QPD
c1ccc(cc1)[C@H](C(=O)N)NNC(=O)c2c[nH]c3c2cccc3,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,178187,30694,QPD
c2ccc3ncc(C(=O)NNC(c1ccccc1)C(=O)N)c3c2,SMILES,ACDLabs,12.01,178187,30694,QPD
CC(=NNC(=N)NC)c1ccc2c(c1)c3cc(ccc3s2)C(=NNC(=N)NC)C,SMILES,OpenEye OEToolkits,2.0.7,178273,30698,QSV
CNC(=N)NN=C(C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC,SMILES,CACTVS,3.385,178273,30698,QSV
CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC,SMILES_CANONICAL,CACTVS,3.385,178273,30698,QSV
"InChI=1S/C20H24N8S/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28)/b25-11+,26-12+",InChI,InChI,1.03,178273,30698,QSV
N(/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3)\C(=N\N/C(NC)=N)C,SMILES,ACDLabs,12.01,178273,30698,QSV
XCSSSGMWRCNFBK-KOZSXFMUSA-N,InChIKey,InChI,1.03,178273,30698,QSV
[H]/N=C(\N/N=C(/c1cc2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)/C)\C)/NC,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,178273,30698,QSV
COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1,SMILES,CACTVS,3.385,178298,30699,MQC
COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1,SMILES_CANONICAL,CACTVS,3.385,178298,30699,MQC
Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC,SMILES,OpenEye OEToolkits,2.0.7,178298,30699,MQC
FPVZIQCHGNLJIP-UHFFFAOYSA-N,InChIKey,InChI,1.03,178298,30699,MQC
"InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22)",InChI,InChI,1.03,178298,30699,MQC
N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC,SMILES,ACDLabs,12.01,178298,30699,MQC
[H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c3)OC)/N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,178298,30699,MQC
COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1,SMILES,CACTVS,3.385,178335,30700,QSY
COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1,SMILES_CANONICAL,CACTVS,3.385,178335,30700,QSY
C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4,SMILES,OpenEye OEToolkits,2.0.7,178335,30700,QSY
C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,178335,30700,QSY
"InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3/p+1",InChI,InChI,1.03,178335,30700,QSY
ZZYFLPWOLNEUGF-UHFFFAOYSA-O,InChIKey,InChI,1.03,178335,30700,QSY
c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)C)c3c4)OC,SMILES,ACDLabs,12.01,178335,30700,QSY
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,178356,30702,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178356,30702,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,178356,30702,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,178356,30702,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,178356,30702,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,178356,30702,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,178356,30702,ABA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178357,30702,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178357,30702,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178357,30702,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,178357,30702,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,178357,30702,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,178357,30702,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,178357,30702,DAL
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178358,30702,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,178358,30702,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178358,30702,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178358,30702,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,178358,30702,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,178358,30702,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,178358,30702,DBU
InChI=1S/Zn/q+2,InChI,InChI,1.03,178422,30705,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,178422,30705,ZN
[Zn++],SMILES,CACTVS,3.341,178422,30705,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,178422,30705,ZN
[Zn+2],SMILES,ACDLabs,10.04,178422,30705,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,178422,30705,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178422,30705,ZN
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,178500,30710,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178500,30710,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,178500,30710,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,178500,30710,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,178500,30710,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,178500,30710,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,178500,30710,ABA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178501,30710,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178501,30710,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178501,30710,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,178501,30710,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,178501,30710,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,178501,30710,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,178501,30710,DAL
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178502,30710,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,178502,30710,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178502,30710,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178502,30710,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,178502,30710,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,178502,30710,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,178502,30710,DBU
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178503,30710,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178503,30710,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,178503,30710,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,178503,30710,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178503,30710,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,178503,30710,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,178503,30710,DHA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,178542,30712,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,178542,30712,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178542,30712,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,178542,30712,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,178542,30712,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,178542,30712,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,178542,30712,DBB
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178563,30713,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178563,30713,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178563,30713,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,178563,30713,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,178563,30713,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,178563,30713,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,178563,30713,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,178564,30713,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,178564,30713,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178564,30713,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,178564,30713,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,178564,30713,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,178564,30713,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,178564,30713,DBB
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178565,30713,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,178565,30713,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178565,30713,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178565,30713,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,178565,30713,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,178565,30713,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,178565,30713,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178586,30714,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178586,30714,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178586,30714,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,178586,30714,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,178586,30714,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,178586,30714,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,178586,30714,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,178587,30714,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,178587,30714,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178587,30714,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,178587,30714,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,178587,30714,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,178587,30714,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,178587,30714,DBB
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,178609,30718,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,178609,30718,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178609,30718,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,178609,30718,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,178609,30718,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,178609,30718,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,178609,30718,DAL
C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13,SMILES_CANONICAL,CACTVS,3.385,178684,30723,8NK
C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13,SMILES,CACTVS,3.385,178684,30723,8NK
C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,2.0.6,178684,30723,8NK
C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,178684,30723,8NK
"InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,178684,30723,8NK
SBASPRRECYVBRF-KQYNXXCUSA-O,InChIKey,InChI,1.03,178684,30723,8NK
CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,178703,30724,M7G
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178703,30724,M7G
CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N,SMILES_CANONICAL,CACTVS,3.341,178703,30724,M7G
CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N,SMILES,CACTVS,3.341,178703,30724,M7G
"InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,178703,30724,M7G
O=P(O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O,SMILES,ACDLabs,10.04,178703,30724,M7G
QQODJOAVWUWVHJ-KQYNXXCUSA-N,InChIKey,InChI,1.03,178703,30724,M7G
InChI=1/H3N/h1H3,InChI,InChI,1.02b,178744,30727,NH2
N,SMILES,ACDLabs,10.04,178744,30727,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,178744,30727,NH2
[NH2],SMILES,CACTVS,3.341,178744,30727,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,178744,30727,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,178744,30727,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178744,30727,NH2
C(C(C(=O)O)N)NNN,SMILES,OpenEye OEToolkits,2.0.7,178770,30729,RVJ
C([C@@H](C(=O)O)N)NNN,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,178770,30729,RVJ
CPNWKFOHPKABKD-REOHCLBHSA-N,InChIKey,InChI,1.03,178770,30729,RVJ
"InChI=1S/C3H10N4O2/c4-2(3(8)9)1-6-7-5/h2,6-7H,1,4-5H2,(H,8,9)/t2-/m0/s1",InChI,InChI,1.03,178770,30729,RVJ
NC(CNNN)C(=O)O,SMILES,ACDLabs,12.01,178770,30729,RVJ
NNNC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,178770,30729,RVJ
NNNC[CH](N)C(O)=O,SMILES,CACTVS,3.385,178770,30729,RVJ
C=CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,178771,30729,2AG
C=CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,178771,30729,2AG
"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,178771,30729,2AG
N[C@@H](CC=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,178771,30729,2AG
N[CH](CC=C)C(O)=O,SMILES,CACTVS,3.370,178771,30729,2AG
O=C(O)C(N)C/C=C,SMILES,ACDLabs,12.01,178771,30729,2AG
WNNNWFKQCKFSDK-BYPYZUCNSA-N,InChIKey,InChI,1.03,178771,30729,2AG
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,178815,30734,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,178815,30734,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178815,30734,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,178815,30734,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,178815,30734,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,178815,30734,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,178815,30734,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178816,30734,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,178816,30734,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,178816,30734,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,178816,30734,17F
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,178816,30734,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,178816,30734,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,178816,30734,17F
"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,178817,30734,GSP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,178817,30734,GSP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O,SMILES,CACTVS,3.341,178817,30734,GSP
S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,178817,30734,GSP
XOFLBQFBSOEHOG-UUOKFMHZSA-N,InChIKey,InChI,1.03,178817,30734,GSP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,178817,30734,GSP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178817,30734,GSP
InChI=1S/Mg/q+2,InChI,InChI,1.03,178818,30734,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,178818,30734,MG
[Mg++],SMILES,CACTVS,3.341,178818,30734,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,178818,30734,MG
[Mg+2],SMILES,ACDLabs,10.04,178818,30734,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,178818,30734,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178818,30734,MG
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,178841,30735,PCW
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.341,178841,30735,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178841,30735,PCW
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,178841,30735,PCW
"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",InChI,InChI,1.03,178841,30735,PCW
O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,178841,30735,PCW
SNKAWJBJQDLSFF-NVKMUCNASA-O,InChIKey,InChI,1.03,178841,30735,PCW
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178842,30735,17F
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,OpenEye OEToolkits,1.7.6,178842,30735,17F
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES,CACTVS,3.370,178842,30735,17F
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES_CANONICAL,CACTVS,3.370,178842,30735,17F
"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",InChI,InChI,1.03,178842,30735,17F
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,12.01,178842,30735,17F
WTBFLCSPLLEDEM-JIDRGYQWSA-N,InChIKey,InChI,1.03,178842,30735,17F
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,178843,30735,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,178843,30735,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,178843,30735,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,178843,30735,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,178843,30735,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,178843,30735,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178843,30735,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,178844,30735,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,178844,30735,MG
[Mg++],SMILES,CACTVS,3.341,178844,30735,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,178844,30735,MG
[Mg+2],SMILES,ACDLabs,10.04,178844,30735,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,178844,30735,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178844,30735,MG
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,178863,30738,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,178863,30738,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,178863,30738,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,178863,30738,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,178863,30738,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,178863,30738,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,178863,30738,MYR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,178970,30744,NH2
N,SMILES,ACDLabs,10.04,178970,30744,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,178970,30744,NH2
[NH2],SMILES,CACTVS,3.341,178970,30744,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,178970,30744,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,178970,30744,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178970,30744,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,178989,30745,NH2
N,SMILES,ACDLabs,10.04,178989,30745,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,178989,30745,NH2
[NH2],SMILES,CACTVS,3.341,178989,30745,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,178989,30745,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,178989,30745,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,178989,30745,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,179026,30748,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179026,30748,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,179026,30748,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,179026,30748,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,179026,30748,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,179026,30748,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,179026,30748,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,179047,30749,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179047,30749,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,179047,30749,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,179047,30749,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,179047,30749,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,179047,30749,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,179047,30749,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,179066,30750,NH2
N,SMILES,ACDLabs,10.04,179066,30750,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,179066,30750,NH2
[NH2],SMILES,CACTVS,3.341,179066,30750,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,179066,30750,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,179066,30750,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179066,30750,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,179129,30758,NH2
N,SMILES,ACDLabs,10.04,179129,30758,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,179129,30758,NH2
[NH2],SMILES,CACTVS,3.341,179129,30758,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,179129,30758,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,179129,30758,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179129,30758,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,179269,30774,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,179269,30774,CA
[Ca++],SMILES,CACTVS,3.341,179269,30774,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,179269,30774,CA
[Ca+2],SMILES,ACDLabs,10.04,179269,30774,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,179269,30774,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179269,30774,CA
Clc1c2cccc(S(NCCCCCCC(=O)O)(=O)=O)c2ccc1,SMILES,ACDLabs,12.01,179270,30774,V8Y
"InChI=1S/C17H20ClNO4S/c18-15-9-5-8-14-13(15)7-6-10-16(14)24(22,23)19-12-4-2-1-3-11-17(20)21/h5-10,19H,1-4,11-12H2,(H,20,21)",InChI,InChI,1.03,179270,30774,V8Y
MGDCSPFNRAHLFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,179270,30774,V8Y
OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES,CACTVS,3.385,179270,30774,V8Y
OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES_CANONICAL,CACTVS,3.385,179270,30774,V8Y
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,2.0.7,179270,30774,V8Y
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,179270,30774,V8Y
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,179361,30789,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,179361,30789,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179361,30789,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,179361,30789,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,179361,30789,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,179361,30789,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,179361,30789,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,179362,30789,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,179362,30789,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,179362,30789,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,179362,30789,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,179362,30789,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,179362,30789,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,179362,30789,DBB
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,179363,30789,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,179363,30789,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,179363,30789,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179363,30789,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,179363,30789,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,179363,30789,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,179363,30789,DBU
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,179588,316,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179588,316,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,179588,316,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,179588,316,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,179588,316,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,179588,316,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,179588,316,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,179589,316,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179589,316,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,179589,316,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,179589,316,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,179589,316,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,179589,316,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,179589,316,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,179604,317,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179604,317,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,179604,317,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,179604,317,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,179604,317,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,179604,317,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,179604,317,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,179605,317,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179605,317,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,179605,317,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,179605,317,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,179605,317,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,179605,317,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,179605,317,HEC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,179632,321,NH2
N,SMILES,ACDLabs,10.04,179632,321,NH2
[NH2],SMILES,CACTVS,3.341,179632,321,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,179632,321,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,179632,321,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179632,321,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,179632,321,NH2
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,179683,329,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,179683,329,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,179683,329,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,179683,329,SAC
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,179683,329,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,179683,329,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179683,329,SAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,179698,330,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179698,330,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,179698,330,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,179698,330,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,179698,330,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,179698,330,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,179698,330,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,179699,330,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179699,330,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,179699,330,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,179699,330,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,179699,330,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,179699,330,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,179699,330,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,179713,331,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179713,331,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,179713,331,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,179713,331,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,179713,331,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,179713,331,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,179713,331,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,179714,331,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179714,331,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,179714,331,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,179714,331,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,179714,331,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,179714,331,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,179714,331,M3L
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,179764,336,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179764,336,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,179764,336,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,179764,336,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,179764,336,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,179764,336,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,179764,336,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,179765,336,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179765,336,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,179765,336,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,179765,336,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,179765,336,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,179765,336,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,179765,336,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,179780,337,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179780,337,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,179780,337,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,179780,337,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,179780,337,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-",InChI,InChI,1.03,179780,337,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,179780,337,HEC
CC=O,SMILES,CACTVS,3.341,179820,3394,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,179820,3394,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,179820,3394,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,179820,3394,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,179820,3394,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,179820,3394,ACE
O=CC,SMILES,ACDLabs,10.04,179820,3394,ACE
CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C,SMILES,OpenEye OEToolkits,1.5.0,180063,34012,BCL
CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg@+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180063,34012,BCL
DSJXIQQMORJERS-RUUWGSCADZ,InChIKey,InChI,1.02b,180063,34012,BCL
"InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H74MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3/b33-25+/t31-,32-,34-,35+,39-,40+,51-/m1/s1",InChI,InChI,1.02b,180063,34012,BCL
InChI=1/H3N/h1H3,InChI,InChI,1.02b,180377,34031,NH2
N,SMILES,ACDLabs,10.04,180377,34031,NH2
[Mg++]|1|2|3|[n-]4c5C=C6N|1=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[C@H](C)[C@H]9CC)c(C)c8C(=O)[C@@H]7C(=O)OC,SMILES_CANONICAL,CACTVS,3.341,180063,34012,BCL
[Mg++]|1|2|3|[n-]4c5C=C6N|1=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[CH](C)[CH]9CC)c(C)c8C(=O)[CH]7C(=O)OC,SMILES,CACTVS,3.341,180063,34012,BCL
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,180104,34014,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180104,34014,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,180104,34014,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,180104,34014,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,180104,34014,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,180104,34014,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,180104,34014,PCA
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,180124,34015,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,180124,34015,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,180124,34015,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,180124,34015,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,180124,34015,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,180124,34015,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,180124,34015,MYR
CC=O,SMILES,CACTVS,3.341,180159,34017,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,180159,34017,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,180159,34017,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180159,34017,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,180159,34017,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,180159,34017,ACE
O=CC,SMILES,ACDLabs,10.04,180159,34017,ACE
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,180160,34017,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180160,34017,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,180160,34017,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,180160,34017,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,180160,34017,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,180160,34017,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,180160,34017,DCY
InChI=1S/Zn/q+2,InChI,InChI,1.03,180195,34019,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,180195,34019,ZN
[Zn++],SMILES,CACTVS,3.341,180195,34019,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,180195,34019,ZN
[Zn+2],SMILES,ACDLabs,10.04,180195,34019,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,180195,34019,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180195,34019,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,180196,34019,NH2
N,SMILES,ACDLabs,10.04,180196,34019,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,180196,34019,NH2
[NH2],SMILES,CACTVS,3.341,180196,34019,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,180196,34019,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,180196,34019,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180196,34019,NH2
C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH+](c34)c56,SMILES,CACTVS,3.385,180254,34025,6XM
C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH+](c34)c56,SMILES_CANONICAL,CACTVS,3.385,180254,34025,6XM
"InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2/q+1",InChI,InChI,1.03,180254,34025,6XM
UKORGLZCSUITIJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,180254,34025,6XM
c1cc2c3c(c1)N(c4cccc5c4[CH+]3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8,SMILES,OpenEye OEToolkits,2.0.5,180254,34025,6XM
c1cc2c3c(c1)N(c4cccc5c4[CH+]3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8,SMILES_CANONICAL,OpenEye OEToolkits,2.0.5,180254,34025,6XM
InChI=1S/Zn/q+2,InChI,InChI,1.03,180316,34028,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,180316,34028,ZN
[Zn++],SMILES,CACTVS,3.341,180316,34028,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,180316,34028,ZN
[Zn+2],SMILES,ACDLabs,10.04,180316,34028,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,180316,34028,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180316,34028,ZN
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.6,180335,34029,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,180335,34029,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.385,180335,34029,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,180335,34029,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,180335,34029,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,12.01,180335,34029,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,180335,34029,MYR
C(=C/C)(\CC/C=C(/CC/C=C(\C)C)C)C,SMILES,ACDLabs,10.04,180356,34030,FAR
CC=C(C)CCC=C(C)CCC=C(C)C,SMILES,CACTVS,3.341,180356,34030,FAR
CC=C(C)CCC=C(C)CCC=C(C)C,SMILES,OpenEye OEToolkits,1.5.0,180356,34030,FAR
C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180356,34030,FAR
C\C=C(C)\CC\C=C(C)\CCC=C(C)C,SMILES_CANONICAL,CACTVS,3.341,180356,34030,FAR
"InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+",InChI,InChI,1.03,180356,34030,FAR
JXBSHSBNOVLGHF-BUJBXKITSA-N,InChIKey,InChI,1.03,180356,34030,FAR
CC=O,SMILES,CACTVS,3.341,180376,34031,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,180376,34031,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,180376,34031,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180376,34031,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,180376,34031,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,180376,34031,ACE
O=CC,SMILES,ACDLabs,10.04,180376,34031,ACE
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,180377,34031,NH2
[NH2],SMILES,CACTVS,3.341,180377,34031,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,180377,34031,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,180377,34031,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180377,34031,NH2
COc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,180396,34032,0A1
COc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,180396,34032,0A1
COc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,180396,34032,0A1
COc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180396,34032,0A1
GEYBMYRBIABFTA-VIFPVBQESA-N,InChIKey,InChI,1.03,180396,34032,0A1
"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",InChI,InChI,1.03,180396,34032,0A1
O=C(O)C(N)Cc1ccc(OC)cc1,SMILES,ACDLabs,10.04,180396,34032,0A1
CC=O,SMILES,CACTVS,3.341,180397,34032,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,180397,34032,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,180397,34032,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180397,34032,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,180397,34032,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,180397,34032,ACE
O=CC,SMILES,ACDLabs,10.04,180397,34032,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,180398,34032,NH2
N,SMILES,ACDLabs,10.04,180398,34032,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,180398,34032,NH2
[NH2],SMILES,CACTVS,3.341,180398,34032,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,180398,34032,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,180398,34032,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180398,34032,NH2
Cc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.370,180417,34033,4PH
Cc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.370,180417,34033,4PH
Cc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,180417,34033,4PH
Cc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,180417,34033,4PH
DQLHSFUMICQIMB-VIFPVBQESA-N,InChIKey,InChI,1.03,180417,34033,4PH
"InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",InChI,InChI,1.03,180417,34033,4PH
O=C(O)C(N)Cc1ccc(cc1)C,SMILES,ACDLabs,12.01,180417,34033,4PH
CC=O,SMILES,CACTVS,3.341,180418,34033,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,180418,34033,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,180418,34033,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180418,34033,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,180418,34033,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,180418,34033,ACE
O=CC,SMILES,ACDLabs,10.04,180418,34033,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,180419,34033,NH2
N,SMILES,ACDLabs,10.04,180419,34033,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,180419,34033,NH2
[NH2],SMILES,CACTVS,3.341,180419,34033,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,180419,34033,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,180419,34033,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180419,34033,NH2
BVJSKAUUFXBDOB-SFTDATJTSA-M,InChIKey,InChI,1.03,180478,34036,PGM
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)O,SMILES,OpenEye OEToolkits,1.7.5,180478,34036,PGM
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.5,180478,34036,PGM
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO,SMILES_CANONICAL,CACTVS,3.385,180478,34036,PGM
CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO,SMILES,CACTVS,3.385,180478,34036,PGM
"InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1",InChI,InChI,1.03,180478,34036,PGM
O=C(OCC(O)COP([O-])(=O)OCC(O)CO)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,180478,34036,PGM
CC(=O)NC(CCC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,180556,3404,NLG
CC(=O)N[C@@H](CCC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180556,3404,NLG
CC(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,180556,3404,NLG
CC(=O)N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,180556,3404,NLG
"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",InChI,InChI,1.03,180556,3404,NLG
O=C(NC(C(=O)O)CCC(=O)O)C,SMILES,ACDLabs,10.04,180556,3404,NLG
RFMMMVDNIPUKGG-YFKPBYRVSA-N,InChIKey,InChI,1.03,180556,3404,NLG
InChI=1/H3N/h1H3,InChI,InChI,1.02b,180557,3404,NH2
N,SMILES,ACDLabs,10.04,180557,3404,NH2
[NH2],SMILES,CACTVS,3.341,180557,3404,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,180557,3404,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,180557,3404,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180557,3404,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,180557,3404,NH2
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,180587,34041,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,180587,34041,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180587,34041,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,180587,34041,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,180587,34041,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,180587,34041,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,180587,34041,TPO
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,180639,34044,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180639,34044,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,180639,34044,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,180639,34044,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,180639,34044,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,180639,34044,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,180639,34044,FME
"InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,180872,34056,DI
O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,180872,34056,DI
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23,SMILES_CANONICAL,CACTVS,3.341,180872,34056,DI
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23,SMILES,CACTVS,3.341,180872,34056,DI
PHNGFPPXDJJADG-RRKCRQDMSA-N,InChIKey,InChI,1.03,180872,34056,DI
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNC2=O,SMILES,OpenEye OEToolkits,1.5.0,180872,34056,DI
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CNC2=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180872,34056,DI
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,180919,34058,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,180919,34058,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180919,34058,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,180919,34058,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,180919,34058,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,180919,34058,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,180919,34058,SEP
CC(C)CC(CO)N,SMILES,OpenEye OEToolkits,1.7.2,180957,34060,DCL
CC(C)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,180957,34060,DCL
CC(C)C[C@H](N)CO,SMILES_CANONICAL,CACTVS,3.370,180957,34060,DCL
CC(C)C[CH](N)CO,SMILES,CACTVS,3.370,180957,34060,DCL
"InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1",InChI,InChI,1.03,180957,34060,DCL
OCC(N)CC(C)C,SMILES,ACDLabs,12.01,180957,34060,DCL
VPSSPAXIFBTOHY-LURJTMIESA-N,InChIKey,InChI,1.03,180957,34060,DCL
CC=O,SMILES,CACTVS,3.341,180958,34060,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,180958,34060,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,180958,34060,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180958,34060,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,180958,34060,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,180958,34060,ACE
O=CC,SMILES,ACDLabs,10.04,180958,34060,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,180959,34060,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180959,34060,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,180959,34060,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,180959,34060,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,180959,34060,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,180959,34060,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,180959,34060,AIB
InChI=1S/Zn/q+2,InChI,InChI,1.03,180979,34061,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,180979,34061,ZN
[Zn++],SMILES,CACTVS,3.341,180979,34061,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,180979,34061,ZN
[Zn+2],SMILES,ACDLabs,10.04,180979,34061,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,180979,34061,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,180979,34061,ZN
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,181005,34062,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,181005,34062,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,181005,34062,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,181005,34062,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,181005,34062,GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,181005,34062,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,181005,34062,GF2
"InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,181024,34063,GF0
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.385,181024,34063,GF0
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3F,SMILES,CACTVS,3.385,181024,34063,GF0
UXUZARPLRQRNNX-DXTOWSMRSA-N,InChIKey,InChI,1.03,181024,34063,GF0
c1nc2c(n1C3C(C(C(O3)CO)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,2.0.6,181024,34063,GF0
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181024,34063,GF0
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,181025,34063,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,181025,34063,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,181025,34063,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,181025,34063,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,181025,34063,GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,181025,34063,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,181025,34063,GF2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,181044,34064,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181044,34064,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,181044,34064,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,181044,34064,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,181044,34064,HEC
[Cd++],SMILES,CACTVS,3.341,181281,34076,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,181281,34076,CD
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,181044,34064,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,181044,34064,HEC
CC=O,SMILES,CACTVS,3.341,181067,34065,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,181067,34065,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,181067,34065,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181067,34065,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,181067,34065,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,181067,34065,ACE
O=CC,SMILES,ACDLabs,10.04,181067,34065,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,181068,34065,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181068,34065,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,181068,34065,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,181068,34065,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,181068,34065,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,181068,34065,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,181068,34065,AIB
CC(C)CC(CO)N,SMILES,OpenEye OEToolkits,1.7.2,181069,34065,DCL
CC(C)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,181069,34065,DCL
CC(C)C[C@H](N)CO,SMILES_CANONICAL,CACTVS,3.370,181069,34065,DCL
CC(C)C[CH](N)CO,SMILES,CACTVS,3.370,181069,34065,DCL
"InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1",InChI,InChI,1.03,181069,34065,DCL
OCC(N)CC(C)C,SMILES,ACDLabs,12.01,181069,34065,DCL
VPSSPAXIFBTOHY-LURJTMIESA-N,InChIKey,InChI,1.03,181069,34065,DCL
CC=O,SMILES,CACTVS,3.341,181087,34066,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,181087,34066,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,181087,34066,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181087,34066,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,181087,34066,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,181087,34066,ACE
O=CC,SMILES,ACDLabs,10.04,181087,34066,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,181088,34066,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181088,34066,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,181088,34066,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,181088,34066,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,181088,34066,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,181088,34066,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,181088,34066,AIB
CC(C)CC(CO)N,SMILES,OpenEye OEToolkits,1.7.2,181089,34066,DCL
CC(C)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,181089,34066,DCL
CC(C)C[C@H](N)CO,SMILES_CANONICAL,CACTVS,3.370,181089,34066,DCL
CC(C)C[CH](N)CO,SMILES,CACTVS,3.370,181089,34066,DCL
"InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1",InChI,InChI,1.03,181089,34066,DCL
OCC(N)CC(C)C,SMILES,ACDLabs,12.01,181089,34066,DCL
VPSSPAXIFBTOHY-LURJTMIESA-N,InChIKey,InChI,1.03,181089,34066,DCL
"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",InChI,InChI,1.03,181144,34069,TYC
N[C@@H](Cc1ccc(O)cc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,181144,34069,TYC
N[CH](Cc1ccc(O)cc1)C(N)=O,SMILES,CACTVS,3.341,181144,34069,TYC
O=C(N)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,181144,34069,TYC
PQFMNVGMJJMLAE-QMMMGPOBSA-N,InChIKey,InChI,1.03,181144,34069,TYC
c1cc(ccc1CC(C(=O)N)N)O,SMILES,OpenEye OEToolkits,1.5.0,181144,34069,TYC
c1cc(ccc1C[C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181144,34069,TYC
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F,SMILES,OpenEye OEToolkits,1.5.0,181182,34071,TAF
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181182,34071,TAF
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,181182,34071,TAF
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O,SMILES,CACTVS,3.341,181182,34071,TAF
"InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1",InChI,InChI,1.03,181182,34071,TAF
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2F)COP(=O)(O)O,SMILES,ACDLabs,10.04,181182,34071,TAF
XJQFIHYTCPKUTK-JVZYCSMKSA-N,InChIKey,InChI,1.03,181182,34071,TAF
InChI=1S/Cd/q+2,InChI,InChI,1.03,181201,34072,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,181201,34072,CD
[Cd++],SMILES,CACTVS,3.341,181201,34072,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,181201,34072,CD
[Cd+2],SMILES,ACDLabs,10.04,181201,34072,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,181201,34072,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181201,34072,CD
InChI=1/H3N/h1H3,InChI,InChI,1.02b,181245,34074,NH2
N,SMILES,ACDLabs,10.04,181245,34074,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,181245,34074,NH2
[NH2],SMILES,CACTVS,3.341,181245,34074,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,181245,34074,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,181245,34074,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181245,34074,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,181263,34075,NH2
N,SMILES,ACDLabs,10.04,181263,34075,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,181263,34075,NH2
[NH2],SMILES,CACTVS,3.341,181263,34075,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,181263,34075,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,181263,34075,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181263,34075,NH2
InChI=1S/Cd/q+2,InChI,InChI,1.03,181281,34076,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,181281,34076,CD
[Cd+2],SMILES,ACDLabs,10.04,181281,34076,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,181281,34076,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181281,34076,CD
"InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)",InChI,InChI,1.03,181304,34077,Z90
OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O,SMILES,CACTVS,3.352,181304,34077,Z90
OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O,SMILES_CANONICAL,CACTVS,3.352,181304,34077,Z90
WPYWMXNXEZFMAK-UHFFFAOYSA-N,InChIKey,InChI,1.03,181304,34077,Z90
c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(CCCCC(=O)O)Cc4ccc(cc4)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,181304,34077,Z90
c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[N@@](CCCCC(=O)O)Cc4ccc(cc4)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,181304,34077,Z90
InChI=1S/Zn/q+2,InChI,InChI,1.03,181410,34082,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,181410,34082,ZN
[Zn++],SMILES,CACTVS,3.341,181410,34082,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,181410,34082,ZN
[Zn+2],SMILES,ACDLabs,10.04,181410,34082,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,181410,34082,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181410,34082,ZN
InChI=1S/K/q+1,InChI,InChI,1.03,181488,34086,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,181488,34086,K
[K+],SMILES,ACDLabs,10.04,181488,34086,K
[K+],SMILES,CACTVS,3.341,181488,34086,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,181488,34086,K
[K+],SMILES_CANONICAL,CACTVS,3.341,181488,34086,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181488,34086,K
Cc1cccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)[n+]6c(cccc6-c7[n+]5c(ccc7)C)C,SMILES,OpenEye OEToolkits,2.0.6,181489,34086,AUZ
Cc1cccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)[n+]6c(cccc6-c7[n+]5c(ccc7)C)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181489,34086,AUZ
Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12,SMILES,CACTVS,3.385,181489,34086,AUZ
Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12,SMILES_CANONICAL,CACTVS,3.385,181489,34086,AUZ
GICNHPJNXLRXOX-UHFFFAOYSA-N,InChIKey,InChI,1.03,181489,34086,AUZ
"InChI=1S/2C12H12N2.2Au.2O/c2*1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;;;;/h2*3-8H,1-2H3;;;;/q;;2*+2;;",InChI,InChI,1.03,181489,34086,AUZ
InChI=1/H3N/h1H3,InChI,InChI,1.02b,181594,34090,NH2
N,SMILES,ACDLabs,10.04,181594,34090,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,181594,34090,NH2
[NH2],SMILES,CACTVS,3.341,181594,34090,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,181594,34090,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,181594,34090,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181594,34090,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,181610,34091,NH2
N,SMILES,ACDLabs,10.04,181610,34091,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,181610,34091,NH2
[NH2],SMILES,CACTVS,3.341,181610,34091,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,181610,34091,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,181610,34091,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181610,34091,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,181626,34092,NH2
N,SMILES,ACDLabs,10.04,181626,34092,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,181626,34092,NH2
[NH2],SMILES,CACTVS,3.341,181626,34092,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,181626,34092,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,181626,34092,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181626,34092,NH2
C(C(C1C(=O)C(=O)C(=O)O1)O)O,SMILES,OpenEye OEToolkits,1.7.6,181643,34093,UU3
C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,181643,34093,UU3
"InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1",InChI,InChI,1.03,181643,34093,UU3
O=C1C(=O)OC(C1=O)C(O)CO,SMILES,ACDLabs,12.01,181643,34093,UU3
OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O,SMILES_CANONICAL,CACTVS,3.385,181643,34093,UU3
OC[CH](O)[CH]1OC(=O)C(=O)C1=O,SMILES,CACTVS,3.385,181643,34093,UU3
SBJKKFFYIZUCET-JLAZNSOCSA-N,InChIKey,InChI,1.03,181643,34093,UU3
InChI=1S/Zn/q+2,InChI,InChI,1.03,181665,34094,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,181665,34094,ZN
[Zn++],SMILES,CACTVS,3.341,181665,34094,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,181665,34094,ZN
[Zn+2],SMILES,ACDLabs,10.04,181665,34094,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,181665,34094,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181665,34094,ZN
InChI=1S/H2O/h1H2,InChI,InChI,1.03,181666,34094,HOH
O,SMILES,ACDLabs,10.04,181666,34094,HOH
O,SMILES,CACTVS,3.341,181666,34094,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,181666,34094,HOH
O,SMILES_CANONICAL,CACTVS,3.341,181666,34094,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181666,34094,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,181666,34094,HOH
C(C(CNC(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,181667,34094,OUD
C([C@@H](CNC(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181667,34094,OUD
"InChI=1S/C5H10N2O4/c6-3(1-4(8)9)2-7-5(10)11/h3,7H,1-2,6H2,(H,8,9)(H,10,11)/t3-/m0/s1",InChI,InChI,1.03,181667,34094,OUD
KNPMIAWBJUCARG-VKHMYHEASA-N,InChIKey,InChI,1.03,181667,34094,OUD
N[C@H](CNC(O)=O)CC(O)=O,SMILES_CANONICAL,CACTVS,3.385,181667,34094,OUD
N[CH](CNC(O)=O)CC(O)=O,SMILES,CACTVS,3.385,181667,34094,OUD
C(CC(=O)O)C(CNC(=O)O)N,SMILES,OpenEye OEToolkits,2.0.6,181668,34094,OUE
C(CC(=O)O)[C@@H](CNC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181668,34094,OUE
"InChI=1S/C6H12N2O4/c7-4(1-2-5(9)10)3-8-6(11)12/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1",InChI,InChI,1.03,181668,34094,OUE
N[C@@H](CCC(O)=O)CNC(O)=O,SMILES_CANONICAL,CACTVS,3.385,181668,34094,OUE
N[CH](CCC(O)=O)CNC(O)=O,SMILES,CACTVS,3.385,181668,34094,OUE
OFEONCRDIBQIKF-BYPYZUCNSA-N,InChIKey,InChI,1.03,181668,34094,OUE
ARHIBHLYEPIGGS-YFKPBYRVSA-N,InChIKey,InChI,1.03,181669,34094,OUH
"InChI=1S/C7H12N4O2/c8-5(2-10-7(12)13)1-6-3-9-4-11-6/h3-5,10H,1-2,8H2,(H,9,11)(H,12,13)/t5-/m0/s1",InChI,InChI,1.03,181669,34094,OUH
N[C@H](CNC(O)=O)Cc1[nH]cnc1,SMILES_CANONICAL,CACTVS,3.385,181669,34094,OUH
N[CH](CNC(O)=O)Cc1[nH]cnc1,SMILES,CACTVS,3.385,181669,34094,OUH
c1c([nH]cn1)CC(CNC(=O)O)N,SMILES,OpenEye OEToolkits,2.0.6,181669,34094,OUH
c1c([nH]cn1)C[C@@H](CNC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181669,34094,OUH
CCC(C)C(CNC(=O)O)N,SMILES,OpenEye OEToolkits,2.0.6,181670,34094,OUI
CC[C@H](C)[C@@H](CNC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181670,34094,OUI
CC[C@H](C)[C@H](N)CNC(O)=O,SMILES_CANONICAL,CACTVS,3.385,181670,34094,OUI
CC[CH](C)[CH](N)CNC(O)=O,SMILES,CACTVS,3.385,181670,34094,OUI
"InChI=1S/C7H16N2O2/c1-3-5(2)6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t5-,6+/m0/s1",InChI,InChI,1.03,181670,34094,OUI
XHOVPUFCTDLSHX-NTSWFWBYSA-N,InChIKey,InChI,1.03,181670,34094,OUI
C(CC[NH3+])CC(CNC(=O)O)N,SMILES,OpenEye OEToolkits,2.0.6,181671,34094,OUK
C(CC[NH3+])C[C@@H](CNC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181671,34094,OUK
"InChI=1S/C7H17N3O2/c8-4-2-1-3-6(9)5-10-7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+1/t6-/m0/s1",InChI,InChI,1.03,181671,34094,OUK
N[C@@H](CCCC[NH3+])CNC(O)=O,SMILES_CANONICAL,CACTVS,3.385,181671,34094,OUK
N[CH](CCCC[NH3+])CNC(O)=O,SMILES,CACTVS,3.385,181671,34094,OUK
PKUJRMQNFKAGAN-LURJTMIESA-O,InChIKey,InChI,1.03,181671,34094,OUK
BPSMJLMFAYHPDH-YFKPBYRVSA-O,InChIKey,InChI,1.03,181672,34094,OUR
C(CC(CNC(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,2.0.6,181672,34094,OUR
C(C[C@@H](CNC(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,181672,34094,OUR
"InChI=1S/C7H17N5O2/c8-5(4-12-7(13)14)2-1-3-11-6(9)10/h5,12H,1-4,8H2,(H,13,14)(H4,9,10,11)/p+1/t5-/m0/s1",InChI,InChI,1.03,181672,34094,OUR
N[C@@H](CCCNC(N)=[NH2+])CNC(O)=O,SMILES_CANONICAL,CACTVS,3.385,181672,34094,OUR
N[CH](CCCNC(N)=[NH2+])CNC(O)=O,SMILES,CACTVS,3.385,181672,34094,OUR
InChI=1S/Zn/q+2,InChI,InChI,1.03,181810,34102,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,181810,34102,ZN
[Zn++],SMILES,CACTVS,3.341,181810,34102,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,181810,34102,ZN
[Zn+2],SMILES,ACDLabs,10.04,181810,34102,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,181810,34102,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,181810,34102,ZN
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,181884,34105,GSH
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,181884,34105,GSH
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",InChI,InChI,1.03,181884,34105,GSH
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,181884,34105,GSH
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,181884,34105,GSH
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS,SMILES,ACDLabs,12.01,181884,34105,GSH
RWSXRVCMGQZWBV-WDSKDSINSA-N,InChIKey,InChI,1.03,181884,34105,GSH
BAMUBRWKFUNRCR-RRKCRQDMSA-N,InChIKey,InChI,1.03,182097,34118,8YN
C1C(C(OC1C2=CN=C(NC2=O)N)COP(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,182097,34118,8YN
C1[C@@H]([C@H](O[C@H]1C2=CN=C(NC2=O)N)COP(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182097,34118,8YN
"InChI=1S/C9H14N3O6P/c10-9-11-2-4(8(14)12-9)6-1-5(13)7(18-6)3-17-19(15)16/h2,5-7,13,15-16H,1,3H2,(H3,10,11,12,14)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,182097,34118,8YN
NC1=NC=C([C@H]2C[C@H](O)[C@@H](COP(O)O)O2)C(=O)N1,SMILES_CANONICAL,CACTVS,3.385,182097,34118,8YN
NC1=NC=C([CH]2C[CH](O)[CH](COP(O)O)O2)C(=O)N1,SMILES,CACTVS,3.385,182097,34118,8YN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,182115,34119,NH2
N,SMILES,ACDLabs,10.04,182115,34119,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,182115,34119,NH2
[NH2],SMILES,CACTVS,3.341,182115,34119,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,182115,34119,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,182115,34119,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182115,34119,NH2
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.9.2,182116,34119,D6M
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.9.2,182116,34119,D6M
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,182116,34119,D6M
CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.385,182116,34119,D6M
"InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1",InChI,InChI,1.03,182116,34119,D6M
KMAOMYOPEIRFLB-SFHVURJKSA-N,InChIKey,InChI,1.03,182116,34119,D6M
O=C(NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,12.01,182116,34119,D6M
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,182117,34119,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182117,34119,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,182117,34119,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,182117,34119,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182117,34119,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,182117,34119,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,182117,34119,DSN
InChI=1S/Zn/q+2,InChI,InChI,1.03,182153,34121,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,182153,34121,ZN
[Zn++],SMILES,CACTVS,3.341,182153,34121,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,182153,34121,ZN
[Zn+2],SMILES,ACDLabs,10.04,182153,34121,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,182153,34121,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182153,34121,ZN
InChI=1S/H2O/h1H2,InChI,InChI,1.03,182226,34125,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,182226,34125,HOH
O,SMILES_CANONICAL,CACTVS,3.341,182226,34125,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182226,34125,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,182226,34125,HOH
C(CCC(=O)O)CCN,SMILES,OpenEye OEToolkits,1.5.0,182308,34130,ACA
C(CCC(=O)O)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182308,34130,ACA
"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",InChI,InChI,1.03,182308,34130,ACA
NCCCCCC(O)=O,SMILES,CACTVS,3.341,182308,34130,ACA
NCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,182308,34130,ACA
O=C(O)CCCCCN,SMILES,ACDLabs,10.04,182308,34130,ACA
SLXKOJJOQWFEFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,182308,34130,ACA
C(CCC(=O)O)CCN,SMILES,OpenEye OEToolkits,1.5.0,182357,34132,ACA
C(CCC(=O)O)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182357,34132,ACA
"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",InChI,InChI,1.03,182357,34132,ACA
NCCCCCC(O)=O,SMILES,CACTVS,3.341,182357,34132,ACA
NCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,182357,34132,ACA
O=C(O)CCCCCN,SMILES,ACDLabs,10.04,182357,34132,ACA
SLXKOJJOQWFEFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,182357,34132,ACA
C(CCC(=O)O)CCN,SMILES,OpenEye OEToolkits,1.5.0,182374,34133,ACA
C(CCC(=O)O)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182374,34133,ACA
"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",InChI,InChI,1.03,182374,34133,ACA
NCCCCCC(O)=O,SMILES,CACTVS,3.341,182374,34133,ACA
NCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,182374,34133,ACA
O=C(O)CCCCCN,SMILES,ACDLabs,10.04,182374,34133,ACA
SLXKOJJOQWFEFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,182374,34133,ACA
C(CCC(=O)O)CCN,SMILES,OpenEye OEToolkits,1.5.0,182391,34134,ACA
C(CCC(=O)O)CCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182391,34134,ACA
"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",InChI,InChI,1.03,182391,34134,ACA
NCCCCCC(O)=O,SMILES,CACTVS,3.341,182391,34134,ACA
NCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,182391,34134,ACA
O=C(O)CCCCCN,SMILES,ACDLabs,10.04,182391,34134,ACA
SLXKOJJOQWFEFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,182391,34134,ACA
CC=O,SMILES,CACTVS,3.341,182459,34138,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,182459,34138,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,182459,34138,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182459,34138,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,182459,34138,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,182459,34138,ACE
O=CC,SMILES,ACDLabs,10.04,182459,34138,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,182460,34138,NH2
N,SMILES,ACDLabs,10.04,182460,34138,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,182460,34138,NH2
[NH2],SMILES,CACTVS,3.341,182460,34138,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,182460,34138,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,182460,34138,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182460,34138,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,182641,34149,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,182641,34149,ZN
[Zn++],SMILES,CACTVS,3.341,182641,34149,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,182641,34149,ZN
[Zn+2],SMILES,ACDLabs,10.04,182641,34149,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,182641,34149,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182641,34149,ZN
InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4,InChI,InChI,1.02b,182711,34153,SF4
LJBDFODJNLIPKO-VKOJMFJBAC,InChIKey,InChI,1.02b,182711,34153,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES,CACTVS,3.341,182711,34153,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES_CANONICAL,CACTVS,3.341,182711,34153,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES,OpenEye OEToolkits,1.5.0,182711,34153,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182711,34153,SF4
Cc1c(ncs1)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,182771,34157,9T5
Cc1c(ncs1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182771,34157,9T5
Cc1scnc1C(O)=O,SMILES,CACTVS,3.385,182771,34157,9T5
Cc1scnc1C(O)=O,SMILES_CANONICAL,CACTVS,3.385,182771,34157,9T5
"InChI=1S/C5H5NO2S/c1-3-4(5(7)8)6-2-9-3/h2H,1H3,(H,7,8)",InChI,InChI,1.03,182771,34157,9T5
OIWNDJQQIMISPC-UHFFFAOYSA-N,InChIKey,InChI,1.03,182771,34157,9T5
Cn1cc(N)cc1C(O)=O,SMILES,CACTVS,3.341,182772,34157,PYB
Cn1cc(N)cc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182772,34157,PYB
Cn1cc(cc1C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,182772,34157,PYB
Cn1cc(cc1C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182772,34157,PYB
"InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10)",InChI,InChI,1.03,182772,34157,PYB
MUEOQEUSJMFYHV-UHFFFAOYSA-N,InChIKey,InChI,1.03,182772,34157,PYB
O=C(O)c1cc(N)cn1C,SMILES,ACDLabs,10.04,182772,34157,PYB
BTCSSZJGUNDROE-UHFFFAOYSA-N,InChIKey,InChI,1.03,182773,34157,ABU
C(CC(=O)O)CN,SMILES,OpenEye OEToolkits,1.7.0,182773,34157,ABU
C(CC(=O)O)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,182773,34157,ABU
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",InChI,InChI,1.03,182773,34157,ABU
NCCCC(O)=O,SMILES,CACTVS,3.370,182773,34157,ABU
NCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,182773,34157,ABU
O=C(O)CCCN,SMILES,ACDLabs,12.01,182773,34157,ABU
Cn1cc(N)nc1C(O)=O,SMILES,CACTVS,3.341,182774,34157,IMT
Cn1cc(N)nc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182774,34157,IMT
Cn1cc(nc1C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,182774,34157,IMT
Cn1cc(nc1C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182774,34157,IMT
"InChI=1S/C5H7N3O2/c1-8-2-3(6)7-4(8)5(9)10/h2H,6H2,1H3,(H,9,10)",InChI,InChI,1.03,182774,34157,IMT
O=C(O)c1nc(N)cn1C,SMILES,ACDLabs,10.04,182774,34157,IMT
PPQDQYBXCYQCNH-UHFFFAOYSA-N,InChIKey,InChI,1.03,182774,34157,IMT
CKBSAZMXMFCAGN-UHFFFAOYSA-P,InChIKey,InChI,1.03,182775,34157,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES,CACTVS,3.385,182775,34157,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES,OpenEye OEToolkits,2.0.6,182775,34157,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES_CANONICAL,CACTVS,3.385,182775,34157,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182775,34157,9T8
"InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2",InChI,InChI,1.03,182775,34157,9T8
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,SMILES,OpenEye OEToolkits,1.5.0,182776,34157,DCZ
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182776,34157,DCZ
CKTSBUTUHBMZGZ-SHYZEUOFSA-N,InChIKey,InChI,1.03,182776,34157,DCZ
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,182776,34157,DCZ
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2,SMILES_CANONICAL,CACTVS,3.341,182776,34157,DCZ
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2,SMILES,CACTVS,3.341,182776,34157,DCZ
O=C1N=C(N)C=CN1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,182776,34157,DCZ
CC(C)c1c(ncs1)C=O,SMILES,OpenEye OEToolkits,2.0.6,182801,34158,9U2
CC(C)c1c(ncs1)C=O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182801,34158,9U2
CC(C)c1scnc1C=O,SMILES,CACTVS,3.385,182801,34158,9U2
CC(C)c1scnc1C=O,SMILES_CANONICAL,CACTVS,3.385,182801,34158,9U2
"InChI=1S/C7H9NOS/c1-5(2)7-6(3-9)8-4-10-7/h3-5H,1-2H3",InChI,InChI,1.03,182801,34158,9U2
ZNCIEQFZRKIVOL-UHFFFAOYSA-N,InChIKey,InChI,1.03,182801,34158,9U2
Cn1cc(N)cc1C(O)=O,SMILES,CACTVS,3.341,182802,34158,PYB
Cn1cc(N)cc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182802,34158,PYB
Cn1cc(cc1C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,182802,34158,PYB
Cn1cc(cc1C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182802,34158,PYB
"InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10)",InChI,InChI,1.03,182802,34158,PYB
MUEOQEUSJMFYHV-UHFFFAOYSA-N,InChIKey,InChI,1.03,182802,34158,PYB
O=C(O)c1cc(N)cn1C,SMILES,ACDLabs,10.04,182802,34158,PYB
BTCSSZJGUNDROE-UHFFFAOYSA-N,InChIKey,InChI,1.03,182803,34158,ABU
C(CC(=O)O)CN,SMILES,OpenEye OEToolkits,1.7.0,182803,34158,ABU
C(CC(=O)O)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,182803,34158,ABU
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",InChI,InChI,1.03,182803,34158,ABU
NCCCC(O)=O,SMILES,CACTVS,3.370,182803,34158,ABU
NCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,182803,34158,ABU
O=C(O)CCCN,SMILES,ACDLabs,12.01,182803,34158,ABU
Cn1cc(N)nc1C(O)=O,SMILES,CACTVS,3.341,182804,34158,IMT
Cn1cc(N)nc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182804,34158,IMT
Cn1cc(nc1C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,182804,34158,IMT
Cn1cc(nc1C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182804,34158,IMT
"InChI=1S/C5H7N3O2/c1-8-2-3(6)7-4(8)5(9)10/h2H,6H2,1H3,(H,9,10)",InChI,InChI,1.03,182804,34158,IMT
O=C(O)c1nc(N)cn1C,SMILES,ACDLabs,10.04,182804,34158,IMT
PPQDQYBXCYQCNH-UHFFFAOYSA-N,InChIKey,InChI,1.03,182804,34158,IMT
CKBSAZMXMFCAGN-UHFFFAOYSA-P,InChIKey,InChI,1.03,182805,34158,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES,CACTVS,3.385,182805,34158,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES,OpenEye OEToolkits,2.0.6,182805,34158,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES_CANONICAL,CACTVS,3.385,182805,34158,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182805,34158,9T8
"InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2",InChI,InChI,1.03,182805,34158,9T8
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,SMILES,OpenEye OEToolkits,1.5.0,182806,34158,DCZ
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182806,34158,DCZ
CKTSBUTUHBMZGZ-SHYZEUOFSA-N,InChIKey,InChI,1.03,182806,34158,DCZ
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,182806,34158,DCZ
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2,SMILES_CANONICAL,CACTVS,3.341,182806,34158,DCZ
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2,SMILES,CACTVS,3.341,182806,34158,DCZ
O=C1N=C(N)C=CN1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,182806,34158,DCZ
Cn1ccnc1C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,182831,34159,9TK
Cn1ccnc1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182831,34159,9TK
Cn1ccnc1C(O)=O,SMILES,CACTVS,3.385,182831,34159,9TK
Cn1ccnc1C(O)=O,SMILES_CANONICAL,CACTVS,3.385,182831,34159,9TK
"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)",InChI,InChI,1.03,182831,34159,9TK
WLDPWZQYAVZTTP-UHFFFAOYSA-N,InChIKey,InChI,1.03,182831,34159,9TK
Cn1cc(N)cc1C(O)=O,SMILES,CACTVS,3.341,182832,34159,PYB
Cn1cc(N)cc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182832,34159,PYB
Cn1cc(cc1C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,182832,34159,PYB
Cn1cc(cc1C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182832,34159,PYB
"InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10)",InChI,InChI,1.03,182832,34159,PYB
MUEOQEUSJMFYHV-UHFFFAOYSA-N,InChIKey,InChI,1.03,182832,34159,PYB
O=C(O)c1cc(N)cn1C,SMILES,ACDLabs,10.04,182832,34159,PYB
BTCSSZJGUNDROE-UHFFFAOYSA-N,InChIKey,InChI,1.03,182833,34159,ABU
C(CC(=O)O)CN,SMILES,OpenEye OEToolkits,1.7.0,182833,34159,ABU
C(CC(=O)O)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,182833,34159,ABU
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",InChI,InChI,1.03,182833,34159,ABU
NCCCC(O)=O,SMILES,CACTVS,3.370,182833,34159,ABU
NCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,182833,34159,ABU
O=C(O)CCCN,SMILES,ACDLabs,12.01,182833,34159,ABU
Cn1cc(N)nc1C(O)=O,SMILES,CACTVS,3.341,182834,34159,IMT
Cn1cc(N)nc1C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182834,34159,IMT
Cn1cc(nc1C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,182834,34159,IMT
Cn1cc(nc1C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182834,34159,IMT
"InChI=1S/C5H7N3O2/c1-8-2-3(6)7-4(8)5(9)10/h2H,6H2,1H3,(H,9,10)",InChI,InChI,1.03,182834,34159,IMT
O=C(O)c1nc(N)cn1C,SMILES,ACDLabs,10.04,182834,34159,IMT
PPQDQYBXCYQCNH-UHFFFAOYSA-N,InChIKey,InChI,1.03,182834,34159,IMT
CKBSAZMXMFCAGN-UHFFFAOYSA-P,InChIKey,InChI,1.03,182835,34159,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES,CACTVS,3.385,182835,34159,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES,OpenEye OEToolkits,2.0.6,182835,34159,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES_CANONICAL,CACTVS,3.385,182835,34159,9T8
C[NH+](C)CCCNC(=O)CC[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182835,34159,9T8
"InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2",InChI,InChI,1.03,182835,34159,9T8
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,SMILES,OpenEye OEToolkits,1.5.0,182836,34159,DCZ
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182836,34159,DCZ
CKTSBUTUHBMZGZ-SHYZEUOFSA-N,InChIKey,InChI,1.03,182836,34159,DCZ
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,182836,34159,DCZ
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2,SMILES_CANONICAL,CACTVS,3.341,182836,34159,DCZ
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2,SMILES,CACTVS,3.341,182836,34159,DCZ
O=C1N=C(N)C=CN1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,182836,34159,DCZ
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,182880,34161,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,182880,34161,CA
[Ca++],SMILES,CACTVS,3.341,182880,34161,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,182880,34161,CA
[Ca+2],SMILES,ACDLabs,10.04,182880,34161,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,182880,34161,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182880,34161,CA
C1C(C(OC1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,182902,34162,DNR
C1[C@@H]([C@H](O[C@H]1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182902,34162,DNR
"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p+1/t5-,6+,8+/m0/s1",InChI,InChI,1.03,182902,34162,DNR
NC1=[NH+]C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.341,182902,34162,DNR
NC1=[NH+]C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2,SMILES,CACTVS,3.341,182902,34162,DNR
NCMVOABPESMRCP-SHYZEUOFSA-O,InChIKey,InChI,1.03,182902,34162,DNR
O=C1[NH+]=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,182902,34162,DNR
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,SMILES,OpenEye OEToolkits,1.5.0,182903,34162,THM
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182903,34162,THM
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,182903,34162,THM
CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,182903,34162,THM
IQFYYKKMVGJFEH-XLPZGREQSA-N,InChIKey,InChI,1.03,182903,34162,THM
"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,182903,34162,THM
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,182903,34162,THM
CC(C)(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,182958,34165,LE1
CC(C)(S)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182958,34165,LE1
CC(C)(S)[CH](N)C(O)=O,SMILES,CACTVS,3.341,182958,34165,LE1
CC(C)([C@@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182958,34165,LE1
"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",InChI,InChI,1.03,182958,34165,LE1
O=C(O)C(N)C(S)(C)C,SMILES,ACDLabs,10.04,182958,34165,LE1
VVNCNSJFMMFHPL-GSVOUGTGSA-N,InChIKey,InChI,1.03,182958,34165,LE1
CC=O,SMILES,CACTVS,3.341,182959,34165,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,182959,34165,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,182959,34165,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182959,34165,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,182959,34165,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,182959,34165,ACE
O=CC,SMILES,ACDLabs,10.04,182959,34165,ACE
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,182960,34165,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,182960,34165,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,182960,34165,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,182960,34165,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,182960,34165,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,182960,34165,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,182960,34165,DCY
"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",InChI,InChI,1.03,182961,34165,NAL
JPZXHKDZASGCLU-LBPRGKRZSA-N,InChIKey,InChI,1.03,182961,34165,NAL
N[C@@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,182961,34165,NAL
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.370,182961,34165,NAL
O=C(O)C(N)Cc2ccc1c(cccc1)c2,SMILES,ACDLabs,12.01,182961,34165,NAL
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,182961,34165,NAL
c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,182961,34165,NAL
"InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p+1",InChI,InChI,1.03,182980,34166,9XQ
NC(=[NH2+])Nc1cccc(c1)C(O)=O,SMILES,CACTVS,3.385,182980,34166,9XQ
NC(=[NH2+])Nc1cccc(c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,182980,34166,9XQ
STUCMBRFCQKITK-UHFFFAOYSA-O,InChIKey,InChI,1.03,182980,34166,9XQ
c1cc(cc(c1)NC(=[NH2+])N)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,182980,34166,9XQ
c1cc(cc(c1)NC(=[NH2+])N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,182980,34166,9XQ
C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,183019,34168,BGM
C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183019,34168,BGM
"InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,183019,34168,BGM
KUFMHNJQBUZBPA-VPENINKCSA-N,InChIKey,InChI,1.03,183019,34168,BGM
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,183019,34168,BGM
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES,CACTVS,3.341,183019,34168,BGM
O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,183019,34168,BGM
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,183074,34171,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183074,34171,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,183074,34171,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,183074,34171,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,183074,34171,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,183074,34171,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,183074,34171,PSU
"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,183093,34172,GNG
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1,SMILES_CANONICAL,CACTVS,3.341,183093,34172,GNG
NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO)O3)c2N1,SMILES,CACTVS,3.341,183093,34172,GNG
O=C3N=C(N)Nc1c3ncn1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,183093,34172,GNG
YKBGVTZYEHREMT-KVQBGUIXSA-N,InChIKey,InChI,1.03,183093,34172,GNG
c1nc2c(n1C3CC(C(O3)CO)O)NC(=NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,183093,34172,GNG
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183093,34172,GNG
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,183131,34174,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,183131,34174,GFL
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,183131,34174,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,183131,34174,GFL
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,183131,34174,GFL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,183131,34174,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183131,34174,GFL
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,183275,34183,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183275,34183,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,183275,34183,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,183275,34183,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,183275,34183,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,183275,34183,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,183275,34183,HYP
C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,183330,34186,BGM
C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183330,34186,BGM
"InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,183330,34186,BGM
KUFMHNJQBUZBPA-VPENINKCSA-N,InChIKey,InChI,1.03,183330,34186,BGM
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,183330,34186,BGM
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES,CACTVS,3.341,183330,34186,BGM
O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,183330,34186,BGM
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)S)O)O,SMILES,OpenEye OEToolkits,1.5.0,183562,34199,U37
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183562,34199,U37
"InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,183562,34199,U37
NSEBKRRODBXALJ-XVFCMESISA-N,InChIKey,InChI,1.03,183562,34199,U37
O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O,SMILES,ACDLabs,10.04,183562,34199,U37
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,183562,34199,U37
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,183562,34199,U37
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,183755,34210,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,183755,34210,GFL
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,183755,34210,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,183755,34210,GFL
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,183755,34210,GFL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,183755,34210,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183755,34210,GFL
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,183823,34213,MK8
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,183823,34213,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,183823,34213,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,183823,34213,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,183823,34213,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.03,183823,34213,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,183823,34213,MK8
InChI=1/H3N/h1H3,InChI,InChI,1.02b,183824,34213,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,183824,34213,NH2
[NH2],SMILES,CACTVS,3.341,183824,34213,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,183824,34213,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,183824,34213,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183824,34213,NH2
CC=O,SMILES,CACTVS,3.341,183825,34213,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,183825,34213,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,183825,34213,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183825,34213,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,183825,34213,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,183825,34213,ACE
O=CC,SMILES,ACDLabs,10.04,183825,34213,ACE
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,183843,34214,MK8
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,183843,34214,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,183843,34214,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,183843,34214,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,183843,34214,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.03,183843,34214,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,183843,34214,MK8
InChI=1/H3N/h1H3,InChI,InChI,1.02b,183844,34214,NH2
N,SMILES,ACDLabs,10.04,183844,34214,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,183844,34214,NH2
[NH2],SMILES,CACTVS,3.341,183844,34214,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,183844,34214,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,183844,34214,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183844,34214,NH2
CC=O,SMILES,CACTVS,3.341,183845,34214,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,183845,34214,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,183845,34214,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183845,34214,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,183845,34214,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,183845,34214,ACE
O=CC,SMILES,ACDLabs,10.04,183845,34214,ACE
CCCCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,183863,34215,MK8
CCCC[C@@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,183863,34215,MK8
CCCC[C@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,183863,34215,MK8
CCCC[C](C)(N)C(O)=O,SMILES,CACTVS,3.370,183863,34215,MK8
"InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,183863,34215,MK8
LKZQHZQXROBVOO-ZETCQYMHSA-N,InChIKey,InChI,1.03,183863,34215,MK8
O=C(O)C(N)(CCCC)C,SMILES,ACDLabs,12.01,183863,34215,MK8
InChI=1/H3N/h1H3,InChI,InChI,1.02b,183864,34215,NH2
N,SMILES,ACDLabs,10.04,183864,34215,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,183864,34215,NH2
[NH2],SMILES,CACTVS,3.341,183864,34215,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,183864,34215,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,183864,34215,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183864,34215,NH2
CC=O,SMILES,CACTVS,3.341,183865,34215,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,183865,34215,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,183865,34215,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183865,34215,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,183865,34215,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,183865,34215,ACE
O=CC,SMILES,ACDLabs,10.04,183865,34215,ACE
InChI=1S/Zn/q+2,InChI,InChI,1.03,183900,34217,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,183900,34217,ZN
[Zn++],SMILES,CACTVS,3.341,183900,34217,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,183900,34217,ZN
[Zn+2],SMILES,ACDLabs,10.04,183900,34217,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,183900,34217,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,183900,34217,ZN
"InChI=1S/C16H16N2/c17-9-13-5-1-3-11-7-12-4-2-6-14(10-18)16(12)8-15(11)13/h1-8H,9-10,17-18H2",InChI,InChI,1.03,183987,34221,D5B
NCc1cccc2cc3cccc(CN)c3cc12,SMILES,CACTVS,3.385,183987,34221,D5B
NCc1cccc2cc3cccc(CN)c3cc12,SMILES_CANONICAL,CACTVS,3.385,183987,34221,D5B
NTFMELQYTBAEQP-UHFFFAOYSA-N,InChIKey,InChI,1.03,183987,34221,D5B
c1cc2cc3cccc(c3cc2c(c1)CN)CN,SMILES,OpenEye OEToolkits,2.0.6,183987,34221,D5B
c1cc2cc3cccc(c3cc2c(c1)CN)CN,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,183987,34221,D5B
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,184006,34222,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,184006,34222,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,184006,34222,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.370,184006,34222,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,12.01,184006,34222,DPN
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,184006,34222,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,184006,34222,DPN
C1CCC(C1)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,184007,34222,AC5
C1CCC(C1)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,184007,34222,AC5
"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",InChI,InChI,1.03,184007,34222,AC5
NC1(CCCC1)C(O)=O,SMILES,CACTVS,3.370,184007,34222,AC5
NC1(CCCC1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,184007,34222,AC5
NILQLFBWTXNUOE-UHFFFAOYSA-N,InChIKey,InChI,1.03,184007,34222,AC5
O=C(O)C1(N)CCCC1,SMILES,ACDLabs,12.01,184007,34222,AC5
InChI=1/H3N/h1H3,InChI,InChI,1.02b,184008,34222,NH2
N,SMILES,ACDLabs,10.04,184008,34222,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,184008,34222,NH2
[NH2],SMILES,CACTVS,3.341,184008,34222,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,184008,34222,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,184008,34222,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184008,34222,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,184068,34225,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,184068,34225,ZN
[Zn++],SMILES,CACTVS,3.341,184068,34225,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,184068,34225,ZN
[Zn+2],SMILES,ACDLabs,10.04,184068,34225,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,184068,34225,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184068,34225,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,184091,34226,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,184091,34226,CA
[Ca++],SMILES,CACTVS,3.341,184091,34226,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,184091,34226,CA
[Ca+2],SMILES,ACDLabs,10.04,184091,34226,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,184091,34226,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184091,34226,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,184176,34231,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,184176,34231,ZN
[Zn++],SMILES,CACTVS,3.341,184176,34231,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,184176,34231,ZN
[Zn+2],SMILES,ACDLabs,10.04,184176,34231,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,184176,34231,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184176,34231,ZN
CIQHWLTYGMYQQR-QMMMGPOBSA-N,InChIKey,InChI,1.03,184197,34232,TYS
"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,184197,34232,TYS
N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,184197,34232,TYS
N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O,SMILES,CACTVS,3.370,184197,34232,TYS
O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1,SMILES,ACDLabs,12.01,184197,34232,TYS
c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.7.6,184197,34232,TYS
c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,184197,34232,TYS
InChI=1S/Zn/q+2,InChI,InChI,1.03,184221,34233,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,184221,34233,ZN
[Zn++],SMILES,CACTVS,3.341,184221,34233,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,184221,34233,ZN
[Zn+2],SMILES,ACDLabs,10.04,184221,34233,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,184221,34233,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184221,34233,ZN
InChI=1S/H2O/h1H2,InChI,InChI,1.03,184350,34240,HOH
O,SMILES,ACDLabs,10.04,184350,34240,HOH
O,SMILES,CACTVS,3.341,184350,34240,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,184350,34240,HOH
O,SMILES_CANONICAL,CACTVS,3.341,184350,34240,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184350,34240,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,184350,34240,HOH
BQPIGGFYSBELGY-UHFFFAOYSA-N,InChIKey,InChI,1.03,184391,34244,HG
InChI=1S/Hg/q+2,InChI,InChI,1.03,184391,34244,HG
[Hg++],SMILES,CACTVS,3.341,184391,34244,HG
[Hg++],SMILES_CANONICAL,CACTVS,3.341,184391,34244,HG
[Hg+2],SMILES,ACDLabs,10.04,184391,34244,HG
[Hg+2],SMILES,OpenEye OEToolkits,1.5.0,184391,34244,HG
[Hg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184391,34244,HG
BQPIGGFYSBELGY-UHFFFAOYSA-N,InChIKey,InChI,1.03,184414,34245,HG
InChI=1S/Hg/q+2,InChI,InChI,1.03,184414,34245,HG
[Hg++],SMILES,CACTVS,3.341,184414,34245,HG
[Hg++],SMILES_CANONICAL,CACTVS,3.341,184414,34245,HG
[Hg+2],SMILES,ACDLabs,10.04,184414,34245,HG
[Hg+2],SMILES,OpenEye OEToolkits,1.5.0,184414,34245,HG
[Hg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184414,34245,HG
InChI=1S/Zn/q+2,InChI,InChI,1.03,184640,34257,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,184640,34257,ZN
[Zn++],SMILES,CACTVS,3.341,184640,34257,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,184640,34257,ZN
[Zn+2],SMILES,ACDLabs,10.04,184640,34257,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,184640,34257,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184640,34257,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,184667,34258,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,184667,34258,ZN
[Zn++],SMILES,CACTVS,3.341,184667,34258,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,184667,34258,ZN
[Zn+2],SMILES,ACDLabs,10.04,184667,34258,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,184667,34258,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184667,34258,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,184782,34262,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,184782,34262,CA
[Ca++],SMILES,CACTVS,3.341,184782,34262,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,184782,34262,CA
[Ca+2],SMILES,ACDLabs,10.04,184782,34262,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,184782,34262,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184782,34262,CA
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,184820,34264,EVT
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,184820,34264,EVT
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,184820,34264,EVT
CCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.385,184820,34264,EVT
"InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(25(33)34)16-18-23(30)28-21(26(35)36)17-19-24(31)32/h20-21H,2-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/t20-,21-/m0/s1",InChI,InChI,1.03,184820,34264,EVT
JFNZOURGWMREOJ-SFTDATJTSA-N,InChIKey,InChI,1.03,184820,34264,EVT
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,184821,34264,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184821,34264,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,184821,34264,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,184821,34264,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,184821,34264,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,184821,34264,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,184821,34264,AIB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,184822,34264,NH2
N,SMILES,ACDLabs,10.04,184822,34264,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,184822,34264,NH2
[NH2],SMILES,CACTVS,3.341,184822,34264,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,184822,34264,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,184822,34264,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184822,34264,NH2
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,2.0.6,184862,34266,EVT
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,184862,34266,EVT
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,184862,34266,EVT
CCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.385,184862,34266,EVT
"InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(25(33)34)16-18-23(30)28-21(26(35)36)17-19-24(31)32/h20-21H,2-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/t20-,21-/m0/s1",InChI,InChI,1.03,184862,34266,EVT
JFNZOURGWMREOJ-SFTDATJTSA-N,InChIKey,InChI,1.03,184862,34266,EVT
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,184863,34266,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184863,34266,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,184863,34266,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,184863,34266,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,184863,34266,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,184863,34266,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,184863,34266,AIB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,184864,34266,NH2
N,SMILES,ACDLabs,10.04,184864,34266,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,184864,34266,NH2
[NH2],SMILES,CACTVS,3.341,184864,34266,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,184864,34266,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,184864,34266,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184864,34266,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,184882,34267,NH2
N,SMILES,ACDLabs,10.04,184882,34267,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,184882,34267,NH2
[NH2],SMILES,CACTVS,3.341,184882,34267,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,184882,34267,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,184882,34267,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184882,34267,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,184899,34268,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,184899,34268,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,184899,34268,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,184899,34268,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,184899,34268,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,184899,34268,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,184899,34268,PCA
CC1=CN(C(=O)NC1=O)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,185039,34276,EAN
CC1=CN(C(=O)NC1=O)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185039,34276,EAN
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.385,185039,34276,EAN
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O,SMILES,CACTVS,3.385,185039,34276,EAN
GOQODLUGMVNILT-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185039,34276,EAN
"InChI=1S/C13H17N2O8P/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185039,34276,EAN
"InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185040,34276,F4Q
MBCAKWZNBKUSBI-CFFIBIDHSA-N,InChIKey,InChI,1.03,185040,34276,F4Q
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3,SMILES_CANONICAL,CACTVS,3.385,185040,34276,F4Q
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3,SMILES,CACTVS,3.385,185040,34276,F4Q
c1nc2c(n1C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,2.0.6,185040,34276,F4Q
c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185040,34276,F4Q
CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,185041,34276,TCJ
CC1=CN(C(=O)N=C1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185041,34276,TCJ
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.385,185041,34276,TCJ
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)N=C1N,SMILES,CACTVS,3.385,185041,34276,TCJ
"InChI=1S/C13H18N3O7P/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H2,14,15,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185041,34276,TCJ
QNNOIYJQVYUYLR-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185041,34276,TCJ
"InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1",InChI,InChI,1.03,185042,34276,TCY
JGNCWNRBYLPXHE-CZUHXBHISA-N,InChIKey,InChI,1.03,185042,34276,TCY
Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3,SMILES_CANONICAL,CACTVS,3.341,185042,34276,TCY
Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3,SMILES,CACTVS,3.341,185042,34276,TCY
O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3,SMILES,ACDLabs,10.04,185042,34276,TCY
c1nc(c2c(n1)n(cn2)C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,185042,34276,TCY
c1nc(c2c(n1)n(cn2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185042,34276,TCY
CC1=CN(C(=O)NC1=O)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,185064,34277,EAN
CC1=CN(C(=O)NC1=O)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185064,34277,EAN
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.385,185064,34277,EAN
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O,SMILES,CACTVS,3.385,185064,34277,EAN
GOQODLUGMVNILT-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185064,34277,EAN
"InChI=1S/C13H17N2O8P/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185064,34277,EAN
"InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185065,34277,F4Q
MBCAKWZNBKUSBI-CFFIBIDHSA-N,InChIKey,InChI,1.03,185065,34277,F4Q
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3,SMILES_CANONICAL,CACTVS,3.385,185065,34277,F4Q
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3,SMILES,CACTVS,3.385,185065,34277,F4Q
c1nc2c(n1C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,2.0.6,185065,34277,F4Q
c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185065,34277,F4Q
CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,185066,34277,TCJ
CC1=CN(C(=O)N=C1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185066,34277,TCJ
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.385,185066,34277,TCJ
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)N=C1N,SMILES,CACTVS,3.385,185066,34277,TCJ
"InChI=1S/C13H18N3O7P/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H2,14,15,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185066,34277,TCJ
QNNOIYJQVYUYLR-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185066,34277,TCJ
"InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1",InChI,InChI,1.03,185067,34277,TCY
JGNCWNRBYLPXHE-CZUHXBHISA-N,InChIKey,InChI,1.03,185067,34277,TCY
Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3,SMILES_CANONICAL,CACTVS,3.341,185067,34277,TCY
Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3,SMILES,CACTVS,3.341,185067,34277,TCY
O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3,SMILES,ACDLabs,10.04,185067,34277,TCY
c1nc(c2c(n1)n(cn2)C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,185067,34277,TCY
c1nc(c2c(n1)n(cn2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185067,34277,TCY
CC1=CN(C(=O)NC1=O)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,185126,34280,EAN
CC1=CN(C(=O)NC1=O)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185126,34280,EAN
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.385,185126,34280,EAN
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O,SMILES,CACTVS,3.385,185126,34280,EAN
GOQODLUGMVNILT-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185126,34280,EAN
"InChI=1S/C13H17N2O8P/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185126,34280,EAN
"InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185127,34280,F4Q
MBCAKWZNBKUSBI-CFFIBIDHSA-N,InChIKey,InChI,1.03,185127,34280,F4Q
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3,SMILES_CANONICAL,CACTVS,3.385,185127,34280,F4Q
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3,SMILES,CACTVS,3.385,185127,34280,F4Q
c1nc2c(n1C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,2.0.6,185127,34280,F4Q
c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185127,34280,F4Q
CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3O2)O)O,SMILES,OpenEye OEToolkits,2.0.6,185128,34280,F7H
CC1=CN(C(=O)N=C1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185128,34280,F7H
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O)[C@H]3O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.385,185128,34280,F7H
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O)[CH]3O2)C(=O)N=C1N,SMILES,CACTVS,3.385,185128,34280,F7H
GKRDGXCEGWQOOW-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185128,34280,F7H
"InChI=1S/C13H17N3O4/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,19)10(12)20-8/h5,7-8,10,18-19H,2-4H2,1H3,(H2,14,15,17)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185128,34280,F7H
CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,185129,34280,TCJ
CC1=CN(C(=O)N=C1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185129,34280,TCJ
CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.385,185129,34280,TCJ
CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)N=C1N,SMILES,CACTVS,3.385,185129,34280,TCJ
"InChI=1S/C13H18N3O7P/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H2,14,15,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1",InChI,InChI,1.03,185129,34280,TCJ
QNNOIYJQVYUYLR-ZIDZYHNGSA-N,InChIKey,InChI,1.03,185129,34280,TCJ
"InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1",InChI,InChI,1.03,185130,34280,TCY
JGNCWNRBYLPXHE-CZUHXBHISA-N,InChIKey,InChI,1.03,185130,34280,TCY
Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3,SMILES_CANONICAL,CACTVS,3.341,185130,34280,TCY
Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3,SMILES,CACTVS,3.341,185130,34280,TCY
O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3,SMILES,ACDLabs,10.04,185130,34280,TCY
c1nc(c2c(n1)n(cn2)C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,185130,34280,TCY
c1nc(c2c(n1)n(cn2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185130,34280,TCY
InChI=1S/Cd/q+2,InChI,InChI,1.03,185169,34282,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,185169,34282,CD
[Cd++],SMILES,CACTVS,3.341,185169,34282,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,185169,34282,CD
[Cd+2],SMILES,ACDLabs,10.04,185169,34282,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,185169,34282,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185169,34282,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,185290,34288,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,185290,34288,CD
[Cd++],SMILES,CACTVS,3.341,185290,34288,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,185290,34288,CD
[Cd+2],SMILES,ACDLabs,10.04,185290,34288,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,185290,34288,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185290,34288,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,185317,34289,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,185317,34289,CD
[Cd++],SMILES,CACTVS,3.341,185317,34289,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,185317,34289,CD
[Cd+2],SMILES,ACDLabs,10.04,185317,34289,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,185317,34289,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185317,34289,CD
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,185347,34290,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,185347,34290,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,185347,34290,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,185347,34290,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,185347,34290,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,185347,34290,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185347,34290,ATP
InChI=1S/Mg/q+2,InChI,InChI,1.03,185348,34290,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,185348,34290,MG
[Mg++],SMILES,CACTVS,3.341,185348,34290,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,185348,34290,MG
[Mg+2],SMILES,ACDLabs,10.04,185348,34290,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,185348,34290,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185348,34290,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,185432,34293,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,185432,34293,ZN
[Zn++],SMILES,CACTVS,3.341,185432,34293,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,185432,34293,ZN
[Zn+2],SMILES,ACDLabs,10.04,185432,34293,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,185432,34293,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185432,34293,ZN
CC=O,SMILES,CACTVS,3.341,185472,34295,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,185472,34295,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,185472,34295,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185472,34295,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,185472,34295,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,185472,34295,ACE
O=CC,SMILES,ACDLabs,10.04,185472,34295,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185473,34295,NH2
N,SMILES,ACDLabs,10.04,185473,34295,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185473,34295,NH2
[NH2],SMILES,CACTVS,3.341,185473,34295,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185473,34295,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185473,34295,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185473,34295,NH2
CC(C)n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCCN(C)C)C,SMILES,OpenEye OEToolkits,2.0.6,185496,34296,FGW
CC(C)n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCCN(C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185496,34296,FGW
CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCCN(C)C,SMILES,CACTVS,3.385,185496,34296,FGW
CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCCN(C)C,SMILES_CANONICAL,CACTVS,3.385,185496,34296,FGW
GJZDNWOYNBZDEA-UHFFFAOYSA-N,InChIKey,InChI,1.03,185496,34296,FGW
"InChI=1S/C60H75N21O10/c1-35(2)81-21-19-62-51(81)59(90)69-40-26-46(78(9)32-40)57(88)67-38-24-44(76(7)30-38)55(86)65-36-22-42(74(5)28-36)53(84)63-16-12-14-50(83)71-48-34-80(11)52(72-48)60(91)70-41-27-47(79(10)33-41)58(89)68-39-25-45(77(8)31-39)56(87)66-37-23-43(75(6)29-37)54(85)64-18-15-49(82)61-17-13-20-73(3)4/h19,21-35H,12-18,20H2,1-11H3,(H,61,82)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,83)",InChI,InChI,1.03,185496,34296,FGW
CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,185497,34296,PA9
CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185497,34296,PA9
CC(=O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,185497,34296,PA9
CC(=O)N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,185497,34296,PA9
"InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1",InChI,InChI,1.03,185497,34296,PA9
KUGZSRGMHASJIM-ZETCQYMHSA-N,InChIKey,InChI,1.03,185497,34296,PA9
O=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O,SMILES,ACDLabs,10.04,185497,34296,PA9
CCCCCCCCN,SMILES,CACTVS,3.385,185634,34303,FKZ
CCCCCCCCN,SMILES,OpenEye OEToolkits,2.0.6,185634,34303,FKZ
CCCCCCCCN,SMILES_CANONICAL,CACTVS,3.385,185634,34303,FKZ
CCCCCCCCN,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185634,34303,FKZ
IOQPZZOEVPZRBK-UHFFFAOYSA-N,InChIKey,InChI,1.03,185634,34303,FKZ
"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",InChI,InChI,1.03,185634,34303,FKZ
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185635,34303,NH2
N,SMILES,ACDLabs,10.04,185635,34303,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185635,34303,NH2
[NH2],SMILES,CACTVS,3.341,185635,34303,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185635,34303,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185635,34303,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185635,34303,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185675,34305,NH2
N,SMILES,ACDLabs,10.04,185675,34305,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185675,34305,NH2
[NH2],SMILES,CACTVS,3.341,185675,34305,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185675,34305,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185675,34305,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185675,34305,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185692,34306,NH2
N,SMILES,ACDLabs,10.04,185692,34306,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185692,34306,NH2
[NH2],SMILES,CACTVS,3.341,185692,34306,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185692,34306,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185692,34306,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185692,34306,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,185735,34308,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,185735,34308,ZN
[Zn++],SMILES,CACTVS,3.341,185735,34308,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,185735,34308,ZN
[Zn+2],SMILES,ACDLabs,10.04,185735,34308,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,185735,34308,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185735,34308,ZN
InChI=1S/H2O/h1H2,InChI,InChI,1.03,185736,34308,HOH
O,SMILES,ACDLabs,10.04,185736,34308,HOH
O,SMILES,CACTVS,3.341,185736,34308,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,185736,34308,HOH
O,SMILES_CANONICAL,CACTVS,3.341,185736,34308,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185736,34308,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,185736,34308,HOH
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,185776,34311,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185776,34311,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,185776,34311,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,185776,34311,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,185776,34311,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,185776,34311,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,185776,34311,PSU
CN1CCN(CC1)C2=CN3C(=O)C=C(N=C3C=C2)c4cn5cc(C)nc5c(F)c4,SMILES,CACTVS,3.385,185797,34312,GDZ
CN1CCN(CC1)C2=CN3C(=O)C=C(N=C3C=C2)c4cn5cc(C)nc5c(F)c4,SMILES_CANONICAL,CACTVS,3.385,185797,34312,GDZ
Cc1cn2cc(cc(c2n1)F)C3=CC(=O)N4C=C(C=CC4=N3)N5CCN(CC5)C,SMILES,OpenEye OEToolkits,2.0.6,185797,34312,GDZ
Cc1cn2cc(cc(c2n1)F)C3=CC(=O)N4C=C(C=CC4=N3)N5CCN(CC5)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,185797,34312,GDZ
"InChI=1S/C21H21FN6O/c1-14-11-27-12-15(9-17(22)21(27)23-14)18-10-20(29)28-13-16(3-4-19(28)24-18)26-7-5-25(2)6-8-26/h3-4,9-13H,5-8H2,1-2H3",InChI,InChI,1.03,185797,34312,GDZ
OCIABPGRNCLBEI-UHFFFAOYSA-N,InChIKey,InChI,1.03,185797,34312,GDZ
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,185798,34312,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185798,34312,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,185798,34312,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,185798,34312,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,185798,34312,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,185798,34312,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,185798,34312,PSU
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185834,34314,NH2
N,SMILES,ACDLabs,10.04,185834,34314,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185834,34314,NH2
[NH2],SMILES,CACTVS,3.341,185834,34314,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185834,34314,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185834,34314,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185834,34314,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185851,34315,NH2
N,SMILES,ACDLabs,10.04,185851,34315,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185851,34315,NH2
[NH2],SMILES,CACTVS,3.341,185851,34315,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185851,34315,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185851,34315,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185851,34315,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185868,34316,NH2
N,SMILES,ACDLabs,10.04,185868,34316,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185868,34316,NH2
[NH2],SMILES,CACTVS,3.341,185868,34316,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185868,34316,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185868,34316,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185868,34316,NH2
CNC(Cc1c[nH]c2c1cccc2)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,185907,34319,E9M
CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,185907,34319,E9M
CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,185907,34319,E9M
CN[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.385,185907,34319,E9M
CZCIKBSVHDNIDH-NSHDSACASA-N,InChIKey,InChI,1.03,185907,34319,E9M
"InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1",InChI,InChI,1.03,185907,34319,E9M
N(C)C(Cc1cnc2c1cccc2)C(=O)O,SMILES,ACDLabs,12.01,185907,34319,E9M
CC=O,SMILES,CACTVS,3.341,185924,34320,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,185924,34320,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,185924,34320,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185924,34320,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,185924,34320,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,185924,34320,ACE
O=CC,SMILES,ACDLabs,10.04,185924,34320,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,185925,34320,NH2
N,SMILES,ACDLabs,10.04,185925,34320,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,185925,34320,NH2
[NH2],SMILES,CACTVS,3.341,185925,34320,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,185925,34320,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,185925,34320,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185925,34320,NH2
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,185985,34323,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,185985,34323,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,185985,34323,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,185985,34323,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,185985,34323,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,185985,34323,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,185985,34323,PSU
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,186006,34324,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186006,34324,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,186006,34324,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,186006,34324,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,186006,34324,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,186006,34324,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,186006,34324,PSU
C1C(C(OC1N2C=CN3C2=NC(=NC3=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,186064,34328,DP
C1[C@@H]([C@H](O[C@H]1N2C=CN3C2=NC(=NC3=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,186064,34328,DP
DRTOAYSVOYBQME-RRKCRQDMSA-N,InChIKey,InChI,1.03,186064,34328,DP
"InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H2,11,13,17)(H2,18,19,20)/t5-,6+,7+/m0/s1",InChI,InChI,1.03,186064,34328,DP
NC1=NC(=O)N2C=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=N1,SMILES_CANONICAL,CACTVS,3.385,186064,34328,DP
NC1=NC(=O)N2C=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=N1,SMILES,CACTVS,3.385,186064,34328,DP
C1C(C(OC1C2=CC(=C(NC2=O)N)[N+](=O)[O-])COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,2.0.6,186065,34328,DZ
C1[C@@H]([C@H](O[C@H]1C2=CC(=C(NC2=O)N)[N+](=O)[O-])COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,186065,34328,DZ
IUUXEDXPTYNSEU-XLPZGREQSA-N,InChIKey,InChI,1.03,186065,34328,DZ
"InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,186065,34328,DZ
NC1=C(C=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.385,186065,34328,DZ
NC1=C(C=C([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O,SMILES,CACTVS,3.385,186065,34328,DZ
InChI=1S/Zn/q+2,InChI,InChI,1.03,186116,34330,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,186116,34330,ZN
[Zn++],SMILES,CACTVS,3.341,186116,34330,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,186116,34330,ZN
[Zn+2],SMILES,ACDLabs,10.04,186116,34330,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,186116,34330,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186116,34330,ZN
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,186137,34331,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,186137,34331,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186137,34331,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,186137,34331,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,186137,34331,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,186137,34331,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,186137,34331,8OG
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,186154,34332,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,186154,34332,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186154,34332,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,186154,34332,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,186154,34332,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,186154,34332,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,186154,34332,8OG
CC=O,SMILES,CACTVS,3.341,186251,34337,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,186251,34337,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,186251,34337,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186251,34337,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,186251,34337,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,186251,34337,ACE
O=CC,SMILES,ACDLabs,10.04,186251,34337,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,186252,34337,NH2
N,SMILES,ACDLabs,10.04,186252,34337,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,186252,34337,NH2
[NH2],SMILES,CACTVS,3.341,186252,34337,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,186252,34337,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,186252,34337,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186252,34337,NH2
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,186285,34339,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,186285,34339,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,186285,34339,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,186285,34339,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,186285,34339,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,186285,34339,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,186285,34339,ABA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,186286,34339,NH2
N,SMILES,ACDLabs,10.04,186286,34339,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,186286,34339,NH2
[NH2],SMILES,CACTVS,3.341,186286,34339,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,186286,34339,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,186286,34339,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186286,34339,NH2
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186287,34339,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186287,34339,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186287,34339,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,186287,34339,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,186287,34339,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,186287,34339,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,186287,34339,NLE
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,186394,34345,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186394,34345,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,186394,34345,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,186394,34345,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,186394,34345,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,186394,34345,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,186394,34345,AAR
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,186411,34346,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186411,34346,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,186411,34346,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,186411,34346,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,186411,34346,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,186411,34346,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,186411,34346,AAR
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,186412,34346,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186412,34346,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,186412,34346,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,186412,34346,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,186412,34346,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,186412,34346,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,186412,34346,PCA
BZKPWHYZMXOIDC-UHFFFAOYSA-N,InChIKey,InChI,1.03,186431,34347,AZM
CC(=O)Nc1nnc(s1)S(=O)(=O)N,SMILES,OpenEye OEToolkits,1.5.0,186431,34347,AZM
CC(=O)Nc1nnc(s1)S(=O)(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186431,34347,AZM
CC(=O)Nc1sc(nn1)[S](N)(=O)=O,SMILES,CACTVS,3.341,186431,34347,AZM
CC(=O)Nc1sc(nn1)[S](N)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,186431,34347,AZM
"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",InChI,InChI,1.03,186431,34347,AZM
O=S(=O)(c1nnc(s1)NC(=O)C)N,SMILES,ACDLabs,10.04,186431,34347,AZM
InChI=1S/Zn/q+2,InChI,InChI,1.03,186432,34347,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,186432,34347,ZN
[Zn++],SMILES,CACTVS,3.341,186432,34347,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,186432,34347,ZN
[Zn+2],SMILES,ACDLabs,10.04,186432,34347,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,186432,34347,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186432,34347,ZN
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,186481,3435,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186481,3435,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186481,3435,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,186481,3435,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,186481,3435,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,186481,3435,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,186481,3435,AYA
DRAAGOQDTFFLRI-VWLOTQADSA-N,InChIKey,InChI,1.03,186553,34353,J32
"InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1",InChI,InChI,1.03,186553,34353,J32
OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.385,186553,34353,J32
OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O,SMILES,CACTVS,3.385,186553,34353,J32
c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COCC(CO)OP(=O)(O)O,SMILES,OpenEye OEToolkits,2.0.6,186553,34353,J32
c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,186553,34353,J32
InChI=1S/Zn/q+2,InChI,InChI,1.03,186591,34355,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,186591,34355,ZN
[Zn++],SMILES,CACTVS,3.341,186591,34355,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,186591,34355,ZN
[Zn+2],SMILES,ACDLabs,10.04,186591,34355,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,186591,34355,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186591,34355,ZN
InChI=1S/Cd/q+2,InChI,InChI,1.03,186615,34356,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,186615,34356,CD
[Cd++],SMILES,CACTVS,3.341,186615,34356,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,186615,34356,CD
[Cd+2],SMILES,ACDLabs,10.04,186615,34356,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,186615,34356,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186615,34356,CD
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,186691,3436,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186691,3436,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186691,3436,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,186691,3436,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,186691,3436,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,186691,3436,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,186691,3436,AYA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186706,34360,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186706,34360,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186706,34360,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,186706,34360,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186706,34360,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,186706,34360,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,186706,34360,DAL
C(C(C(=O)O)N)S,SMILES,OpenEye OEToolkits,1.5.0,186763,34363,DCY
C([C@H](C(=O)O)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186763,34363,DCY
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186763,34363,DCY
N[C@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186763,34363,DCY
N[CH](CS)C(O)=O,SMILES,CACTVS,3.341,186763,34363,DCY
O=C(O)C(N)CS,SMILES,ACDLabs,10.04,186763,34363,DCY
XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,InChI,1.03,186763,34363,DCY
C1C(CNC1C(=O)O)[NH3+],SMILES,OpenEye OEToolkits,2.0.7,186799,34366,JKH
C1[C@@H](CN[C@@H]1C(=O)O)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,186799,34366,JKH
"InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/p+1/t3-,4-/m0/s1",InChI,InChI,1.03,186799,34366,JKH
SHINASQYHDCLEU-IMJSIDKUSA-O,InChIKey,InChI,1.03,186799,34366,JKH
[NH3+][C@@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,186799,34366,JKH
[NH3+][CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.385,186799,34366,JKH
InChI=1/H3N/h1H3,InChI,InChI,1.02b,186800,34366,NH2
N,SMILES,ACDLabs,10.04,186800,34366,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,186800,34366,NH2
[NH2],SMILES,CACTVS,3.341,186800,34366,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,186800,34366,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,186800,34366,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186800,34366,NH2
C1CCC(CC1)C2CC(NC2)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,186818,34367,PH6
C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,186818,34367,PH6
"InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1",InChI,InChI,1.03,186818,34367,PH6
O=C(O)C2NCC(C1CCCCC1)C2,SMILES,ACDLabs,12.01,186818,34367,PH6
OC(=O)[C@@H]1C[C@H](CN1)C2CCCCC2,SMILES_CANONICAL,CACTVS,3.385,186818,34367,PH6
OC(=O)[CH]1C[CH](CN1)C2CCCCC2,SMILES,CACTVS,3.385,186818,34367,PH6
XRZWVSXEDRYQGC-ZJUUUORDSA-N,InChIKey,InChI,1.03,186818,34367,PH6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,186819,34367,NH2
N,SMILES,ACDLabs,10.04,186819,34367,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,186819,34367,NH2
[NH2],SMILES,CACTVS,3.341,186819,34367,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,186819,34367,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,186819,34367,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186819,34367,NH2
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186838,34369,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186838,34369,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186838,34369,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,186838,34369,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186838,34369,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,186838,34369,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,186838,34369,DAL
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,186855,3437,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186855,3437,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186855,3437,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,186855,3437,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,186855,3437,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,186855,3437,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,186855,3437,AYA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,186870,34370,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,186870,34370,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,186870,34370,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,186870,34370,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,186870,34370,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,186870,34370,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,186870,34370,DBB
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186887,34371,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186887,34371,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186887,34371,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,186887,34371,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186887,34371,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,186887,34371,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,186887,34371,DAL
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186904,34372,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186904,34372,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186904,34372,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,186904,34372,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186904,34372,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,186904,34372,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,186904,34372,DAL
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186905,34372,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186905,34372,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,186905,34372,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,186905,34372,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186905,34372,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,186905,34372,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,186905,34372,DHA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186922,34373,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186922,34373,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186922,34373,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,186922,34373,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186922,34373,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,186922,34373,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,186922,34373,DAL
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186939,34374,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186939,34374,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186939,34374,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,186939,34374,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,186939,34374,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,186939,34374,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,186939,34374,DAL
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186940,34374,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,186940,34374,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186940,34374,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186940,34374,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,186940,34374,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,186940,34374,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,186940,34374,DBU
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,186941,34374,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,186941,34374,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,186941,34374,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,186941,34374,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,186941,34374,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,186941,34374,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,186941,34374,DHA
C1CC2CCC1[NH2+][Pt]([NH2+]2)(Cl)Cl,SMILES,OpenEye OEToolkits,2.0.7,186976,34378,LN8
C1CC2CCC1[NH2+][Pt]([NH2+]2)(Cl)Cl,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,186976,34378,LN8
CPGREGRXVKABHL-UOXVPMNTSA-L,InChIKey,InChI,1.03,186976,34378,LN8
"InChI=1S/C6H14N2.2ClH.Pt/c7-5-1-2-6(8)4-3-5;;;/h5-6H,1-4,7-8H2;2*1H;/q;;;+4/p-2/t5-,6+;;;",InChI,InChI,1.03,186976,34378,LN8
NC1CCC(N)CC1.Cl[Pt]Cl,SMILES,CACTVS,3.385,186976,34378,LN8
NC1CCC(N)CC1.Cl[Pt]Cl,SMILES_CANONICAL,CACTVS,3.385,186976,34378,LN8
"InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2",InChI,InChI,1.03,186996,34379,JPT
OCC1=CC(=O)C(=C(Cc2cscc2)O1)O,SMILES,CACTVS,3.385,186996,34379,JPT
OCC1=CC(=O)C(=C(Cc2cscc2)O1)O,SMILES_CANONICAL,CACTVS,3.385,186996,34379,JPT
ULVBQNJLQXBOPK-UHFFFAOYSA-N,InChIKey,InChI,1.03,186996,34379,JPT
c1cscc1CC2=C(C(=O)C=C(O2)CO)O,SMILES,OpenEye OEToolkits,2.0.7,186996,34379,JPT
c1cscc1CC2=C(C(=O)C=C(O2)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,186996,34379,JPT
C(CS)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,187017,34380,HCS
C(CS)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187017,34380,HCS
FFFHZYDWPBMWHY-VKHMYHEASA-N,InChIKey,InChI,1.03,187017,34380,HCS
"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,187017,34380,HCS
N[C@@H](CCS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,187017,34380,HCS
N[CH](CCS)C(O)=O,SMILES,CACTVS,3.341,187017,34380,HCS
O=C(O)C(N)CCS,SMILES,ACDLabs,10.04,187017,34380,HCS
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,187071,34384,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,187071,34384,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,187071,34384,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,187071,34384,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,187071,34384,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,187071,34384,PTR
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,188221,34444,GFL
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187071,34384,PTR
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,187111,34387,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,187111,34387,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,187111,34387,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,187111,34387,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,187111,34387,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,187111,34387,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,187111,34387,ABA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,187129,34388,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,187129,34388,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,187129,34388,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,187129,34388,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,187129,34388,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,187129,34388,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,187129,34388,ABA
C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,187146,34389,BGM
C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187146,34389,BGM
"InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,187146,34389,BGM
KUFMHNJQBUZBPA-VPENINKCSA-N,InChIKey,InChI,1.03,187146,34389,BGM
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,187146,34389,BGM
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES,CACTVS,3.341,187146,34389,BGM
O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,187146,34389,BGM
C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,187165,34390,BGM
C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187165,34390,BGM
"InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,187165,34390,BGM
KUFMHNJQBUZBPA-VPENINKCSA-N,InChIKey,InChI,1.03,187165,34390,BGM
NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,187165,34390,BGM
NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1,SMILES,CACTVS,3.341,187165,34390,BGM
O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,187165,34390,BGM
CC=O,SMILES,CACTVS,3.341,187184,34391,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,187184,34391,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,187184,34391,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187184,34391,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,187184,34391,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,187184,34391,ACE
O=CC,SMILES,ACDLabs,10.04,187184,34391,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,187185,34391,NH2
N,SMILES,ACDLabs,10.04,187185,34391,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,187185,34391,NH2
[NH2],SMILES,CACTVS,3.341,187185,34391,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,187185,34391,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,187185,34391,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187185,34391,NH2
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,187263,34395,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,187263,34395,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187263,34395,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,187263,34395,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,187263,34395,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,187263,34395,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,187263,34395,TPO
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,SMILES,OpenEye OEToolkits,1.5.0,187310,34397,DCZ
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187310,34397,DCZ
CKTSBUTUHBMZGZ-SHYZEUOFSA-N,InChIKey,InChI,1.03,187310,34397,DCZ
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,187310,34397,DCZ
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2,SMILES_CANONICAL,CACTVS,3.341,187310,34397,DCZ
NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2,SMILES,CACTVS,3.341,187310,34397,DCZ
O=C1N=C(N)C=CN1C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,187310,34397,DCZ
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C,SMILES_CANONICAL,CACTVS,3.385,187311,34397,K4Z
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C,SMILES,CACTVS,3.385,187311,34397,K4Z
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+],SMILES,OpenEye OEToolkits,2.0.7,187311,34397,K4Z
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,187311,34397,K4Z
"InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1",InChI,InChI,1.03,187311,34397,K4Z
ZZDDBKPURCHKIT-LDLOPFEMSA-P,InChIKey,InChI,1.03,187311,34397,K4Z
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,SMILES,OpenEye OEToolkits,1.7.6,187382,34400,BTN
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,187382,34400,BTN
"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",InChI,InChI,1.03,187382,34400,BTN
O=C1NC2C(SCC2N1)CCCCC(=O)O,SMILES,ACDLabs,12.01,187382,34400,BTN
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,SMILES_CANONICAL,CACTVS,3.385,187382,34400,BTN
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12,SMILES,CACTVS,3.385,187382,34400,BTN
YBJHBAHKTGYVGT-ZKWXMUAHSA-N,InChIKey,InChI,1.03,187382,34400,BTN
C(CCN)CC(=O)O,SMILES,OpenEye OEToolkits,2.0.7,187383,34400,KFB
C(CCN)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,187383,34400,KFB
"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",InChI,InChI,1.03,187383,34400,KFB
JJMDCOVWQOJGCB-UHFFFAOYSA-N,InChIKey,InChI,1.03,187383,34400,KFB
NCCCCC(O)=O,SMILES,CACTVS,3.385,187383,34400,KFB
NCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.385,187383,34400,KFB
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,187441,34403,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,187441,34403,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,187441,34403,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,187441,34403,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,187441,34403,GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,187441,34403,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,187441,34403,GF2
InChI=1S/Zn/q+2,InChI,InChI,1.03,187539,34409,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,187539,34409,ZN
[Zn++],SMILES,CACTVS,3.341,187539,34409,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,187539,34409,ZN
[Zn+2],SMILES,ACDLabs,10.04,187539,34409,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,187539,34409,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187539,34409,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,187841,34424,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,187841,34424,CA
[Ca++],SMILES,CACTVS,3.341,187841,34424,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,187841,34424,CA
[Ca+2],SMILES,ACDLabs,10.04,187841,34424,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,187841,34424,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187841,34424,CA
"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,187921,34428,ADN
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,187921,34428,ADN
Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O,SMILES,CACTVS,3.341,187921,34428,ADN
OIRDTQYFTABQOQ-KQYNXXCUSA-N,InChIKey,InChI,1.03,187921,34428,ADN
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,187921,34428,ADN
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187921,34428,ADN
n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N,SMILES,ACDLabs,10.04,187921,34428,ADN
InChI=1S/K/q+1,InChI,InChI,1.03,187993,34431,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,187993,34431,K
[K+],SMILES,ACDLabs,10.04,187993,34431,K
[K+],SMILES,CACTVS,3.341,187993,34431,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,187993,34431,K
[K+],SMILES_CANONICAL,CACTVS,3.341,187993,34431,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,187993,34431,K
C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15,SMILES,CACTVS,3.385,188066,34435,LWQ
C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15,SMILES_CANONICAL,CACTVS,3.385,188066,34435,LWQ
C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C,SMILES,OpenEye OEToolkits,2.0.7,188066,34435,LWQ
C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,188066,34435,LWQ
"InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2",InChI,InChI,1.03,188066,34435,LWQ
KPOOEJJPTYXNTN-UHFFFAOYSA-P,InChIKey,InChI,1.03,188066,34435,LWQ
InChI=1S/K/q+1,InChI,InChI,1.03,188181,34441,K
NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,InChI,1.03,188181,34441,K
[K+],SMILES,ACDLabs,10.04,188181,34441,K
[K+],SMILES,CACTVS,3.341,188181,34441,K
[K+],SMILES,OpenEye OEToolkits,1.5.0,188181,34441,K
[K+],SMILES_CANONICAL,CACTVS,3.341,188181,34441,K
[K+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,188181,34441,K
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,188220,34444,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,188220,34444,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,188220,34444,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,188220,34444,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,188220,34444,GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,188220,34444,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,188220,34444,GF2
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,188221,34444,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,188221,34444,GFL
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,188221,34444,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,188221,34444,GFL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,188221,34444,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,188221,34444,GFL
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,188241,34445,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,188241,34445,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,188241,34445,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,188241,34445,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,188241,34445,GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,188241,34445,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,188241,34445,GF2
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1",InChI,InChI,1.03,188242,34445,GFL
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F,SMILES_CANONICAL,CACTVS,3.341,188242,34445,GFL
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.341,188242,34445,GFL
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O,SMILES,ACDLabs,10.04,188242,34445,GFL
ZTDPJNQLNRZPCT-AYQXTPAHSA-N,InChIKey,InChI,1.03,188242,34445,GFL
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,188242,34445,GFL
c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,188242,34445,GFL
InChI=1S/Zn/q+2,InChI,InChI,1.03,188462,34461,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,188462,34461,ZN
[Zn++],SMILES,CACTVS,3.341,188462,34461,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,188462,34461,ZN
[Zn+2],SMILES,ACDLabs,10.04,188462,34461,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,188462,34461,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,188462,34461,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,188924,34496,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,188924,34496,CA
[Ca++],SMILES,CACTVS,3.341,188924,34496,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,188924,34496,CA
[Ca+2],SMILES,ACDLabs,10.04,188924,34496,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,188924,34496,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,188924,34496,CA
"InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1",InChI,InChI,1.03,188996,34499,GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F,SMILES_CANONICAL,CACTVS,3.370,188996,34499,GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F,SMILES,CACTVS,3.370,188996,34499,GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O,SMILES,ACDLabs,12.01,188996,34499,GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N,InChIKey,InChI,1.03,188996,34499,GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,188996,34499,GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,188996,34499,GF2
FZGXOAHULCKQGE-HLJYALQUSA-N,InChIKey,InChI,1.03,188997,34499,LCG
"InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1",InChI,InChI,1.03,188997,34499,LCG
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,188997,34499,LCG
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,188997,34499,LCG
O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N,SMILES,ACDLabs,10.04,188997,34499,LCG
c1nc2c(n1C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,188997,34499,LCG
c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,188997,34499,LCG
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,189017,345,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189017,345,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,189017,345,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,189017,345,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,189017,345,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,189017,345,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,189017,345,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,189018,345,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189018,345,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189018,345,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,189018,345,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,189018,345,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,189018,345,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,189018,345,M3L
FZGXOAHULCKQGE-HLJYALQUSA-N,InChIKey,InChI,1.03,189058,34502,LCG
"InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1",InChI,InChI,1.03,189058,34502,LCG
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,189058,34502,LCG
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,189058,34502,LCG
O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N,SMILES,ACDLabs,10.04,189058,34502,LCG
c1nc2c(n1C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,189058,34502,LCG
c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189058,34502,LCG
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,189177,346,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189177,346,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,189177,346,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,189177,346,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,189177,346,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,189177,346,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,189177,346,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,189178,346,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189178,346,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189178,346,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,189178,346,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,189178,346,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,189178,346,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,189178,346,M3L
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,189205,3471,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189205,3471,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189205,3471,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,189205,3471,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,189205,3471,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,189205,3471,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,189205,3471,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,189219,3472,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189219,3472,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189219,3472,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,189219,3472,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,189219,3472,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,189219,3472,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,189219,3472,AYA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,189413,36,NH2
N,SMILES,ACDLabs,10.04,189413,36,NH2
[NH2],SMILES,CACTVS,3.341,189413,36,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,189413,36,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,189413,36,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189413,36,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,189413,36,NH2
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,189440,36000,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189440,36000,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189440,36000,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,189440,36000,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,189440,36000,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,189440,36000,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,189440,36000,ALY
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,189488,36005,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,189488,36005,CA
[Ca++],SMILES,CACTVS,3.341,189488,36005,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,189488,36005,CA
[Ca+2],SMILES,ACDLabs,10.04,189488,36005,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,189488,36005,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189488,36005,CA
HKCRVXUAKWXBLE-UHFFFAOYSA-N,InChIKey,InChI,1.03,189489,36005,TB
InChI=1S/Tb/q+3,InChI,InChI,1.03,189489,36005,TB
[Tb+3],SMILES,ACDLabs,10.04,189489,36005,TB
[Tb+3],SMILES,CACTVS,3.341,189489,36005,TB
[Tb+3],SMILES,OpenEye OEToolkits,1.5.0,189489,36005,TB
[Tb+3],SMILES_CANONICAL,CACTVS,3.341,189489,36005,TB
[Tb+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189489,36005,TB
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,189509,36006,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189509,36006,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189509,36006,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,189509,36006,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,189509,36006,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,189509,36006,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,189509,36006,ALY
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,189533,36007,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189533,36007,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189533,36007,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,189533,36007,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,189533,36007,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,189533,36007,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,189533,36007,ALY
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,189557,36008,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189557,36008,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189557,36008,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,189557,36008,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,189557,36008,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,189557,36008,ALY
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,189557,36008,ALY
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,189581,36009,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189581,36009,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,189581,36009,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,189581,36009,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,189581,36009,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,189581,36009,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,189581,36009,DSN
FKNQFGJONOIPTF-UHFFFAOYSA-N,InChIKey,InChI,1.03,189749,36020,NA
InChI=1S/Na/q+1,InChI,InChI,1.03,189749,36020,NA
[Na+],SMILES,ACDLabs,10.04,189749,36020,NA
[Na+],SMILES,CACTVS,3.341,189749,36020,NA
[Na+],SMILES,OpenEye OEToolkits,1.5.0,189749,36020,NA
[Na+],SMILES_CANONICAL,CACTVS,3.341,189749,36020,NA
[Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189749,36020,NA
FKNQFGJONOIPTF-UHFFFAOYSA-N,InChIKey,InChI,1.03,189786,36022,NA
InChI=1S/Na/q+1,InChI,InChI,1.03,189786,36022,NA
[Na+],SMILES,ACDLabs,10.04,189786,36022,NA
[Na+],SMILES,CACTVS,3.341,189786,36022,NA
[Na+],SMILES,OpenEye OEToolkits,1.5.0,189786,36022,NA
[Na+],SMILES_CANONICAL,CACTVS,3.341,189786,36022,NA
[Na+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,189786,36022,NA
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,190077,36051,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190077,36051,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,190077,36051,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,190077,36051,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,190077,36051,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,190077,36051,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,190077,36051,MAN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,190098,36052,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190098,36052,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,190098,36052,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,190098,36052,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,190098,36052,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,190098,36052,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,190098,36052,MAN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,190119,36053,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190119,36053,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,190119,36053,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,190119,36053,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,190119,36053,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,190119,36053,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,190119,36053,MAN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,190140,36054,BGC
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,190140,36054,BGC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,190140,36054,BGC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,190140,36054,BGC
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,190140,36054,BGC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,190140,36054,BGC
WQZGKKKJIJFFOK-VFUOTHLCSA-N,InChIKey,InChI,1.03,190140,36054,BGC
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,190161,36055,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190161,36055,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,190161,36055,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,190161,36055,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,190161,36055,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,190161,36055,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,190161,36055,MAN
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,190182,36056,MAN
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190182,36056,MAN
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",InChI,InChI,1.03,190182,36056,MAN
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,190182,36056,MAN
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,190182,36056,MAN
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,190182,36056,MAN
WQZGKKKJIJFFOK-PQMKYFCFSA-N,InChIKey,InChI,1.03,190182,36056,MAN
InChI=1S/Zn/q+2,InChI,InChI,1.03,190294,36062,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,190294,36062,ZN
[Zn++],SMILES,CACTVS,3.341,190294,36062,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,190294,36062,ZN
[Zn+2],SMILES,ACDLabs,10.04,190294,36062,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,190294,36062,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190294,36062,ZN
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,190552,36081,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,190552,36081,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190552,36081,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,190552,36081,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,190552,36081,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,190552,36081,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,190552,36081,SEP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,190569,36082,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,190569,36082,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190569,36082,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,190569,36082,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,190569,36082,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,190569,36082,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,190569,36082,SEP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,190636,36086,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,190636,36086,CA
[Ca++],SMILES,CACTVS,3.341,190636,36086,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,190636,36086,CA
[Ca+2],SMILES,ACDLabs,10.04,190636,36086,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,190636,36086,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,190636,36086,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,191113,36143,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,191113,36143,ZN
[Zn++],SMILES,CACTVS,3.341,191113,36143,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,191113,36143,ZN
[Zn+2],SMILES,ACDLabs,10.04,191113,36143,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,191113,36143,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191113,36143,ZN
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,191229,36157,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,191229,36157,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191229,36157,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,191229,36157,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,191229,36157,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,191229,36157,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,191229,36157,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,191230,36157,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,191230,36157,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,191230,36157,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,191230,36157,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,191230,36157,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,191230,36157,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,191230,36157,DBB
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,191231,36157,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,191231,36157,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,191231,36157,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191231,36157,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,191231,36157,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,191231,36157,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,191231,36157,DBU
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,191246,36158,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,191246,36158,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191246,36158,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,191246,36158,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,191246,36158,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,191246,36158,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,191246,36158,DAL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,191247,36158,DBB
CC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,191247,36158,DBB
CC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,191247,36158,DBB
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,191247,36158,DBB
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",InChI,InChI,1.03,191247,36158,DBB
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,191247,36158,DBB
QWCKQJZIFLGMSD-GSVOUGTGSA-N,InChIKey,InChI,1.03,191247,36158,DBB
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,191248,36158,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,191248,36158,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,191248,36158,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191248,36158,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,191248,36158,DBU
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,191248,36158,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,191248,36158,DBU
HWOQXVGDGHJZJY-UHFFFAOYSA-N,InChIKey,InChI,1.03,191264,36159,9F0
"InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30;3*5-1-3-7-4-2-6;;;/h1-24H;3*7H,1-6H2;;;/q;;;;3*+4",InChI,InChI,1.03,191264,36159,9F0
NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6,SMILES,CACTVS,3.385,191264,36159,9F0
NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6,SMILES_CANONICAL,CACTVS,3.385,191264,36159,9F0
c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2,SMILES,OpenEye OEToolkits,2.0.6,191264,36159,9F0
c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,191264,36159,9F0
HWOQXVGDGHJZJY-UHFFFAOYSA-N,InChIKey,InChI,1.03,191287,36160,9F0
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,192048,369,HEC
"InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30;3*5-1-3-7-4-2-6;;;/h1-24H;3*7H,1-6H2;;;/q;;;;3*+4",InChI,InChI,1.03,191287,36160,9F0
NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6,SMILES,CACTVS,3.385,191287,36160,9F0
NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6,SMILES_CANONICAL,CACTVS,3.385,191287,36160,9F0
c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2,SMILES,OpenEye OEToolkits,2.0.6,191287,36160,9F0
c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,191287,36160,9F0
COc1cc(C)cc2C(=O)C=CNc12,SMILES,CACTVS,3.385,191346,36163,MQO
COc1cc(C)cc2C(=O)C=CNc12,SMILES_CANONICAL,CACTVS,3.385,191346,36163,MQO
COc1cc(C)cc2C(C=CNc12)=O,SMILES,ACDLabs,12.01,191346,36163,MQO
Cc1cc2c(c(c1)OC)NC=CC2=O,SMILES,OpenEye OEToolkits,2.0.6,191346,36163,MQO
Cc1cc2c(c(c1)OC)NC=CC2=O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,191346,36163,MQO
GGLHKVAEYHPPGB-UHFFFAOYSA-N,InChIKey,InChI,1.03,191346,36163,MQO
"InChI=1S/C11H11NO2/c1-7-5-8-9(13)3-4-12-11(8)10(6-7)14-2/h3-6H,1-2H3,(H,12,13)",InChI,InChI,1.03,191346,36163,MQO
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,191390,36166,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,191390,36166,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,191390,36166,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,191390,36166,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,191390,36166,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,191390,36166,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191390,36166,GNP
DBYOJRHWEJEBCL-CYBMUJFWSA-N,InChIKey,InChI,1.03,191391,36166,KBF
"InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1",InChI,InChI,1.03,191391,36166,KBF
Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3,SMILES_CANONICAL,CACTVS,3.385,191391,36166,KBF
Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3,SMILES,CACTVS,3.385,191391,36166,KBF
c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O,SMILES,OpenEye OEToolkits,2.0.6,191391,36166,KBF
c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,191391,36166,KBF
InChI=1S/Mg/q+2,InChI,InChI,1.03,191392,36166,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,191392,36166,MG
[Mg++],SMILES,CACTVS,3.341,191392,36166,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,191392,36166,MG
[Mg+2],SMILES,ACDLabs,10.04,191392,36166,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,191392,36166,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191392,36166,MG
CRWNZUBUBIULHB-BQYQJAHWSA-N,InChIKey,InChI,1.03,191481,36172,9F6
"InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+",InChI,InChI,1.03,191481,36172,9F6
Oc1ccccc1C(=O)/C=C/c2cccnc2,SMILES_CANONICAL,CACTVS,3.385,191481,36172,9F6
Oc1ccccc1C(=O)C=Cc2cccnc2,SMILES,CACTVS,3.385,191481,36172,9F6
Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2,SMILES,ACDLabs,12.01,191481,36172,9F6
c1ccc(c(c1)C(=O)/C=C/c2cccnc2)O,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,191481,36172,9F6
c1ccc(c(c1)C(=O)C=Cc2cccnc2)O,SMILES,OpenEye OEToolkits,2.0.6,191481,36172,9F6
InChI=1/H3N/h1H3,InChI,InChI,1.02b,191555,36177,NH2
N,SMILES,ACDLabs,10.04,191555,36177,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,191555,36177,NH2
[NH2],SMILES,CACTVS,3.341,191555,36177,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,191555,36177,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,191555,36177,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,191555,36177,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,192033,367,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192033,367,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,192033,367,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,192033,367,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,192033,367,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,192033,367,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,192033,367,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,192048,369,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192048,369,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,192048,369,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,192048,369,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,192048,369,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,192048,369,HEC
CC=O,SMILES,OpenEye OEToolkits,1.5.0,192207,39,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,192207,39,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192207,39,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,192207,39,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,192207,39,ACE
O=CC,SMILES,ACDLabs,10.04,192207,39,ACE
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,192221,390,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192221,390,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,192221,390,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,192221,390,SAC
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,192221,390,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,192221,390,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,192221,390,SAC
[Cu+],SMILES,ACDLabs,10.04,192430,4019,CU1
[Cu+],SMILES,CACTVS,3.341,192430,4019,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,192430,4019,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,192430,4019,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192430,4019,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,192430,4019,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,192430,4019,CU1
InChI=1S/Zn/q+2,InChI,InChI,1.03,192503,4024,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,192503,4024,ZN
[Zn++],SMILES,CACTVS,3.341,192503,4024,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,192503,4024,ZN
[Zn+2],SMILES,ACDLabs,10.04,192503,4024,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,192503,4024,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192503,4024,ZN
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,192520,4027,TMP
CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,192520,4027,TMP
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,192520,4027,TMP
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192520,4027,TMP
GYOZYWVXFNDGLU-XLPZGREQSA-N,InChIKey,InChI,1.03,192520,4027,TMP
"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,192520,4027,TMP
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,192520,4027,TMP
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,192521,4027,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,192521,4027,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192521,4027,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,192521,4027,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,192521,4027,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,192521,4027,NDP
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,192572,4030,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192572,4030,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,192572,4030,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,192572,4030,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,192572,4030,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,192572,4030,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,192572,4030,MYR
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,192689,4038,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,192689,4038,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,192689,4038,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,192689,4038,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,192689,4038,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,192689,4038,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,192689,4038,HEM
[C-]#[O+],SMILES,CACTVS,3.341,192690,4038,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,192690,4038,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,192690,4038,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192690,4038,CMO
InChI=1S/CO/c1-2,InChI,InChI,1.03,192690,4038,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,192690,4038,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,192690,4038,CMO
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,192733,4041,CA
[Ca++],SMILES,CACTVS,3.341,192733,4041,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,192733,4041,CA
[Ca+2],SMILES,ACDLabs,10.04,192733,4041,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,192733,4041,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192733,4041,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,192733,4041,CA
InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4,InChI,InChI,1.02b,192748,4042,SF4
LJBDFODJNLIPKO-VKOJMFJBAC,InChIKey,InChI,1.02b,192748,4042,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES,OpenEye OEToolkits,1.5.0,192748,4042,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192748,4042,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES,CACTVS,3.341,192748,4042,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES_CANONICAL,CACTVS,3.341,192748,4042,SF4
CC1C(C(C(C(O1)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,192850,4049,FCB
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192850,4049,FCB
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,192850,4049,FCB
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,192850,4049,FCB
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,192850,4049,FCB
OC1C(O)C(OC(O)C1O)C,SMILES,ACDLabs,10.04,192850,4049,FCB
SHZGCJCMOBCMKK-FPRJBGLDSA-N,InChIKey,InChI,1.03,192850,4049,FCB
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,192881,4050,FE2
[Fe++],SMILES,CACTVS,3.341,192881,4050,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,192881,4050,FE2
[Fe+2],SMILES,ACDLabs,10.04,192881,4050,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,192881,4050,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192881,4050,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,192881,4050,FE2
[Fe+3],SMILES,ACDLabs,10.04,192896,4051,FE
[Fe+3],SMILES,CACTVS,3.341,192896,4051,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,192896,4051,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,192896,4051,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192896,4051,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,192896,4051,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,192896,4051,FE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,192931,4053,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,192931,4053,CA
[Ca++],SMILES,CACTVS,3.341,192931,4053,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,192931,4053,CA
[Ca+2],SMILES,ACDLabs,10.04,192931,4053,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,192931,4053,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192931,4053,CA
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,192932,4053,THP
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192932,4053,THP
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,192932,4053,THP
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,192932,4053,THP
CSNCBOPUCJOHLS-XLPZGREQSA-N,InChIKey,InChI,1.03,192932,4053,THP
"InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,192932,4053,THP
O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,192932,4053,THP
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,SMILES,OpenEye OEToolkits,1.5.0,192982,4056,WW7
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,192982,4056,WW7
IDEHCMNLNCJQST-UHFFFAOYSA-N,InChIKey,InChI,1.03,192982,4056,WW7
"InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2",InChI,InChI,1.03,192982,4056,WW7
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES,CACTVS,3.341,192982,4056,WW7
NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12,SMILES_CANONICAL,CACTVS,3.341,192982,4056,WW7
O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN,SMILES,ACDLabs,10.04,192982,4056,WW7
Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193052,4061,PP9
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.5.0,193052,4061,PP9
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.341,193052,4061,PP9
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,193052,4061,PP9
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.03,193052,4061,PP9
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.03,193052,4061,PP9
O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C,SMILES,ACDLabs,10.04,193052,4061,PP9
[C-]#[O+],SMILES,CACTVS,3.341,193053,4061,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,193053,4061,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,193053,4061,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193053,4061,CMO
InChI=1S/CO/c1-2,InChI,InChI,1.03,193053,4061,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,193053,4061,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,193053,4061,CMO
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.341,193071,4062,PP9
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,193071,4062,PP9
Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193071,4062,PP9
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.5.0,193071,4062,PP9
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.03,193071,4062,PP9
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.03,193071,4062,PP9
O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C,SMILES,ACDLabs,10.04,193071,4062,PP9
InChI=1S/CO/c1-2,InChI,InChI,1.03,193072,4062,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,193072,4062,CMO
[C-]#[O+],SMILES,CACTVS,3.341,193072,4062,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,193072,4062,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,193072,4062,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193072,4062,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,193072,4062,CMO
[Fe+3],SMILES,ACDLabs,10.04,193131,4066,FE
[Fe+3],SMILES,CACTVS,3.341,193131,4066,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,193131,4066,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,193131,4066,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193131,4066,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,193131,4066,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,193131,4066,FE
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,193147,4067,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193147,4067,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,193147,4067,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,193147,4067,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,193147,4067,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,193147,4067,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,193147,4067,PCA
ASCFNMCAHFUBCO-UHFFFAOYSA-N,InChIKey,InChI,1.03,193204,407,PGA
C(C(=O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,193204,407,PGA
C(C(=O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193204,407,PGA
"InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",InChI,InChI,1.03,193204,407,PGA
OC(=O)CO[P](O)(O)=O,SMILES,CACTVS,3.341,193204,407,PGA
OC(=O)CO[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,193204,407,PGA
O=P(O)(O)OCC(=O)O,SMILES,ACDLabs,10.04,193204,407,PGA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,193205,407,NH2
N,SMILES,ACDLabs,10.04,193205,407,NH2
[NH2],SMILES,CACTVS,3.341,193205,407,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,193205,407,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,193205,407,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193205,407,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,193205,407,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,193235,4071,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193235,4071,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,193235,4071,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,193235,4071,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,193235,4071,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,193235,4071,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,193235,4071,PCA
InChI=1S/Fe/q+3,InChI,InChI,1.03,193267,4073,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,193267,4073,FE
[Fe+3],SMILES,ACDLabs,10.04,193267,4073,FE
[Fe+3],SMILES,CACTVS,3.341,193267,4073,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,193267,4073,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,193267,4073,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193267,4073,FE
[Fe+3],SMILES,ACDLabs,10.04,193291,4074,FE
[Fe+3],SMILES,CACTVS,3.341,193291,4074,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,193291,4074,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,193291,4074,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193291,4074,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,193291,4074,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,193291,4074,FE
c1c([nH]cn1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,193368,408,HIA
c1c([nH]cn1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193368,408,HIA
"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,193368,408,HIA
N[C@@H](Cc1[nH]cnc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,193368,408,HIA
N[CH](Cc1[nH]cnc1)C(N)=O,SMILES,CACTVS,3.341,193368,408,HIA
O=C(N)C(N)Cc1cncn1,SMILES,ACDLabs,10.04,193368,408,HIA
UMMQVDUMUMBTAV-YFKPBYRVSA-N,InChIKey,InChI,1.03,193368,408,HIA
InChI=1S/Mg/q+2,InChI,InChI,1.03,193432,4083,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,193432,4083,MG
[Mg++],SMILES,CACTVS,3.341,193432,4083,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,193432,4083,MG
[Mg+2],SMILES,ACDLabs,10.04,193432,4083,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,193432,4083,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193432,4083,MG
InChI=1/H3N/h1H3,InChI,InChI,1.02b,193511,4088,NH2
N,SMILES,ACDLabs,10.04,193511,4088,NH2
[NH2],SMILES,CACTVS,3.341,193511,4088,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,193511,4088,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,193511,4088,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193511,4088,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,193511,4088,NH2
InChI=1S/Ni/q+2,InChI,InChI,1.03,193526,4089,NI
[Ni++],SMILES,CACTVS,3.341,193526,4089,NI
[Ni++],SMILES_CANONICAL,CACTVS,3.341,193526,4089,NI
[Ni+2],SMILES,ACDLabs,10.04,193526,4089,NI
[Ni+2],SMILES,OpenEye OEToolkits,1.5.0,193526,4089,NI
[Ni+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193526,4089,NI
VEQPNABPJHWNSG-UHFFFAOYSA-N,InChIKey,InChI,1.03,193526,4089,NI
CC=O,SMILES,CACTVS,3.341,193675,4099,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,193675,4099,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,193675,4099,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193675,4099,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,193675,4099,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,193675,4099,ACE
O=CC,SMILES,ACDLabs,10.04,193675,4099,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,193676,4099,NH2
N,SMILES,ACDLabs,10.04,193676,4099,NH2
[NH2],SMILES,CACTVS,3.341,193676,4099,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,193676,4099,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,193676,4099,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193676,4099,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,193676,4099,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,193677,4099,CA
[Ca++],SMILES,CACTVS,3.341,193677,4099,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,193677,4099,CA
[Ca+2],SMILES,ACDLabs,10.04,193677,4099,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,193677,4099,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193677,4099,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,193677,4099,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,193745,4102,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,193745,4102,ZN
[Zn++],SMILES,CACTVS,3.341,193745,4102,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,193745,4102,ZN
[Zn+2],SMILES,ACDLabs,10.04,193745,4102,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,193745,4102,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193745,4102,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,193797,4105,CA
[Ca++],SMILES,CACTVS,3.341,193797,4105,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,193797,4105,CA
[Ca+2],SMILES,ACDLabs,10.04,193797,4105,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,193797,4105,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,193797,4105,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,193797,4105,CA
CC(=O)NC(CO)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,194185,4129,SAC
CC(=O)N[C@@H](CO)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194185,4129,SAC
CC(=O)N[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,194185,4129,SAC
CC(=O)N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,194185,4129,SAC
"InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1",InChI,InChI,1.03,194185,4129,SAC
JJIHLJJYMXLCOY-BYPYZUCNSA-N,InChIKey,InChI,1.03,194185,4129,SAC
O=C(O)C(NC(=O)C)CO,SMILES,ACDLabs,10.04,194185,4129,SAC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,194186,4129,CA
[Ca++],SMILES,CACTVS,3.341,194186,4129,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,194186,4129,CA
[Ca+2],SMILES,ACDLabs,10.04,194186,4129,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,194186,4129,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194186,4129,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,194186,4129,CA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,194218,4130,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194218,4130,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,194218,4130,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,194218,4130,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,194218,4130,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,194218,4130,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,194218,4130,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,194234,4131,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194234,4131,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,194234,4131,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,194234,4131,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,194234,4131,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,194234,4131,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,194234,4131,HEC
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,194332,4137,FE2
[Fe++],SMILES,CACTVS,3.341,194332,4137,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,194332,4137,FE2
[Fe+2],SMILES,ACDLabs,10.04,194332,4137,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,194332,4137,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194332,4137,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,194332,4137,FE2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,194349,4138,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194349,4138,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,194349,4138,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,194349,4138,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,194349,4138,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,194349,4138,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,194349,4138,PCA
CCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,194423,4142,PLM
CCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194423,4142,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,194423,4142,PLM
CCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,194423,4142,PLM
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",InChI,InChI,1.03,194423,4142,PLM
IPCSVZSSVZVIGE-UHFFFAOYSA-N,InChIKey,InChI,1.03,194423,4142,PLM
O=C(O)CCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,194423,4142,PLM
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,194486,4146,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194486,4146,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,194486,4146,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,194486,4146,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,194486,4146,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,194486,4146,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,194486,4146,FME
CKHJYUSOUQDYEN-UHFFFAOYSA-N,InChIKey,InChI,1.03,194531,4149,GA
[Ga+3],SMILES,ACDLabs,10.04,194531,4149,GA
[Ga+3],SMILES,CACTVS,3.341,194531,4149,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,194531,4149,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,194531,4149,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194531,4149,GA
InChI=1S/Ga/q+3,InChI,InChI,1.03,194531,4149,GA
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,194581,4151,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194581,4151,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,194581,4151,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,194581,4151,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,194581,4151,FME
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,194581,4151,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,194581,4151,FME
CCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,194613,4153,NVA
CCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194613,4153,NVA
CCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,194613,4153,NVA
CCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,194613,4153,NVA
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChI,InChI,1.03,194613,4153,NVA
O=C(O)C(N)CCC,SMILES,ACDLabs,10.04,194613,4153,NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,InChI,1.03,194613,4153,NVA
InChI=1S/Zn/q+2,InChI,InChI,1.03,194614,4153,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,194614,4153,ZN
[Zn++],SMILES,CACTVS,3.341,194614,4153,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,194614,4153,ZN
[Zn+2],SMILES,ACDLabs,10.04,194614,4153,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,194614,4153,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194614,4153,ZN
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,194634,4154,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,194634,4154,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,194634,4154,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,194634,4154,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,194634,4154,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,194634,4154,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194634,4154,FES
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,194651,4155,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194651,4155,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,194651,4155,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,194651,4155,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,194651,4155,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,194651,4155,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,194651,4155,PCA
C(CC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,194819,4164,SIN
C(CC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,194819,4164,SIN
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",InChI,InChI,1.03,194819,4164,SIN
KDYFGRWQOYBRFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,194819,4164,SIN
O=C(O)CCC(=O)O,SMILES,ACDLabs,12.01,194819,4164,SIN
OC(=O)CCC(O)=O,SMILES,CACTVS,3.370,194819,4164,SIN
OC(=O)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,194819,4164,SIN
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,194820,4164,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.0,194820,4164,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,194820,4164,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,194820,4164,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,194820,4164,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,194820,4164,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,194820,4164,ORN
C(C(C(=O)O)O)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,194821,4164,BHD
"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1",InChI,InChI,1.03,194821,4164,BHD
N[C@@H]([C@H](O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,194821,4164,BHD
N[CH]([CH](O)C(O)=O)C(O)=O,SMILES,CACTVS,3.370,194821,4164,BHD
O=C(O)C(O)C(C(=O)O)N,SMILES,ACDLabs,12.01,194821,4164,BHD
YYLQUHNPNCGKJQ-LWMBPPNESA-N,InChIKey,InChI,1.03,194821,4164,BHD
[C@H]([C@@H](C(=O)O)O)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,194821,4164,BHD
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,194822,4164,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194822,4164,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,194822,4164,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,194822,4164,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,194822,4164,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,194822,4164,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,194822,4164,DAB
C(CC(C(=O)O)N)CNO,SMILES,OpenEye OEToolkits,1.7.2,194823,4164,ONH
C(C[C@@H](C(=O)O)N)CNO,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,194823,4164,ONH
"InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,194823,4164,ONH
N[C@@H](CCCNO)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,194823,4164,ONH
N[CH](CCCNO)C(O)=O,SMILES,CACTVS,3.370,194823,4164,ONH
O=C(O)C(N)CCCNO,SMILES,ACDLabs,12.01,194823,4164,ONH
OZMJDTPATROLQC-BYPYZUCNSA-N,InChIKey,InChI,1.03,194823,4164,ONH
c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)NC(=O)N=C2N,SMILES,OpenEye OEToolkits,1.5.0,194951,4170,IGU
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7,SMILES_CANONICAL,CACTVS,3.341,194824,4164,CHR
CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7,SMILES,CACTVS,3.341,194824,4164,CHR
Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC,SMILES,OpenEye OEToolkits,1.5.0,194824,4164,CHR
Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194824,4164,CHR
"InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1",InChI,InChI,1.03,194824,4164,CHR
O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7,SMILES,ACDLabs,10.04,194824,4164,CHR
QZGIWPZCWHMVQL-UIYAJPBUSA-N,InChIKey,InChI,1.03,194824,4164,CHR
CKHJYUSOUQDYEN-UHFFFAOYSA-N,InChIKey,InChI,1.03,194825,4164,GA
InChI=1S/Ga/q+3,InChI,InChI,1.03,194825,4164,GA
[Ga+3],SMILES,ACDLabs,10.04,194825,4164,GA
[Ga+3],SMILES,CACTVS,3.341,194825,4164,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,194825,4164,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,194825,4164,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194825,4164,GA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,194863,4166,CA
[Ca++],SMILES,CACTVS,3.341,194863,4166,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,194863,4166,CA
[Ca+2],SMILES,ACDLabs,10.04,194863,4166,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,194863,4166,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194863,4166,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,194863,4166,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,194883,4167,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,194883,4167,CA
[Ca+2],SMILES,ACDLabs,10.04,194883,4167,CA
[Ca++],SMILES,CACTVS,3.341,194883,4167,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,194883,4167,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,194883,4167,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194883,4167,CA
C(CC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,194916,4169,SIN
C(CC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,194916,4169,SIN
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",InChI,InChI,1.03,194916,4169,SIN
KDYFGRWQOYBRFD-UHFFFAOYSA-N,InChIKey,InChI,1.03,194916,4169,SIN
O=C(O)CCC(=O)O,SMILES,ACDLabs,12.01,194916,4169,SIN
OC(=O)CCC(O)=O,SMILES,CACTVS,3.370,194916,4169,SIN
OC(=O)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,194916,4169,SIN
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,194917,4169,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.0,194917,4169,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,194917,4169,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,194917,4169,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,194917,4169,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,194917,4169,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,194917,4169,ORN
C(C(C(=O)O)O)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,194918,4169,BHD
"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1",InChI,InChI,1.03,194918,4169,BHD
N[C@@H]([C@H](O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,194918,4169,BHD
N[CH]([CH](O)C(O)=O)C(O)=O,SMILES,CACTVS,3.370,194918,4169,BHD
O=C(O)C(O)C(C(=O)O)N,SMILES,ACDLabs,12.01,194918,4169,BHD
YYLQUHNPNCGKJQ-LWMBPPNESA-N,InChIKey,InChI,1.03,194918,4169,BHD
[C@H]([C@@H](C(=O)O)O)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,194918,4169,BHD
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,194919,4169,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194919,4169,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,194919,4169,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,194919,4169,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,194919,4169,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,194919,4169,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,194919,4169,DAB
C(CC(C(=O)O)N)CNO,SMILES,OpenEye OEToolkits,1.7.2,194920,4169,ONH
C(C[C@@H](C(=O)O)N)CNO,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,194920,4169,ONH
"InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,194920,4169,ONH
N[C@@H](CCCNO)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,194920,4169,ONH
N[CH](CCCNO)C(O)=O,SMILES,CACTVS,3.370,194920,4169,ONH
O=C(O)C(N)CCCNO,SMILES,ACDLabs,12.01,194920,4169,ONH
OZMJDTPATROLQC-BYPYZUCNSA-N,InChIKey,InChI,1.03,194920,4169,ONH
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7,SMILES_CANONICAL,CACTVS,3.341,194921,4169,CHR
CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7,SMILES,CACTVS,3.341,194921,4169,CHR
Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC,SMILES,OpenEye OEToolkits,1.5.0,194921,4169,CHR
Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194921,4169,CHR
"InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1",InChI,InChI,1.03,194921,4169,CHR
O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7,SMILES,ACDLabs,10.04,194921,4169,CHR
QZGIWPZCWHMVQL-UIYAJPBUSA-N,InChIKey,InChI,1.03,194921,4169,CHR
N,SMILES,ACDLabs,10.04,195595,4203,NH2
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC(=O)N=C2N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,194951,4170,IGU
GEQDRKVFKBSPSW-KVQBGUIXSA-N,InChIKey,InChI,1.03,194951,4170,IGU
"InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",InChI,InChI,1.03,194951,4170,IGU
NC1=NC(=O)Nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3,SMILES_CANONICAL,CACTVS,3.341,194951,4170,IGU
NC1=NC(=O)Nc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3,SMILES,CACTVS,3.341,194951,4170,IGU
O=C2N=C(c1ncn(c1N2)C3OC(C(O)C3)COP(=O)(O)O)N,SMILES,ACDLabs,10.04,194951,4170,IGU
C1CCC(CC1)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,195008,4173,HAI
C1CCC(CC1)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195008,4173,HAI
"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1",InChI,InChI,1.03,195008,4173,HAI
[NH3+]C1CCCCC1,SMILES,ACDLabs,10.04,195008,4173,HAI
[NH3+]C1CCCCC1,SMILES,CACTVS,3.341,195008,4173,HAI
[NH3+]C1CCCCC1,SMILES_CANONICAL,CACTVS,3.341,195008,4173,HAI
PAFZNILMFXTMIY-UHFFFAOYSA-O,InChIKey,InChI,1.03,195008,4173,HAI
InChI=1S/Zn/q+2,InChI,InChI,1.03,195009,4173,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,195009,4173,ZN
[Zn++],SMILES,CACTVS,3.341,195009,4173,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,195009,4173,ZN
[Zn+2],SMILES,ACDLabs,10.04,195009,4173,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,195009,4173,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195009,4173,ZN
InChI=1S/Mg/q+2,InChI,InChI,1.03,195035,4174,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,195035,4174,MG
[Mg++],SMILES,CACTVS,3.341,195035,4174,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,195035,4174,MG
[Mg+2],SMILES,ACDLabs,10.04,195035,4174,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,195035,4174,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195035,4174,MG
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,195152,4181,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,195152,4181,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,195152,4181,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,195152,4181,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,195152,4181,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,195152,4181,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195152,4181,FES
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,195173,4182,FE2
[Fe++],SMILES,CACTVS,3.341,195173,4182,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,195173,4182,FE2
[Fe+2],SMILES,ACDLabs,10.04,195173,4182,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,195173,4182,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195173,4182,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,195173,4182,FE2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,195205,4184,CA
[Ca++],SMILES,CACTVS,3.341,195205,4184,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,195205,4184,CA
[Ca+2],SMILES,ACDLabs,10.04,195205,4184,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,195205,4184,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195205,4184,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,195205,4184,CA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,195240,4185,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195240,4185,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,195240,4185,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,195240,4185,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,195240,4185,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,195240,4185,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,195240,4185,PCA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,195312,4189,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195312,4189,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,195312,4189,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,195312,4189,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,195312,4189,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,195312,4189,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,195312,4189,HEC
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,195345,4190,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195345,4190,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,195345,4190,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,195345,4190,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,195345,4190,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,195345,4190,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,195345,4190,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,195359,4191,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195359,4191,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,195359,4191,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,195359,4191,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,195359,4191,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,195359,4191,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,195359,4191,PCA
CAHKINHBCWCHCF-JTQLQIEISA-N,InChIKey,InChI,1.03,195373,4192,3NF
CC(=O)NC(Cc1ccc(cc1)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,195373,4192,3NF
CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,195373,4192,3NF
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,195373,4192,3NF
CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O,SMILES,CACTVS,3.370,195373,4192,3NF
"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",InChI,InChI,1.03,195373,4192,3NF
O=C(O)C(NC(=O)C)Cc1ccc(O)cc1,SMILES,ACDLabs,12.01,195373,4192,3NF
BEBCJVAWIBVWNZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,195374,4192,GM1
C(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,195374,4192,GM1
C(C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195374,4192,GM1
"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",InChI,InChI,1.03,195374,4192,GM1
NCC(N)=O,SMILES,CACTVS,3.341,195374,4192,GM1
NCC(N)=O,SMILES_CANONICAL,CACTVS,3.341,195374,4192,GM1
O=C(N)CN,SMILES,ACDLabs,10.04,195374,4192,GM1
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195390,4193,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195390,4193,AP5
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,195390,4193,AP5
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,195390,4193,AP5
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,195390,4193,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,195390,4193,AP5
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,195418,4194,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,195418,4194,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,195418,4194,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,195418,4194,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,195418,4194,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,195418,4194,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,195418,4194,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,195419,4194,NH2
N,SMILES,ACDLabs,10.04,195419,4194,NH2
[NH2],SMILES,CACTVS,3.341,195419,4194,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,195419,4194,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,195419,4194,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195419,4194,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,195419,4194,NH2
CC=O,SMILES,CACTVS,3.341,195520,420,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,195520,420,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,195520,420,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195520,420,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,195520,420,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,195520,420,ACE
O=CC,SMILES,ACDLabs,10.04,195520,420,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,195521,420,NH2
N,SMILES,ACDLabs,10.04,195521,420,NH2
[NH2],SMILES,CACTVS,3.341,195521,420,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,195521,420,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,195521,420,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195521,420,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,195521,420,NH2
CC=O,SMILES,CACTVS,3.341,195537,4200,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,195537,4200,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,195537,4200,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195537,4200,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,195537,4200,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,195537,4200,ACE
O=CC,SMILES,ACDLabs,10.04,195537,4200,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,195538,4200,NH2
N,SMILES,ACDLabs,10.04,195538,4200,NH2
[NH2],SMILES,CACTVS,3.341,195538,4200,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,195538,4200,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,195538,4200,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195538,4200,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,195538,4200,NH2
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195557,4201,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195557,4201,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195557,4201,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,195557,4201,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,195557,4201,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,195557,4201,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,195557,4201,ABA
[Cu++],SMILES,CACTVS,3.341,195575,4202,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,195575,4202,CU
[Cu+2],SMILES,ACDLabs,10.04,195575,4202,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,195575,4202,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195575,4202,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,195575,4202,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,195575,4202,CU
InChI=1S/Zn/q+2,InChI,InChI,1.03,195576,4202,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,195576,4202,ZN
[Zn++],SMILES,CACTVS,3.341,195576,4202,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,195576,4202,ZN
[Zn+2],SMILES,ACDLabs,10.04,195576,4202,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,195576,4202,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195576,4202,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,195595,4203,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,195595,4203,NH2
[NH2],SMILES,CACTVS,3.341,195595,4203,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,195595,4203,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,195595,4203,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195595,4203,NH2
CAHKINHBCWCHCF-JTQLQIEISA-N,InChIKey,InChI,1.03,195596,4203,3NF
CC(=O)NC(Cc1ccc(cc1)O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,195596,4203,3NF
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,195596,4203,3NF
CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,195596,4203,3NF
CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O,SMILES,CACTVS,3.370,195596,4203,3NF
"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",InChI,InChI,1.03,195596,4203,3NF
O=C(O)C(NC(=O)C)Cc1ccc(O)cc1,SMILES,ACDLabs,12.01,195596,4203,3NF
C(C(C(=O)N)N)O,SMILES,OpenEye OEToolkits,1.5.0,195597,4203,SET
C([C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195597,4203,SET
"InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1",InChI,InChI,1.03,195597,4203,SET
MGOGKPMIZGEGOZ-REOHCLBHSA-N,InChIKey,InChI,1.03,195597,4203,SET
N[C@@H](CO)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,195597,4203,SET
N[CH](CO)C(N)=O,SMILES,CACTVS,3.341,195597,4203,SET
O=C(N)C(N)CO,SMILES,ACDLabs,10.04,195597,4203,SET
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,195702,4208,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,195702,4208,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,195702,4208,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,195702,4208,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,195702,4208,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,195702,4208,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,195702,4208,HEM
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,195797,4212,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195797,4212,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,195797,4212,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,195797,4212,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,195797,4212,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,195797,4212,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,195797,4212,AAC
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,195810,4213,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195810,4213,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,195810,4213,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,195810,4213,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195810,4213,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,195810,4213,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,195810,4213,DSN
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195811,4213,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195811,4213,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,195811,4213,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195811,4213,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,195811,4213,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,195811,4213,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,195811,4213,DGN
CC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195812,4213,DVA
CC(C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195812,4213,DVA
CC(C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195812,4213,DVA
CC(C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,195812,4213,DVA
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,195812,4213,DVA
KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,InChI,1.03,195812,4213,DVA
O=C(O)C(N)C(C)C,SMILES,ACDLabs,10.04,195812,4213,DVA
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,195813,4213,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195813,4213,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,195813,4213,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195813,4213,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,195813,4213,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,195813,4213,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,195813,4213,DAR
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,195814,4213,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195814,4213,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,195814,4213,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,195814,4213,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195814,4213,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,195814,4213,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,195814,4213,DAS
c1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195815,4213,DPN
c1ccc(cc1)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195815,4213,DPN
COLNVLDHVKWLRT-MRVPVSSYSA-N,InChIKey,InChI,1.03,195815,4213,DPN
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",InChI,InChI,1.03,195815,4213,DPN
N[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195815,4213,DPN
N[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,195815,4213,DPN
O=C(O)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,195815,4213,DPN
CC(C)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195816,4213,DLE
CC(C)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195816,4213,DLE
CC(C)C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195816,4213,DLE
CC(C)C[CH](N)C(O)=O,SMILES,CACTVS,3.341,195816,4213,DLE
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,195816,4213,DLE
O=C(O)C(N)CC(C)C,SMILES,ACDLabs,10.04,195816,4213,DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N,InChIKey,InChI,1.03,195816,4213,DLE
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,195817,4213,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195817,4213,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195817,4213,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,195817,4213,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,195817,4213,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,195817,4213,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,195817,4213,DAL
C1C[C@@H](NC1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,195818,4213,DPR
C1CC(NC1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,195818,4213,DPR
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",InChI,InChI,1.03,195818,4213,DPR
O=C(O)C1NCCC1,SMILES,ACDLabs,12.01,195818,4213,DPR
OC(=O)[C@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.370,195818,4213,DPR
OC(=O)[CH]1CCCN1,SMILES,CACTVS,3.370,195818,4213,DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,InChI,1.03,195818,4213,DPR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,195819,4213,NH2
N,SMILES,ACDLabs,10.04,195819,4213,NH2
[NH2],SMILES,CACTVS,3.341,195819,4213,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,195819,4213,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,195819,4213,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195819,4213,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,195819,4213,NH2
CC(C)CC(C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,195820,4213,LML
CC(C)CC(C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195820,4213,LML
CC(C)CC(C(O)=O)C(O)=O,SMILES,CACTVS,3.341,195820,4213,LML
CC(C)CC(C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,195820,4213,LML
FTKIARCSSZWRFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,195820,4213,LML
"InChI=1S/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)",InChI,InChI,1.03,195820,4213,LML
O=C(O)C(C(=O)O)CC(C)C,SMILES,ACDLabs,10.04,195820,4213,LML
InChI=1/H3N/h1H3,InChI,InChI,1.02b,195899,4218,NH2
N,SMILES,ACDLabs,10.04,195899,4218,NH2
[NH2],SMILES,CACTVS,3.341,195899,4218,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,195899,4218,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,195899,4218,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195899,4218,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,195899,4218,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,195914,4219,CA
[Ca++],SMILES,CACTVS,3.341,195914,4219,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,195914,4219,CA
[Ca+2],SMILES,ACDLabs,10.04,195914,4219,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,195914,4219,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195914,4219,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,195914,4219,CA
C(C(C(=O)N)N)S,SMILES,OpenEye OEToolkits,1.5.0,195932,422,CY3
C([C@@H](C(=O)N)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,195932,422,CY3
"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",InChI,InChI,1.03,195932,422,CY3
N[C@@H](CS)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,195932,422,CY3
N[CH](CS)C(N)=O,SMILES,CACTVS,3.341,195932,422,CY3
O=C(N)C(N)CS,SMILES,ACDLabs,10.04,195932,422,CY3
YEDNBEGNKOANMB-REOHCLBHSA-N,InChIKey,InChI,1.03,195932,422,CY3
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,196034,4225,GSH
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,196034,4225,GSH
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",InChI,InChI,1.03,196034,4225,GSH
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,196034,4225,GSH
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,196034,4225,GSH
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS,SMILES,ACDLabs,12.01,196034,4225,GSH
RWSXRVCMGQZWBV-WDSKDSINSA-N,InChIKey,InChI,1.03,196034,4225,GSH
InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4,InChI,InChI,1.02b,196107,4229,SF4
LJBDFODJNLIPKO-VKOJMFJBAC,InChIKey,InChI,1.02b,196107,4229,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES,CACTVS,3.341,196107,4229,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES_CANONICAL,CACTVS,3.341,196107,4229,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES,OpenEye OEToolkits,1.5.0,196107,4229,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196107,4229,SF4
C(C(C(=O)N)N)S,SMILES,OpenEye OEToolkits,1.5.0,196125,423,CY3
C([C@@H](C(=O)N)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196125,423,CY3
"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",InChI,InChI,1.03,196125,423,CY3
N[C@@H](CS)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,196125,423,CY3
N[CH](CS)C(N)=O,SMILES,CACTVS,3.341,196125,423,CY3
O=C(N)C(N)CS,SMILES,ACDLabs,10.04,196125,423,CY3
YEDNBEGNKOANMB-REOHCLBHSA-N,InChIKey,InChI,1.03,196125,423,CY3
c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl,SMILES,OpenEye OEToolkits,1.6.1,196142,4230,ASH
c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl,SMILES_CANONICAL,OpenEye OEToolkits,1.6.1,196142,4230,ASH
Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5,SMILES,CACTVS,3.352,196142,4230,ASH
Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5,SMILES_CANONICAL,CACTVS,3.352,196142,4230,ASH
Clc1cnc2n1cc(nc2Nc4ccc(N3CCOCC3)cc4)c5cccnc5,SMILES,ACDLabs,10.04,196142,4230,ASH
FXFAGYZXIGMEEG-UHFFFAOYSA-N,InChIKey,InChI,1.03,196142,4230,ASH
"InChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26)",InChI,InChI,1.03,196142,4230,ASH
CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34,SMILES,OpenEye OEToolkits,1.5.0,196143,4230,NTH
C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O,SMILES,CACTVS,3.341,196143,4230,NTH
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,196143,4230,NTH
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196143,4230,NTH
"InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1",InChI,InChI,1.03,196143,4230,NTH
IRQUJNVGEAJGSD-KIEDKLRZSA-N,InChIKey,InChI,1.03,196143,4230,NTH
O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4,SMILES,ACDLabs,10.04,196143,4230,NTH
InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4,InChI,InChI,1.02b,196160,4231,SF4
LJBDFODJNLIPKO-VKOJMFJBAC,InChIKey,InChI,1.02b,196160,4231,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES,CACTVS,3.341,196160,4231,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES_CANONICAL,CACTVS,3.341,196160,4231,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES,OpenEye OEToolkits,1.5.0,196160,4231,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196160,4231,SF4
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,196251,4236,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196251,4236,NAP
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,196251,4236,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,196251,4236,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,196251,4236,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,196251,4236,NAP
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,196405,4244,ATD
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196405,4244,ATD
CC1=CN([C@@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,196405,4244,ATD
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,196405,4244,ATD
"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m0/s1",InChI,InChI,1.03,196405,4244,ATD
O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO,SMILES,ACDLabs,10.04,196405,4244,ATD
XXYIANZGUOSQHY-RNJXMRFFSA-N,InChIKey,InChI,1.03,196405,4244,ATD
InChI=1S/Zn/q+2,InChI,InChI,1.03,196530,4249,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,196530,4249,ZN
[Zn++],SMILES,CACTVS,3.341,196530,4249,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,196530,4249,ZN
[Zn+2],SMILES,ACDLabs,10.04,196530,4249,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,196530,4249,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196530,4249,ZN
C1C[C@H](NC1)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196740,4260,LPD
C1CC(NC1)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,196740,4260,LPD
"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",InChI,InChI,1.03,196740,4260,LPD
NC(=O)[C@@H]1CCCN1,SMILES_CANONICAL,CACTVS,3.341,196740,4260,LPD
NC(=O)[CH]1CCCN1,SMILES,CACTVS,3.341,196740,4260,LPD
O=C(N)C1NCCC1,SMILES,ACDLabs,10.04,196740,4260,LPD
VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,InChI,1.03,196740,4260,LPD
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,196741,4260,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,196741,4260,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.352,196741,4260,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.352,196741,4260,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,196741,4260,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,10.04,196741,4260,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,196741,4260,NAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,196760,4261,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,196760,4261,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,196760,4261,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,196760,4261,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,196760,4261,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,196760,4261,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,196760,4261,NAG
O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C,SMILES,ACDLabs,10.04,196776,4262,TMQ
COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,196776,4262,TMQ
COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC,SMILES,CACTVS,3.341,196776,4262,TMQ
Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196776,4262,TMQ
Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC,SMILES,OpenEye OEToolkits,1.5.0,196776,4262,TMQ
"InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1",InChI,InChI,1.03,196776,4262,TMQ
NOYPYLRCIDNJJB-UHFFFAOYSA-O,InChIKey,InChI,1.03,196776,4262,TMQ
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,196804,4263,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196804,4263,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,196804,4263,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,196804,4263,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,196804,4263,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,196804,4263,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,196804,4263,PTR
FCXHZBQOKRZXKS-MZMDZPPWAW,InChIKey,InChI,1.02b,196929,4268,F3S
InChI=1/3Fe.4S/rFe3S4/c4-1-5-3-6-2(4)7(1)3,InChI,InChI,1.02b,196929,4268,F3S
S1[Fe]2S[Fe]3[S]2[Fe]1S3,SMILES,OpenEye OEToolkits,1.5.0,196929,4268,F3S
S1[Fe]2S[Fe]3[S]2[Fe]1S3,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196929,4268,F3S
S1[Fe]|2S[Fe]3S|2[Fe]1S3,SMILES,CACTVS,3.341,196929,4268,F3S
S1[Fe]|2S[Fe]3S|2[Fe]1S3,SMILES_CANONICAL,CACTVS,3.341,196929,4268,F3S
InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4,InChI,InChI,1.02b,196930,4268,SF4
LJBDFODJNLIPKO-VKOJMFJBAC,InChIKey,InChI,1.02b,196930,4268,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES,CACTVS,3.341,196930,4268,SF4
S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25,SMILES_CANONICAL,CACTVS,3.341,196930,4268,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES,OpenEye OEToolkits,1.5.0,196930,4268,SF4
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196930,4268,SF4
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,196974,4270,CA
[Ca++],SMILES,CACTVS,3.341,196974,4270,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,196974,4270,CA
[Ca+2],SMILES,ACDLabs,10.04,196974,4270,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,196974,4270,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196974,4270,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,196974,4270,CA
[Ca+2],SMILES,ACDLabs,10.04,196991,4271,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,196991,4271,CA
[Ca++],SMILES,CACTVS,3.341,196991,4271,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,196991,4271,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,196991,4271,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,196991,4271,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,196991,4271,CA
C1CC(CCC1CN)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,197059,4276,AMH
C1CC(CCC1CN)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197059,4276,AMH
GYDJEQRTZSCIOI-LJGSYFOKSA-N,InChIKey,InChI,1.03,197059,4276,AMH
"InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-",InChI,InChI,1.03,197059,4276,AMH
NC[C@@H]1CC[C@H](CC1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,197059,4276,AMH
NC[CH]1CC[CH](CC1)C(O)=O,SMILES,CACTVS,3.341,197059,4276,AMH
O=C(O)C1CCC(CN)CC1,SMILES,ACDLabs,10.04,197059,4276,AMH
InChI=1/H3N/h1H3,InChI,InChI,1.02b,197105,4279,NH2
N,SMILES,ACDLabs,10.04,197105,4279,NH2
[NH2],SMILES,CACTVS,3.341,197105,4279,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,197105,4279,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,197105,4279,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197105,4279,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,197105,4279,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,197121,428,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197121,428,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,197121,428,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,197121,428,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,197121,428,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,197121,428,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,197121,428,PCA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,197228,4284,CA
[Ca++],SMILES,CACTVS,3.341,197228,4284,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,197228,4284,CA
[Ca+2],SMILES,ACDLabs,10.04,197228,4284,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,197228,4284,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197228,4284,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,197228,4284,CA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,197349,429,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197349,429,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,197349,429,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,197349,429,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,197349,429,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,197349,429,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,197349,429,PCA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,197382,4291,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197382,4291,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,197382,4291,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,197382,4291,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,197382,4291,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,197382,4291,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,197382,4291,HEC
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,197560,430,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197560,430,PCA
O,SMILES_CANONICAL,CACTVS,3.341,198210,4332,HOH
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,197560,430,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,197560,430,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,197560,430,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,197560,430,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,197560,430,PCA
InChI=1S/Mg/q+2,InChI,InChI,1.03,197577,4300,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,197577,4300,MG
[Mg+2],SMILES,ACDLabs,10.04,197577,4300,MG
[Mg++],SMILES,CACTVS,3.341,197577,4300,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,197577,4300,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,197577,4300,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197577,4300,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,197671,4306,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,197671,4306,ZN
[Zn++],SMILES,CACTVS,3.341,197671,4306,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,197671,4306,ZN
[Zn+2],SMILES,ACDLabs,10.04,197671,4306,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,197671,4306,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197671,4306,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,197760,4310,CA
[Ca++],SMILES,CACTVS,3.341,197760,4310,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,197760,4310,CA
[Ca+2],SMILES,ACDLabs,10.04,197760,4310,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,197760,4310,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197760,4310,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,197760,4310,CA
InChI=1S/Ni/q+2,InChI,InChI,1.03,197818,4313,NI
[Ni++],SMILES,CACTVS,3.341,197818,4313,NI
[Ni++],SMILES_CANONICAL,CACTVS,3.341,197818,4313,NI
[Ni+2],SMILES,ACDLabs,10.04,197818,4313,NI
[Ni+2],SMILES,OpenEye OEToolkits,1.5.0,197818,4313,NI
[Ni+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197818,4313,NI
VEQPNABPJHWNSG-UHFFFAOYSA-N,InChIKey,InChI,1.03,197818,4313,NI
[Fe+3],SMILES,ACDLabs,10.04,197861,4315,FE
[Fe+3],SMILES,CACTVS,3.341,197861,4315,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,197861,4315,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,197861,4315,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197861,4315,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,197861,4315,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,197861,4315,FE
[Fe+3],SMILES,ACDLabs,10.04,197952,4319,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,197952,4319,FE
[Fe+3],SMILES,CACTVS,3.341,197952,4319,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197952,4319,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,197952,4319,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,197952,4319,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,197952,4319,FE
[Fe+2],SMILES,ACDLabs,10.04,197991,4320,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,197991,4320,FE2
[Fe++],SMILES,CACTVS,3.341,197991,4320,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,197991,4320,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,197991,4320,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,197991,4320,FE2
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,197991,4320,FE2
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,198015,4321,COA
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198015,4321,COA
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,198015,4321,COA
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,198015,4321,COA
"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1",InChI,InChI,1.03,198015,4321,COA
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O,SMILES,ACDLabs,10.04,198015,4321,COA
RGJOEKWQDUBAIZ-IBOSZNHHSA-N,InChIKey,InChI,1.03,198015,4321,COA
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,198144,4329,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198144,4329,NAP
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,198144,4329,NAP
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,198144,4329,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,198144,4329,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,198144,4329,NAP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,198209,4332,CA
[Ca++],SMILES,CACTVS,3.341,198209,4332,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,198209,4332,CA
[Ca+2],SMILES,ACDLabs,10.04,198209,4332,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,198209,4332,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198209,4332,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,198209,4332,CA
InChI=1S/H2O/h1H2,InChI,InChI,1.03,198210,4332,HOH
O,SMILES,ACDLabs,10.04,198210,4332,HOH
O,SMILES,CACTVS,3.341,198210,4332,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,198210,4332,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198210,4332,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,198210,4332,HOH
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,198255,4335,CA
[Ca++],SMILES,CACTVS,3.341,198255,4335,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,198255,4335,CA
[Ca+2],SMILES,ACDLabs,10.04,198255,4335,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,198255,4335,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198255,4335,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,198255,4335,CA
AGBQKNBQESQNJD-ZETCQYMHSA-N,InChIKey,InChI,1.03,198310,4337,LPA
C1CSSC1CCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,198310,4337,LPA
C1CSS[C@H]1CCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198310,4337,LPA
"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1",InChI,InChI,1.03,198310,4337,LPA
O=C(O)CCCCC1SSCC1,SMILES,ACDLabs,10.04,198310,4337,LPA
OC(=O)CCCC[C@H]1CCSS1,SMILES_CANONICAL,CACTVS,3.341,198310,4337,LPA
OC(=O)CCCC[CH]1CCSS1,SMILES,CACTVS,3.341,198310,4337,LPA
[Fe+3],SMILES,ACDLabs,10.04,198415,4341,FE
[Fe+3],SMILES,CACTVS,3.341,198415,4341,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,198415,4341,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,198415,4341,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198415,4341,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,198415,4341,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,198415,4341,FE
InChI=1S/H2O/h1H2,InChI,InChI,1.03,198416,4341,HOH
O,SMILES,ACDLabs,10.04,198416,4341,HOH
O,SMILES,CACTVS,3.341,198416,4341,HOH
O,SMILES,OpenEye OEToolkits,1.5.0,198416,4341,HOH
O,SMILES_CANONICAL,CACTVS,3.341,198416,4341,HOH
O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198416,4341,HOH
XLYOFNOQVPJJNP-UHFFFAOYSA-N,InChIKey,InChI,1.03,198416,4341,HOH
CC=O,SMILES,CACTVS,3.341,198540,4347,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,198540,4347,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,198540,4347,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198540,4347,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,198540,4347,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,198540,4347,ACE
O=CC,SMILES,ACDLabs,10.04,198540,4347,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,198541,4347,NH2
N,SMILES,ACDLabs,10.04,198541,4347,NH2
[NH2],SMILES,CACTVS,3.341,198541,4347,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,198541,4347,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,198541,4347,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198541,4347,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,198541,4347,NH2
BTJIUGUIPKRLHP-UHFFFAOYSA-N,InChIKey,InChI,1.03,198584,4349,NPO
c1cc(ccc1[N+](=O)[O-])O,SMILES,OpenEye OEToolkits,1.5.0,198584,4349,NPO
c1cc(ccc1[N+](=O)[O-])O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198584,4349,NPO
"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",InChI,InChI,1.03,198584,4349,NPO
Oc1ccc(cc1)[N+]([O-])=O,SMILES,CACTVS,3.341,198584,4349,NPO
Oc1ccc(cc1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,198584,4349,NPO
O=[N+]([O-])c1ccc(O)cc1,SMILES,ACDLabs,10.04,198584,4349,NPO
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,198694,4354,BCD
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198694,4354,BCD
"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1",InChI,InChI,1.03,198694,4354,BCD
O1C8C(O)C(O)C(OC7C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO,SMILES,ACDLabs,10.04,198694,4354,BCD
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,198694,4354,BCD
OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH]1[CH](O)[CH]2O,SMILES,CACTVS,3.341,198694,4354,BCD
WHGYBXFWUBPSRW-FOUAGVGXSA-N,InChIKey,InChI,1.03,198694,4354,BCD
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,198794,436,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198794,436,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,198794,436,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,198794,436,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,198794,436,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,198794,436,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,198794,436,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,198795,436,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198795,436,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,198795,436,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,198795,436,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,198795,436,HEC
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,199764,4406,HYP
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,198795,436,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,198795,436,HEC
CC1C(C(CC(O1)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,198831,4361,1GL
CDRBUGSWTNDUSM-JWXFUTCRSA-N,InChIKey,InChI,1.03,198831,4361,1GL
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,198831,4361,1GL
CO[CH]1[CH](C)O[CH](O)C[CH]1O,SMILES,CACTVS,3.341,198831,4361,1GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198831,4361,1GL
"InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1",InChI,InChI,1.03,198831,4361,1GL
O(C1C(OC(O)CC1O)C)C,SMILES,ACDLabs,10.04,198831,4361,1GL
CC1C(C(CC(O1)O)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.7.6,198832,4361,2GL
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,198832,4361,2GL
C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.385,198832,4361,2GL
C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O,SMILES,CACTVS,3.385,198832,4361,2GL
"InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1",InChI,InChI,1.03,198832,4361,2GL
O=C(OC1C(OC(O)CC1O)C)C,SMILES,ACDLabs,12.01,198832,4361,2GL
VJCDYXNEQSTOMG-JBBNEOJLSA-N,InChIKey,InChI,1.03,198832,4361,2GL
CC1C(C(CC(O1)O)(C)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,198833,4361,1AR
C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.341,198833,4361,1AR
C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198833,4361,1AR
C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O,SMILES,CACTVS,3.341,198833,4361,1AR
"InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1",InChI,InChI,1.03,198833,4361,1AR
O=C(OC1C(OC(O)CC1(O)C)C)C,SMILES,ACDLabs,10.04,198833,4361,1AR
YJOQPCPEUGDGFS-ZITKLIBNSA-N,InChIKey,InChI,1.03,198833,4361,1AR
CC1C(C(CC(O1)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,198834,4361,DDA
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,198834,4361,DDA
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,198834,4361,DDA
C[CH]1O[CH](O)C[CH](O)[CH]1O,SMILES,CACTVS,3.385,198834,4361,DDA
FDWRIIDFYSUTDP-KVTDHHQDSA-N,InChIKey,InChI,1.03,198834,4361,DDA
"InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1",InChI,InChI,1.03,198834,4361,DDA
OC1C(OC(O)CC1O)C,SMILES,ACDLabs,12.01,198834,4361,DDA
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O,SMILES_CANONICAL,CACTVS,3.341,198835,4361,DXB
CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O,SMILES,CACTVS,3.341,198835,4361,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,198835,4361,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198835,4361,DXB
"InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1",InChI,InChI,1.03,198835,4361,DXB
O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3,SMILES,ACDLabs,10.04,198835,4361,DXB
XBKVKSRQTHGEJA-LAHPPJGFSA-N,InChIKey,InChI,1.03,198835,4361,DXB
InChI=1S/Co/q+2,InChI,InChI,1.03,198836,4361,CO
XLJKHNWPARRRJB-UHFFFAOYSA-N,InChIKey,InChI,1.03,198836,4361,CO
[Co++],SMILES,CACTVS,3.341,198836,4361,CO
[Co++],SMILES_CANONICAL,CACTVS,3.341,198836,4361,CO
[Co+2],SMILES,ACDLabs,10.04,198836,4361,CO
[Co+2],SMILES,OpenEye OEToolkits,1.5.0,198836,4361,CO
[Co+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198836,4361,CO
CC1C(C(CC(O1)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,198855,4362,1GL
CDRBUGSWTNDUSM-JWXFUTCRSA-N,InChIKey,InChI,1.03,198855,4362,1GL
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,198855,4362,1GL
CO[CH]1[CH](C)O[CH](O)C[CH]1O,SMILES,CACTVS,3.341,198855,4362,1GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198855,4362,1GL
"InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1",InChI,InChI,1.03,198855,4362,1GL
O(C1C(OC(O)CC1O)C)C,SMILES,ACDLabs,10.04,198855,4362,1GL
CC1C(C(CC(O1)O)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.7.6,198856,4362,2GL
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,198856,4362,2GL
C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.385,198856,4362,2GL
C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O,SMILES,CACTVS,3.385,198856,4362,2GL
"InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1",InChI,InChI,1.03,198856,4362,2GL
O=C(OC1C(OC(O)CC1O)C)C,SMILES,ACDLabs,12.01,198856,4362,2GL
VJCDYXNEQSTOMG-JBBNEOJLSA-N,InChIKey,InChI,1.03,198856,4362,2GL
CC1C(C(CC(O1)O)(C)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,198857,4362,1AR
C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.341,198857,4362,1AR
C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198857,4362,1AR
C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O,SMILES,CACTVS,3.341,198857,4362,1AR
"InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1",InChI,InChI,1.03,198857,4362,1AR
O=C(OC1C(OC(O)CC1(O)C)C)C,SMILES,ACDLabs,10.04,198857,4362,1AR
YJOQPCPEUGDGFS-ZITKLIBNSA-N,InChIKey,InChI,1.03,198857,4362,1AR
CC1C(C(CC(O1)O)O)O,SMILES,OpenEye OEToolkits,1.7.6,198858,4362,DDA
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,198858,4362,DDA
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.385,198858,4362,DDA
C[CH]1O[CH](O)C[CH](O)[CH]1O,SMILES,CACTVS,3.385,198858,4362,DDA
FDWRIIDFYSUTDP-KVTDHHQDSA-N,InChIKey,InChI,1.03,198858,4362,DDA
"InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1",InChI,InChI,1.03,198858,4362,DDA
OC1C(OC(O)CC1O)C,SMILES,ACDLabs,12.01,198858,4362,DDA
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O,SMILES_CANONICAL,CACTVS,3.341,198859,4362,DXB
CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O,SMILES,CACTVS,3.341,198859,4362,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,198859,4362,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198859,4362,DXB
"InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1",InChI,InChI,1.03,198859,4362,DXB
O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3,SMILES,ACDLabs,10.04,198859,4362,DXB
XBKVKSRQTHGEJA-LAHPPJGFSA-N,InChIKey,InChI,1.03,198859,4362,DXB
InChI=1S/Zn/q+2,InChI,InChI,1.03,198860,4362,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,198860,4362,ZN
[Zn++],SMILES,CACTVS,3.341,198860,4362,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,198860,4362,ZN
[Zn+2],SMILES,ACDLabs,10.04,198860,4362,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,198860,4362,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198860,4362,ZN
[Cd++],SMILES,CACTVS,3.341,198876,4363,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,198876,4363,CD
[Cd+2],SMILES,ACDLabs,10.04,198876,4363,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,198876,4363,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198876,4363,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,198876,4363,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,198876,4363,CD
ATCRIOJPQXDFNY-ZETCQYMHSA-N,InChIKey,InChI,1.03,198900,4364,PNU
CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N,SMILES,OpenEye OEToolkits,1.5.0,198900,4364,PNU
C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198900,4364,PNU
C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2,SMILES_CANONICAL,CACTVS,3.341,198900,4364,PNU
C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2,SMILES,CACTVS,3.341,198900,4364,PNU
Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C,SMILES,ACDLabs,10.04,198900,4364,PNU
"InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1",InChI,InChI,1.03,198900,4364,PNU
ATCRIOJPQXDFNY-ZETCQYMHSA-N,InChIKey,InChI,1.03,198919,4365,PNU
CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N,SMILES,OpenEye OEToolkits,1.5.0,198919,4365,PNU
C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198919,4365,PNU
C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2,SMILES_CANONICAL,CACTVS,3.341,198919,4365,PNU
C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2,SMILES,CACTVS,3.341,198919,4365,PNU
Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C,SMILES,ACDLabs,10.04,198919,4365,PNU
"InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1",InChI,InChI,1.03,198919,4365,PNU
ATCRIOJPQXDFNY-ZETCQYMHSA-N,InChIKey,InChI,1.03,198940,4366,PNU
CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N,SMILES,OpenEye OEToolkits,1.5.0,198940,4366,PNU
C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,198940,4366,PNU
C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2,SMILES_CANONICAL,CACTVS,3.341,198940,4366,PNU
C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2,SMILES,CACTVS,3.341,198940,4366,PNU
Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C,SMILES,ACDLabs,10.04,198940,4366,PNU
"InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1",InChI,InChI,1.03,198940,4366,PNU
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,199020,437,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199020,437,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,199020,437,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,199020,437,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,199020,437,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,199020,437,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,199020,437,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,199021,437,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199021,437,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,199021,437,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,199021,437,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,199021,437,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,199021,437,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,199021,437,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,199182,4378,CA
[Ca++],SMILES,CACTVS,3.341,199182,4378,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,199182,4378,CA
[Ca+2],SMILES,ACDLabs,10.04,199182,4378,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,199182,4378,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199182,4378,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,199182,4378,CA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,199225,438,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199225,438,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,199225,438,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,199225,438,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,199225,438,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,199225,438,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,199225,438,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,199226,438,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199226,438,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,199226,438,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,199226,438,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,199226,438,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,199226,438,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,199226,438,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,199241,4380,CA
[Ca++],SMILES,CACTVS,3.341,199241,4380,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,199241,4380,CA
[Ca+2],SMILES,ACDLabs,10.04,199241,4380,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,199241,4380,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199241,4380,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,199241,4380,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,199277,4382,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,199277,4382,ZN
[Zn++],SMILES,CACTVS,3.341,199277,4382,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,199277,4382,ZN
[Zn+2],SMILES,ACDLabs,10.04,199277,4382,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,199277,4382,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199277,4382,ZN
CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,199294,4383,E2P
CCCCC[C@H](\C=C\C1=C(C(=O)CC1)C\C=C/CCCC(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199294,4383,E2P
CCCCC[C@@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1,SMILES_CANONICAL,CACTVS,3.341,199294,4383,E2P
CCCCC[CH](O)C=CC1=C(CC=CCCCC(O)=O)C(=O)CC1,SMILES,CACTVS,3.341,199294,4383,E2P
"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1",InChI,InChI,1.03,199294,4383,E2P
O=C1C(=C(/C=C/C(O)CCCCC)CC1)C\C=C/CCCC(=O)O,SMILES,ACDLabs,10.04,199294,4383,E2P
PRFXRIUZNKLRHM-RYPCXPIFSA-N,InChIKey,InChI,1.03,199294,4383,E2P
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,199429,439,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199429,439,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,199429,439,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,199429,439,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,199429,439,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,199429,439,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,199429,439,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,199430,439,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199430,439,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,199430,439,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,199430,439,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,199430,439,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,199430,439,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,199430,439,HEC
Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O,SMILES,OpenEye OEToolkits,1.5.0,199472,4392,AR1
Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199472,4392,AR1
Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C,SMILES,CACTVS,3.341,199472,4392,AR1
Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C,SMILES_CANONICAL,CACTVS,3.341,199472,4392,AR1
"InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1",InChI,InChI,1.03,199472,4392,AR1
O=C(c1nc(NC=O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C)C)n(c2)C)n(c3)C,SMILES,ACDLabs,10.04,199472,4392,AR1
PFRKDKQPQSBYQX-UHFFFAOYSA-O,InChIKey,InChI,1.03,199472,4392,AR1
CC=O,SMILES,CACTVS,3.341,199575,4398,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,199575,4398,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,199575,4398,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199575,4398,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,199575,4398,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,199575,4398,ACE
O=CC,SMILES,ACDLabs,10.04,199575,4398,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,199576,4398,NH2
N,SMILES,ACDLabs,10.04,199576,4398,NH2
[NH2],SMILES,CACTVS,3.341,199576,4398,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,199576,4398,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,199576,4398,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199576,4398,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,199576,4398,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,199591,4399,NH2
N,SMILES,ACDLabs,10.04,199591,4399,NH2
[NH2],SMILES,CACTVS,3.341,199591,4399,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,199591,4399,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,199591,4399,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199591,4399,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,199591,4399,NH2
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199764,4406,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,199764,4406,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,199764,4406,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,199764,4406,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,199764,4406,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,199764,4406,HYP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,199765,4406,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199765,4406,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,199765,4406,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,199765,4406,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,199765,4406,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,199765,4406,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,199765,4406,DTR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,199766,4406,NH2
N,SMILES,ACDLabs,10.04,199766,4406,NH2
[NH2],SMILES,CACTVS,3.341,199766,4406,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,199766,4406,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,199766,4406,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199766,4406,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,199766,4406,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,199804,4408,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199804,4408,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,199804,4408,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,199804,4408,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,199804,4408,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,199804,4408,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,199804,4408,HYP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,199805,4408,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199805,4408,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,199805,4408,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,199805,4408,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,199805,4408,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,199805,4408,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,199805,4408,DTR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,199806,4408,NH2
N,SMILES,ACDLabs,10.04,199806,4408,NH2
[NH2],SMILES,CACTVS,3.341,199806,4408,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,199806,4408,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,199806,4408,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199806,4408,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,199806,4408,NH2
CC1(CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,199823,4409,64T
C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199823,4409,64T
C[C]1(O)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,199823,4409,64T
C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,199823,4409,64T
"InChI=1S/C10H17N2O9P/c1-10(16)4-12(9(15)11-8(10)14)7-2-5(13)6(21-7)3-20-22(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1",InChI,InChI,1.03,199823,4409,64T
KFLPOBSZNOOWQL-MPXCPUAZSA-N,InChIKey,InChI,1.03,199823,4409,64T
O=C1N(CC(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,199823,4409,64T
CC1CN2C1N(C2=O)C3CC(C(O3)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,199824,4409,TA3
C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199824,4409,TA3
C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O,SMILES_CANONICAL,CACTVS,3.341,199824,4409,TA3
C[CH]1CN2[CH]1N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O,SMILES,CACTVS,3.341,199824,4409,TA3
"InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1",InChI,InChI,1.03,199824,4409,TA3
O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,199824,4409,TA3
TXQJFYDCAIBOMW-WUNNTHRKSA-N,InChIKey,InChI,1.03,199824,4409,TA3
CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,199897,4412,PBT
C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,199897,4412,PBT
C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,199897,4412,PBT
C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199897,4412,PBT
"InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-,8-/m1/s1",InChI,InChI,1.03,199897,4412,PBT
O=C1N(CC(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,199897,4412,PBT
PGRQANKWVMVANW-ULAWRXDQSA-N,InChIKey,InChI,1.03,199897,4412,PBT
[Cu+],SMILES,ACDLabs,10.04,199949,4414,CU1
[Cu+],SMILES,CACTVS,3.341,199949,4414,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,199949,4414,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,199949,4414,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199949,4414,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,199949,4414,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,199949,4414,CU1
CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OP(=O)(OCC6C(CC(N3C(=O)NC2=O)O6)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,199968,4415,TTD
C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O[P@@](=O)(OC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,199968,4415,TTD
C[C]12[CH]3[CH]4N([CH]5C[CH](O[P](O)(=O)OC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C,SMILES,CACTVS,3.341,199968,4415,TTD
C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](O[P@](O)(=O)OC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C,SMILES_CANONICAL,CACTVS,3.341,199968,4415,TTD
"InChI=1S/C20H28N4O15P2/c1-19-13-14-20(19,2)16(27)22-18(29)24(14)12-4-8(10(38-12)6-35-40(30,31)32)39-41(33,34)36-5-9-7(25)3-11(37-9)23(13)17(28)21-15(19)26/h7-14,25H,3-6H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)/t7-,8-,9+,10+,11+,12+,13+,14-,19-,20+/m0/s1",InChI,InChI,1.03,199968,4415,TTD
LWAHHJJPLXBMFO-MQBJNLFFSA-N,InChIKey,InChI,1.03,199968,4415,TTD
O=C1NC(=O)C5(C4N1C2OC(C(O)C2)COP(=O)(O)OC6C(OC(N3C(=O)NC(=O)C5(C34)C)C6)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,199968,4415,TTD
N,SMILES,ACDLabs,10.04,200101,4420,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,200101,4420,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,200101,4420,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,200101,4420,NH2
[NH2],SMILES,CACTVS,3.341,200101,4420,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200101,4420,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,200101,4420,NH2
[Zn+2],SMILES,ACDLabs,10.04,200152,4423,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,200152,4423,ZN
[Zn++],SMILES,CACTVS,3.341,200152,4423,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200152,4423,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,200152,4423,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,200152,4423,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,200152,4423,ZN
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,SMILES,OpenEye OEToolkits,1.5.0,200234,4426,BTN
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200234,4426,BTN
"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",InChI,InChI,1.03,200234,4426,BTN
O=C1NC2C(SCC2N1)CCCCC(=O)O,SMILES,ACDLabs,10.04,200234,4426,BTN
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,SMILES_CANONICAL,CACTVS,3.341,200234,4426,BTN
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12,SMILES,CACTVS,3.341,200234,4426,BTN
YBJHBAHKTGYVGT-ZKWXMUAHSA-N,InChIKey,InChI,1.03,200234,4426,BTN
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,200451,4435,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,200451,4435,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,200451,4435,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200451,4435,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,200451,4435,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,200451,4435,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,200451,4435,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,200474,4436,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,200474,4436,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,200474,4436,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200474,4436,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,200474,4436,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,200474,4436,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,200474,4436,HEC
InChI=1S/2Fe.2S,InChI,InChI,1.03,200560,4439,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,200560,4439,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,200560,4439,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,200560,4439,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,200560,4439,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200560,4439,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,200560,4439,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,200588,4440,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,200588,4440,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,200588,4440,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,200588,4440,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,200588,4440,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200588,4440,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,200588,4440,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,200603,4441,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,200603,4441,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,200603,4441,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200603,4441,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,200603,4441,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,200603,4441,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,200603,4441,FES
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,200618,4442,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,200618,4442,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,200618,4442,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200618,4442,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,200618,4442,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,200618,4442,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,200618,4442,FES
O=C(NCCCCC(N)C(=O)O)C,SMILES,ACDLabs,10.04,200653,4444,ALY
CC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,200653,4444,ALY
CC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,200653,4444,ALY
CC(=O)NCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200653,4444,ALY
CC(=O)NCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,200653,4444,ALY
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",InChI,InChI,1.03,200653,4444,ALY
DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,InChI,1.03,200653,4444,ALY
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,200654,4444,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,200654,4444,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,200654,4444,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,200654,4444,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,200654,4444,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,200654,4444,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,200654,4444,FES
InChI=1S/Cd/q+2,InChI,InChI,1.03,201085,4462,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,201085,4462,CD
[Cd+2],SMILES,ACDLabs,10.04,201085,4462,CD
[Cd++],SMILES,CACTVS,3.341,201085,4462,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,201085,4462,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,201085,4462,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201085,4462,CD
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,201139,4464,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201139,4464,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,201139,4464,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201139,4464,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,201139,4464,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,201139,4464,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,201139,4464,HYP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,201140,4464,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201140,4464,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,201140,4464,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201140,4464,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,201140,4464,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,201140,4464,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,201140,4464,DTR
[Cu+],SMILES,ACDLabs,10.04,201157,4465,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,201157,4465,CU1
[Cu+],SMILES,CACTVS,3.341,201157,4465,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201157,4465,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,201157,4465,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,201157,4465,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,201157,4465,CU1
[Cu+],SMILES,ACDLabs,10.04,201181,4466,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,201181,4466,CU1
[Cu+],SMILES,CACTVS,3.341,201181,4466,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201181,4466,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,201181,4466,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,201181,4466,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,201181,4466,CU1
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,201235,4468,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201235,4468,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,201235,4468,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201235,4468,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,201235,4468,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,201235,4468,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,201235,4468,HYP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,201236,4468,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201236,4468,DTR
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,201236,4468,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201236,4468,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,201236,4468,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,201236,4468,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,201236,4468,DTR
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,201251,4469,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201251,4469,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,201251,4469,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,201251,4469,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201251,4469,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,201251,4469,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,201251,4469,HYP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,201252,4469,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201252,4469,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,201252,4469,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,201252,4469,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,201252,4469,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,201252,4469,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201252,4469,DTR
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,201302,4471,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,201302,4471,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,201302,4471,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,201302,4471,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,201302,4471,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,201302,4471,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,201302,4471,HEM
InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2,InChI,InChI,1.03,201335,4472,BF2
JZKFIPKXQBZXMW-UHFFFAOYSA-L,InChIKey,InChI,1.03,201335,4472,BF2
F[Be]F,SMILES,ACDLabs,10.04,201335,4472,BF2
F[Be]F,SMILES,CACTVS,3.341,201335,4472,BF2
[Be](F)F,SMILES,OpenEye OEToolkits,1.5.0,201335,4472,BF2
F[Be]F,SMILES_CANONICAL,CACTVS,3.341,201335,4472,BF2
[Be](F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201335,4472,BF2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,201379,4475,CA
[Ca++],SMILES,CACTVS,3.341,201379,4475,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,201379,4475,CA
[Ca+2],SMILES,ACDLabs,10.04,201379,4475,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,201379,4475,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201379,4475,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,201379,4475,CA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,201395,4476,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,201395,4476,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201395,4476,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,201395,4476,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201395,4476,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,201395,4476,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,201395,4476,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,201410,4477,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,201410,4477,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,201410,4477,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201410,4477,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,201410,4477,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,201410,4477,SEP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,201410,4477,SEP
CC=O,SMILES,CACTVS,3.341,201452,4483,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,201452,4483,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,201452,4483,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201452,4483,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,201452,4483,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,201452,4483,ACE
O=CC,SMILES,ACDLabs,10.04,201452,4483,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201453,4483,NH2
N,SMILES,ACDLabs,10.04,201453,4483,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201453,4483,NH2
[NH2],SMILES,CACTVS,3.341,201453,4483,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201453,4483,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201453,4483,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201453,4483,NH2
CC1(CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,201501,4488,64T
C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201501,4488,64T
C[C]1(O)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,201501,4488,64T
C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,201501,4488,64T
"InChI=1S/C10H17N2O9P/c1-10(16)4-12(9(15)11-8(10)14)7-2-5(13)6(21-7)3-20-22(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1",InChI,InChI,1.03,201501,4488,64T
KFLPOBSZNOOWQL-MPXCPUAZSA-N,InChIKey,InChI,1.03,201501,4488,64T
O=C1N(CC(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,201501,4488,64T
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201517,449,NH2
N,SMILES,ACDLabs,10.04,201517,449,NH2
[NH2],SMILES,CACTVS,3.341,201517,449,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201517,449,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201517,449,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201517,449,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201517,449,NH2
[Ca+2],SMILES,ACDLabs,10.04,201560,4492,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,201560,4492,CA
[Ca++],SMILES,CACTVS,3.341,201560,4492,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201560,4492,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,201560,4492,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,201560,4492,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,201560,4492,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,201676,4498,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,201676,4498,ZN
[Zn++],SMILES,CACTVS,3.341,201676,4498,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,201676,4498,ZN
[Zn+2],SMILES,ACDLabs,10.04,201676,4498,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,201676,4498,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201676,4498,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201704,450,NH2
N,SMILES,ACDLabs,10.04,201704,450,NH2
[NH2],SMILES,CACTVS,3.341,201704,450,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201704,450,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201704,450,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201704,450,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201704,450,NH2
N,SMILES,ACDLabs,10.04,201718,4500,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201718,4500,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201718,4500,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201718,4500,NH2
[NH2],SMILES,CACTVS,3.341,201718,4500,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201718,4500,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201718,4500,NH2
N,SMILES,ACDLabs,10.04,201741,4503,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201741,4503,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201741,4503,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201741,4503,NH2
[NH2],SMILES,CACTVS,3.341,201741,4503,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201741,4503,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201741,4503,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201821,451,NH2
N,SMILES,ACDLabs,10.04,201821,451,NH2
[NH2],SMILES,CACTVS,3.341,201821,451,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201821,451,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201821,451,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201821,451,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201821,451,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,201868,4514,CA
[Ca++],SMILES,CACTVS,3.341,201868,4514,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,201868,4514,CA
[Ca+2],SMILES,ACDLabs,10.04,201868,4514,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,201868,4514,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201868,4514,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,201868,4514,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,201941,452,NH2
N,SMILES,ACDLabs,10.04,201941,452,NH2
[NH2],SMILES,CACTVS,3.341,201941,452,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,201941,452,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,201941,452,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201941,452,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,201941,452,NH2
[Ca+2],SMILES,ACDLabs,10.04,201978,4524,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,201978,4524,CA
[Ca++],SMILES,CACTVS,3.341,201978,4524,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,201978,4524,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,201978,4524,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,201978,4524,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,201978,4524,CA
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,202048,4528,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,202048,4528,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,202048,4528,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202048,4528,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,202048,4528,PO4
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,202048,4528,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,202048,4528,PO4
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202070,453,NH2
N,SMILES,ACDLabs,10.04,202070,453,NH2
[NH2],SMILES,CACTVS,3.341,202070,453,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202070,453,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202070,453,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202070,453,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202070,453,NH2
C1C(C(OC1N2C=CC(=O)NC2=O)CO)O,SMILES,OpenEye OEToolkits,1.5.0,202085,4536,DUR
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202085,4536,DUR
"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,202085,4536,DUR
MXHRCPNRJAMMIM-SHYZEUOFSA-N,InChIKey,InChI,1.03,202085,4536,DUR
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,202085,4536,DUR
OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,202085,4536,DUR
OC[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,202085,4536,DUR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202107,454,NH2
N,SMILES,ACDLabs,10.04,202107,454,NH2
[NH2],SMILES,CACTVS,3.341,202107,454,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202107,454,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202107,454,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202107,454,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202107,454,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202134,4541,NH2
N,SMILES,ACDLabs,10.04,202134,4541,NH2
[NH2],SMILES,CACTVS,3.341,202134,4541,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202134,4541,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202134,4541,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202134,4541,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202134,4541,NH2
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,202152,4542,DU
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202152,4542,DU
"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,202152,4542,DU
JSRLJPSBLDHEIO-SHYZEUOFSA-N,InChIKey,InChI,1.03,202152,4542,DU
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,202152,4542,DU
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,202152,4542,DU
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,202152,4542,DU
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,202175,4547,T3P
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,202175,4547,T3P
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,202175,4547,T3P
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202175,4547,T3P
"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,202175,4547,T3P
O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO,SMILES,ACDLabs,10.04,202175,4547,T3P
XXYIANZGUOSQHY-XLPZGREQSA-N,InChIKey,InChI,1.03,202175,4547,T3P
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202203,455,NH2
N,SMILES,ACDLabs,10.04,202203,455,NH2
[NH2],SMILES,CACTVS,3.341,202203,455,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202203,455,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202203,455,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202203,455,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202203,455,NH2
N,SMILES,ACDLabs,10.04,202253,4552,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202253,4552,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202253,4552,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202253,4552,NH2
[NH2],SMILES,CACTVS,3.341,202253,4552,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202253,4552,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202253,4552,NH2
InChI=1S/Mg/q+2,InChI,InChI,1.03,202275,4553,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,202275,4553,MG
[Mg++],SMILES,CACTVS,3.341,202275,4553,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,202275,4553,MG
[Mg+2],SMILES,ACDLabs,10.04,202275,4553,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,202275,4553,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202275,4553,MG
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,202304,4554,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,202304,4554,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202304,4554,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,202304,4554,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,202304,4554,NDP
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,202304,4554,NDP
[Zn+2],SMILES,ACDLabs,10.04,202424,4559,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,202424,4559,ZN
[Zn++],SMILES,CACTVS,3.341,202424,4559,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202424,4559,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,202424,4559,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,202424,4559,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,202424,4559,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202450,456,NH2
N,SMILES,ACDLabs,10.04,202450,456,NH2
[NH2],SMILES,CACTVS,3.341,202450,456,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202450,456,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202450,456,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202450,456,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202450,456,NH2
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO,SMILES,OpenEye OEToolkits,1.5.0,202593,4565,I52
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO,SMILES_CANONICAL,CACTVS,3.341,202593,4565,I52
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[CH](C(C)C)C(=O)NO,SMILES,CACTVS,3.341,202593,4565,I52
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202593,4565,I52
"InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1",InChI,InChI,1.03,202593,4565,I52
O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C,SMILES,ACDLabs,10.04,202593,4565,I52
YJNCFXPJICILOK-HHHXNRCGSA-N,InChIKey,InChI,1.03,202593,4565,I52
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,202618,4566,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,202618,4566,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,202618,4566,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202618,4566,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,202618,4566,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,202618,4566,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,202618,4566,FES
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202695,457,NH2
N,SMILES,ACDLabs,10.04,202695,457,NH2
[NH2],SMILES,CACTVS,3.341,202695,457,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202695,457,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202695,457,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202695,457,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202695,457,NH2
[Zn+2],SMILES,ACDLabs,10.04,202727,4571,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,202727,4571,ZN
[Zn++],SMILES,CACTVS,3.341,202727,4571,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202727,4571,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,202727,4571,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,202727,4571,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,202727,4571,ZN
"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1",InChI,InChI,1.03,202802,4575,NOV
YJQPYGGHQPGBLI-KGSXXDOSSA-N,InChIKey,InChI,1.03,202802,4575,NOV
O=C(c1ccc(O)c(c1)C\C=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C,SMILES,ACDLabs,12.01,202802,4575,NOV
CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C,SMILES,CACTVS,3.370,202802,4575,NOV
Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O,SMILES,OpenEye OEToolkits,1.7.0,202802,4575,NOV
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C,SMILES_CANONICAL,CACTVS,3.370,202802,4575,NOV
Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,202802,4575,NOV
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,202824,4576,A
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,202824,4576,A
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,202824,4576,A
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,202824,4576,A
UDMBCSSLTHHNCD-KQYNXXCUSA-N,InChIKey,InChI,1.03,202824,4576,A
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,202824,4576,A
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202824,4576,A
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,202886,4578,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202886,4578,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,202886,4578,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,202886,4578,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,202886,4578,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,202886,4578,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,202886,4578,HEC
InChI=1S/Zn/q+2,InChI,InChI,1.03,202915,4579,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,202915,4579,ZN
[Zn+2],SMILES,ACDLabs,10.04,202915,4579,ZN
[Zn++],SMILES,CACTVS,3.341,202915,4579,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,202915,4579,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,202915,4579,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202915,4579,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,202948,458,NH2
N,SMILES,ACDLabs,10.04,202948,458,NH2
[NH2],SMILES,CACTVS,3.341,202948,458,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,202948,458,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,202948,458,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,202948,458,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,202948,458,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203142,459,NH2
N,SMILES,ACDLabs,10.04,203142,459,NH2
[NH2],SMILES,CACTVS,3.341,203142,459,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203142,459,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203142,459,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203142,459,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203142,459,NH2
O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)C(O)C1OP(=O)(O)O)(O)O,SMILES,ACDLabs,10.04,203196,4592,PT5
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC,SMILES_CANONICAL,CACTVS,3.341,203196,4592,PT5
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,SMILES,CACTVS,3.341,203196,4592,PT5
CCCCCCCCCCCCCCCCCC(=O)OCC(CO[P@@](=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203196,4592,PT5
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,SMILES,OpenEye OEToolkits,1.5.0,203196,4592,PT5
"InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,19-17+,24-22+,30-28+/t39?,42-,43+,44+,45-,46-,47-/m1/s1",InChI,InChI,1.03,203196,4592,PT5
CNWINRVXAYPOMW-IJHFYCNNSA-N,InChIKey,InChI,1.03,203196,4592,PT5
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203355,460,NH2
N,SMILES,ACDLabs,10.04,203355,460,NH2
[NH2],SMILES,CACTVS,3.341,203355,460,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203355,460,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203355,460,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203355,460,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203355,460,NH2
[Zn+2],SMILES,ACDLabs,10.04,203370,4600,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,203370,4600,ZN
[Zn++],SMILES,CACTVS,3.341,203370,4600,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203370,4600,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,203370,4600,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,203370,4600,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,203370,4600,ZN
CCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,203385,4601,DIV
CC[C@@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,203385,4601,DIV
CC[C@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203385,4601,DIV
CC[C](C)(N)C(O)=O,SMILES,CACTVS,3.341,203385,4601,DIV
GCHPUFAZSONQIV-RXMQYKEDSA-N,InChIKey,InChI,1.03,203385,4601,DIV
"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1",InChI,InChI,1.03,203385,4601,DIV
O=C(O)C(N)(C)CC,SMILES,ACDLabs,10.04,203385,4601,DIV
CC=O,SMILES,CACTVS,3.341,203386,4601,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,203386,4601,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,203386,4601,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203386,4601,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,203386,4601,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,203386,4601,ACE
O=CC,SMILES,ACDLabs,10.04,203386,4601,ACE
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,203387,4601,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203387,4601,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,203387,4601,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,203387,4601,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,203387,4601,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,203387,4601,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,203387,4601,AIB
"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",InChI,InChI,1.03,203388,4601,PHL
N[C@H](CO)Cc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,203388,4601,PHL
N[CH](CO)Cc1ccccc1,SMILES,CACTVS,3.341,203388,4601,PHL
OCC(N)Cc1ccccc1,SMILES,ACDLabs,10.04,203388,4601,PHL
STVVMTBJNDTZBF-VIFPVBQESA-N,InChIKey,InChI,1.03,203388,4601,PHL
c1ccc(cc1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,203388,4601,PHL
c1ccc(cc1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203388,4601,PHL
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,203389,4601,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203389,4601,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,203389,4601,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,203389,4601,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,203389,4601,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,203389,4601,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,203389,4601,HYP
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,203409,4602,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,203409,4602,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,203409,4602,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,203409,4602,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,203409,4602,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,203409,4602,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,203409,4602,HEM
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,203446,4604,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,203446,4604,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,203446,4604,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,203446,4604,AIB
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,203446,4604,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,203446,4604,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203446,4604,AIB
"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1",InChI,InChI,1.03,203447,4604,DIV
GCHPUFAZSONQIV-RXMQYKEDSA-N,InChIKey,InChI,1.03,203447,4604,DIV
O=C(O)C(N)(C)CC,SMILES,ACDLabs,10.04,203447,4604,DIV
CC[C](C)(N)C(O)=O,SMILES,CACTVS,3.341,203447,4604,DIV
CCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,203447,4604,DIV
CC[C@@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,203447,4604,DIV
CC[C@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203447,4604,DIV
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,203448,4604,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,203448,4604,ACE
O=CC,SMILES,ACDLabs,10.04,203448,4604,ACE
CC=O,SMILES,CACTVS,3.341,203448,4604,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,203448,4604,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,203448,4604,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203448,4604,ACE
"InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1",InChI,InChI,1.03,203449,4604,TPL
UDQCRUSSQAXPJY-VIFPVBQESA-N,InChIKey,InChI,1.03,203449,4604,TPL
OCC(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,203449,4604,TPL
N[CH](CO)Cc1c[nH]c2ccccc12,SMILES,CACTVS,3.341,203449,4604,TPL
c1ccc2c(c1)c(c[nH]2)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,203449,4604,TPL
N[C@H](CO)Cc1c[nH]c2ccccc12,SMILES_CANONICAL,CACTVS,3.341,203449,4604,TPL
c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203449,4604,TPL
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203499,461,NH2
N,SMILES,ACDLabs,10.04,203499,461,NH2
[NH2],SMILES,CACTVS,3.341,203499,461,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203499,461,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203499,461,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203499,461,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203499,461,NH2
C(C(C(=O)C(=O)O)N)C(F)F,SMILES,OpenEye OEToolkits,1.5.0,203598,4617,FKI
C([C@@H](C(=O)C(=O)O)N)C(F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203598,4617,FKI
"InChI=1S/C5H7F2NO3/c6-3(7)1-2(8)4(9)5(10)11/h2-3H,1,8H2,(H,10,11)/t2-/m0/s1",InChI,InChI,1.03,203598,4617,FKI
N[C@@H](CC(F)F)C(=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,203598,4617,FKI
N[CH](CC(F)F)C(=O)C(O)=O,SMILES,CACTVS,3.341,203598,4617,FKI
O=C(C(=O)O)C(N)CC(F)F,SMILES,ACDLabs,10.04,203598,4617,FKI
SIDURDZMYAFRSX-REOHCLBHSA-N,InChIKey,InChI,1.03,203598,4617,FKI
InChI=1S/Zn/q+2,InChI,InChI,1.03,203599,4617,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,203599,4617,ZN
[Zn++],SMILES,CACTVS,3.341,203599,4617,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,203599,4617,ZN
[Zn+2],SMILES,ACDLabs,10.04,203599,4617,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,203599,4617,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203599,4617,ZN
[Zn+2],SMILES,ACDLabs,10.04,203629,4619,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,203629,4619,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,203629,4619,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,203629,4619,ZN
[Zn++],SMILES,CACTVS,3.341,203629,4619,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203629,4619,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,203629,4619,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203648,462,NH2
N,SMILES,ACDLabs,10.04,203648,462,NH2
[NH2],SMILES,CACTVS,3.341,203648,462,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203648,462,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203648,462,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203648,462,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203648,462,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,203676,4621,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,203676,4621,ZN
[Zn++],SMILES,CACTVS,3.341,203676,4621,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,203676,4621,ZN
[Zn+2],SMILES,ACDLabs,10.04,203676,4621,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,203676,4621,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203676,4621,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203736,463,NH2
N,SMILES,ACDLabs,10.04,203736,463,NH2
[NH2],SMILES,CACTVS,3.341,203736,463,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203736,463,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203736,463,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203736,463,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203736,463,NH2
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,203751,4630,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,203751,4630,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,203751,4630,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,203751,4630,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,203751,4630,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,203751,4630,NAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,203751,4630,NAG
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203920,464,NH2
N,SMILES,ACDLabs,10.04,203920,464,NH2
[NH2],SMILES,CACTVS,3.341,203920,464,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203920,464,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203920,464,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203920,464,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203920,464,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,203934,4640,NH2
N,SMILES,ACDLabs,10.04,203934,4640,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,203934,4640,NH2
[NH2],SMILES,CACTVS,3.341,203934,4640,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,203934,4640,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,203934,4640,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,203934,4640,NH2
[Zn+2],SMILES,ACDLabs,10.04,204000,4644,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,204000,4644,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,204000,4644,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,204000,4644,ZN
[Zn++],SMILES,CACTVS,3.341,204000,4644,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204000,4644,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,204000,4644,ZN
c1nc(c2c(n1)n(cn2)C3CC(C(C3)O)COP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,204040,4646,2AR
c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](C3)O)COP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204040,4646,2AR
CPNSCNMQNFIEIV-PRJMDXOYSA-N,InChIKey,InChI,1.03,204040,4646,2AR
"InChI=1S/C11H16N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(8(17)2-7)3-21-22(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7-,8+/m1/s1",InChI,InChI,1.03,204040,4646,2AR
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3,SMILES_CANONICAL,CACTVS,3.341,204040,4646,2AR
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3,SMILES,CACTVS,3.341,204040,4646,2AR
O=P(O)(O)OCC3CC(n1c2ncnc(c2nc1)N)CC3O,SMILES,ACDLabs,10.04,204040,4646,2AR
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,204041,4646,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,204041,4646,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204041,4646,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,204041,4646,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,204041,4646,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,204041,4646,8OG
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,204041,4646,8OG
GFANZDFKCCJYRF-NSISKUIASA-N,InChIKey,InChI,1.03,204063,4647,BAP
"InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1",InChI,InChI,1.03,204063,4647,BAP
OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O,SMILES,ACDLabs,10.04,204063,4647,BAP
O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,204063,4647,BAP
O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O,SMILES,CACTVS,3.341,204063,4647,BAP
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O,SMILES,OpenEye OEToolkits,1.5.0,204063,4647,BAP
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204063,4647,BAP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204120,465,NH2
N,SMILES,ACDLabs,10.04,204120,465,NH2
[NH2],SMILES,CACTVS,3.341,204120,465,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204120,465,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204120,465,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204120,465,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204120,465,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204239,466,NH2
N,SMILES,ACDLabs,10.04,204239,466,NH2
[NH2],SMILES,CACTVS,3.341,204239,466,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204239,466,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204239,466,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204239,466,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204239,466,NH2
"InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1",InChI,InChI,1.03,204306,4666,SNR
AINAXQHKYSZESH-HAFWLYHUSA-N,InChIKey,InChI,1.03,204306,4666,SNR
O=C1NC2C(SCC2N1)CCCC(=O)O,SMILES,ACDLabs,10.04,204306,4666,SNR
OC(=O)CCC[CH]1SC[CH]2NC(=O)N[CH]12,SMILES,CACTVS,3.341,204306,4666,SNR
C1C2C(C(S1)CCCC(=O)O)NC(=O)N2,SMILES,OpenEye OEToolkits,1.5.0,204306,4666,SNR
OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,SMILES_CANONICAL,CACTVS,3.341,204306,4666,SNR
C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204306,4666,SNR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204363,467,NH2
N,SMILES,ACDLabs,10.04,204363,467,NH2
[NH2],SMILES,CACTVS,3.341,204363,467,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204363,467,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204363,467,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204363,467,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204363,467,NH2
O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C,SMILES,ACDLabs,10.04,204414,4673,GCH
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES_CANONICAL,CACTVS,3.341,204414,4673,GCH
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C,SMILES,CACTVS,3.341,204414,4673,GCH
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204414,4673,GCH
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,SMILES,OpenEye OEToolkits,1.5.0,204414,4673,GCH
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",InChI,InChI,1.03,204414,4673,GCH
RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,InChI,1.03,204414,4673,GCH
InChI=1S/Zn/q+2,InChI,InChI,1.03,204478,4677,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,204478,4677,ZN
[Zn++],SMILES,CACTVS,3.341,204478,4677,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,204478,4677,ZN
[Zn+2],SMILES,ACDLabs,10.04,204478,4677,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,204478,4677,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204478,4677,ZN
"InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)",InChI,InChI,1.03,204513,4679,WAY
AINJYWXKBKRQSX-UHFFFAOYSA-N,InChIKey,InChI,1.03,204513,4679,WAY
O=C(NO)c3cccc(c3N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C,SMILES,ACDLabs,10.04,204513,4679,WAY
COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO,SMILES,CACTVS,3.341,204513,4679,WAY
Cc1cccc(c1N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO,SMILES,OpenEye OEToolkits,1.5.0,204513,4679,WAY
COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO,SMILES_CANONICAL,CACTVS,3.341,204513,4679,WAY
Cc1cccc(c1N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204513,4679,WAY
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204528,468,NH2
N,SMILES,ACDLabs,10.04,204528,468,NH2
[NH2],SMILES,CACTVS,3.341,204528,468,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204528,468,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204528,468,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204528,468,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204528,468,NH2
OC/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,204580,4682,RTL
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.341,204580,4682,RTL
CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.341,204580,4682,RTL
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=CCO)C)\C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204580,4682,RTL
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C,SMILES,OpenEye OEToolkits,1.5.0,204580,4682,RTL
"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,204580,4682,RTL
FPIPGXGPPPQFEQ-OVSJKPMPSA-N,InChIKey,InChI,1.03,204580,4682,RTL
[Cd+2],SMILES,ACDLabs,10.04,204621,4684,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,204621,4684,CD
[Cd++],SMILES,CACTVS,3.341,204621,4684,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204621,4684,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,204621,4684,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,204621,4684,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,204621,4684,CD
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204731,469,NH2
N,SMILES,ACDLabs,10.04,204731,469,NH2
[NH2],SMILES,CACTVS,3.341,204731,469,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204731,469,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204731,469,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204731,469,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204731,469,NH2
O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,204745,4692,5MC
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,204745,4692,5MC
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N,SMILES,CACTVS,3.341,204745,4692,5MC
CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204745,4692,5MC
CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,204745,4692,5MC
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,205036,4708,ZN
"InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1",InChI,InChI,1.03,204745,4692,5MC
NJQONZSFUKNYOY-JXOAFFINSA-N,InChIKey,InChI,1.03,204745,4692,5MC
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,204746,4692,DU
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,204746,4692,DU
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,204746,4692,DU
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204746,4692,DU
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,204746,4692,DU
"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,204746,4692,DU
JSRLJPSBLDHEIO-SHYZEUOFSA-N,InChIKey,InChI,1.03,204746,4692,DU
"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,204747,4692,CH
ULTJSGLMABORQB-XVFCMESISA-O,InChIKey,InChI,1.03,204747,4692,CH
O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,204747,4692,CH
NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1,SMILES,CACTVS,3.341,204747,4692,CH
C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,204747,4692,CH
NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,204747,4692,CH
C1=C(NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204747,4692,CH
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C,SMILES,OpenEye OEToolkits,1.7.2,204783,4695,HEA
Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,204783,4695,HEA
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,204783,4695,HEA
CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O,SMILES,CACTVS,3.370,204783,4695,HEA
"InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1",InChI,InChI,1.03,204783,4695,HEA
O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C,SMILES,ACDLabs,12.01,204783,4695,HEA
ZGGYGTCPXNDTRV-PRYGPKJJSA-L,InChIKey,InChI,1.03,204783,4695,HEA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204863,470,NH2
N,SMILES,ACDLabs,10.04,204863,470,NH2
[NH2],SMILES,CACTVS,3.341,204863,470,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204863,470,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204863,470,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204863,470,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204863,470,NH2
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,204878,4700,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,204878,4700,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,204878,4700,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204878,4700,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,204878,4700,GNP
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,204878,4700,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,204878,4700,GNP
CC=O,SMILES,CACTVS,3.341,204922,4702,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,204922,4702,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,204922,4702,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204922,4702,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,204922,4702,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,204922,4702,ACE
O=CC,SMILES,ACDLabs,10.04,204922,4702,ACE
N,SMILES,ACDLabs,10.04,204923,4702,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,204923,4702,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,204923,4702,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,204923,4702,NH2
[NH2],SMILES,CACTVS,3.341,204923,4702,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204923,4702,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,204923,4702,NH2
[Ca+2],SMILES,ACDLabs,10.04,204924,4702,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,204924,4702,CA
[Ca++],SMILES,CACTVS,3.341,204924,4702,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,204924,4702,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,204924,4702,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,204924,4702,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,204924,4702,CA
[Zn+2],SMILES,ACDLabs,10.04,205007,4707,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,205007,4707,ZN
[Zn++],SMILES,CACTVS,3.341,205007,4707,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205007,4707,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,205007,4707,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,205007,4707,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,205007,4707,ZN
[Zn+2],SMILES,ACDLabs,10.04,205036,4708,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,205036,4708,ZN
[Zn++],SMILES,CACTVS,3.341,205036,4708,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205036,4708,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,205036,4708,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,205036,4708,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,205063,4709,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,205063,4709,ZN
[Zn++],SMILES,CACTVS,3.341,205063,4709,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,205063,4709,ZN
[Zn+2],SMILES,ACDLabs,10.04,205063,4709,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,205063,4709,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205063,4709,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,205087,471,NH2
N,SMILES,ACDLabs,10.04,205087,471,NH2
[NH2],SMILES,CACTVS,3.341,205087,471,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,205087,471,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,205087,471,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205087,471,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,205087,471,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,205106,4710,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,205106,4710,ZN
[Zn++],SMILES,CACTVS,3.341,205106,4710,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,205106,4710,ZN
[Zn+2],SMILES,ACDLabs,10.04,205106,4710,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,205106,4710,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205106,4710,ZN
C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,SMILES,OpenEye OEToolkits,1.5.0,205150,4712,SCR
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205150,4712,SCR
"InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",InChI,InChI,1.03,205150,4712,SCR
O=S(=O)(O)OC1C(OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O)OC2(OC(C(OS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O,SMILES,ACDLabs,10.04,205150,4712,SCR
O[S](=O)(=O)OC[C@H]1O[C@H](O[C@]2(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O,SMILES_CANONICAL,CACTVS,3.341,205150,4712,SCR
O[S](=O)(=O)OC[CH]1O[CH](O[C]2(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O,SMILES,CACTVS,3.341,205150,4712,SCR
WEPNHBQBLCNOBB-UGDNZRGBSA-N,InChIKey,InChI,1.03,205150,4712,SCR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,205303,472,NH2
N,SMILES,ACDLabs,10.04,205303,472,NH2
[NH2],SMILES,CACTVS,3.341,205303,472,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,205303,472,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,205303,472,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205303,472,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,205303,472,NH2
C1C(C(C(C=C1C(=O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,205355,4722,SKM
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205355,4722,SKM
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",InChI,InChI,1.03,205355,4722,SKM
JXOHGGNKMLTUBP-HSUXUTPPSA-N,InChIKey,InChI,1.03,205355,4722,SKM
O=C(O)C1=CC(O)C(O)C(O)C1,SMILES,ACDLabs,10.04,205355,4722,SKM
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,205355,4722,SKM
O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O,SMILES,CACTVS,3.341,205355,4722,SKM
[Cd+2],SMILES,ACDLabs,10.04,205415,4725,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,205415,4725,CD
[Cd++],SMILES,CACTVS,3.341,205415,4725,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205415,4725,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,205415,4725,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,205415,4725,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,205415,4725,CD
[Ca+2],SMILES,ACDLabs,10.04,205502,4729,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,205502,4729,CA
[Ca++],SMILES,CACTVS,3.341,205502,4729,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205502,4729,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,205502,4729,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,205502,4729,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,205502,4729,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,205530,473,NH2
N,SMILES,ACDLabs,10.04,205530,473,NH2
[NH2],SMILES,CACTVS,3.341,205530,473,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,205530,473,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,205530,473,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205530,473,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,205530,473,NH2
[Cu++],SMILES,CACTVS,3.341,205697,4738,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,205697,4738,CU
[Cu+2],SMILES,ACDLabs,10.04,205697,4738,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,205697,4738,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205697,4738,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,205697,4738,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,205697,4738,CU
[Cu+],SMILES,ACDLabs,10.04,205698,4738,CU1
[Cu+],SMILES,CACTVS,3.341,205698,4738,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,205698,4738,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,205698,4738,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205698,4738,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,205698,4738,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,205698,4738,CU1
[Ca+2],SMILES,ACDLabs,10.04,205716,4739,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,205716,4739,CA
[Ca++],SMILES,CACTVS,3.341,205716,4739,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205716,4739,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,205716,4739,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,205716,4739,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,205716,4739,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,205739,474,NH2
N,SMILES,ACDLabs,10.04,205739,474,NH2
[NH2],SMILES,CACTVS,3.341,205739,474,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,205739,474,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,205739,474,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205739,474,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,205739,474,NH2
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,205845,4743,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,205845,4743,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,205845,4743,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205845,4743,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,205845,4743,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,205845,4743,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,205845,4743,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,205874,4744,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,205874,4744,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,205874,4744,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205874,4744,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,205874,4744,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,205874,4744,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,205874,4744,HEC
O=C(OC1C(OC(O)CC1(O)C)C)C,SMILES,ACDLabs,10.04,205912,4746,1AR
C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.341,205912,4746,1AR
C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O,SMILES,CACTVS,3.341,205912,4746,1AR
C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205912,4746,1AR
CC1C(C(CC(O1)O)(C)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,205912,4746,1AR
"InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1",InChI,InChI,1.03,205912,4746,1AR
YJOQPCPEUGDGFS-ZITKLIBNSA-N,InChIKey,InChI,1.03,205912,4746,1AR
O(C1C(OC(O)CC1O)C)C,SMILES,ACDLabs,10.04,205913,4746,1GL
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,205913,4746,1GL
CO[CH]1[CH](C)O[CH](O)C[CH]1O,SMILES,CACTVS,3.341,205913,4746,1GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205913,4746,1GL
CC1C(C(CC(O1)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,205913,4746,1GL
"InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1",InChI,InChI,1.03,205913,4746,1GL
CDRBUGSWTNDUSM-JWXFUTCRSA-N,InChIKey,InChI,1.03,205913,4746,1GL
O=C(OC1C(OC(O)CC1O)C)C,SMILES,ACDLabs,10.04,205914,4746,2GL
C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.341,205914,4746,2GL
C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O,SMILES,CACTVS,3.341,205914,4746,2GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205914,4746,2GL
CC1C(C(CC(O1)O)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,205914,4746,2GL
"InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7+,8+/m1/s1",InChI,InChI,1.03,205914,4746,2GL
VJCDYXNEQSTOMG-GVYWOMJSSA-N,InChIKey,InChI,1.03,205914,4746,2GL
OC1C(OC(O)CC1O)C,SMILES,ACDLabs,10.04,205915,4746,DDA
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,205915,4746,DDA
C[CH]1O[CH](O)C[CH](O)[CH]1O,SMILES,CACTVS,3.341,205915,4746,DDA
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205915,4746,DDA
CC1C(C(CC(O1)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,205915,4746,DDA
"InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1",InChI,InChI,1.03,205915,4746,DDA
FDWRIIDFYSUTDP-KVTDHHQDSA-N,InChIKey,InChI,1.03,205915,4746,DDA
O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3,SMILES,ACDLabs,10.04,205916,4746,DXB
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O,SMILES_CANONICAL,CACTVS,3.341,205916,4746,DXB
CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O,SMILES,CACTVS,3.341,205916,4746,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205916,4746,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,205916,4746,DXB
"InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1",InChI,InChI,1.03,205916,4746,DXB
XBKVKSRQTHGEJA-LAHPPJGFSA-N,InChIKey,InChI,1.03,205916,4746,DXB
[Co+2],SMILES,ACDLabs,10.04,205917,4746,CO
[Co++],SMILES_CANONICAL,CACTVS,3.341,205917,4746,CO
[Co++],SMILES,CACTVS,3.341,205917,4746,CO
[Co+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205917,4746,CO
[Co+2],SMILES,OpenEye OEToolkits,1.5.0,205917,4746,CO
InChI=1S/Co/q+2,InChI,InChI,1.03,205917,4746,CO
XLJKHNWPARRRJB-UHFFFAOYSA-N,InChIKey,InChI,1.03,205917,4746,CO
CC=O,SMILES,CACTVS,3.341,205959,4747,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,205959,4747,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,205959,4747,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205959,4747,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,205959,4747,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,205959,4747,ACE
O=CC,SMILES,ACDLabs,10.04,205959,4747,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,205960,4747,NH2
N,SMILES,ACDLabs,10.04,205960,4747,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,205960,4747,NH2
[NH2],SMILES,CACTVS,3.341,205960,4747,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,205960,4747,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,205960,4747,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,205960,4747,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,206048,475,NH2
N,SMILES,ACDLabs,10.04,206048,475,NH2
[NH2],SMILES,CACTVS,3.341,206048,475,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,206048,475,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,206048,475,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206048,475,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,206048,475,NH2
O=C(OC1C(OC(O)CC1(O)C)C)C,SMILES,ACDLabs,10.04,206135,4753,1AR
C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.341,206135,4753,1AR
C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O,SMILES,CACTVS,3.341,206135,4753,1AR
C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206135,4753,1AR
CC1C(C(CC(O1)O)(C)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,206135,4753,1AR
"InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1",InChI,InChI,1.03,206135,4753,1AR
YJOQPCPEUGDGFS-ZITKLIBNSA-N,InChIKey,InChI,1.03,206135,4753,1AR
O(C1C(OC(O)CC1O)C)C,SMILES,ACDLabs,10.04,206136,4753,1GL
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,206136,4753,1GL
CO[CH]1[CH](C)O[CH](O)C[CH]1O,SMILES,CACTVS,3.341,206136,4753,1GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206136,4753,1GL
CC1C(C(CC(O1)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,206136,4753,1GL
"InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1",InChI,InChI,1.03,206136,4753,1GL
CDRBUGSWTNDUSM-JWXFUTCRSA-N,InChIKey,InChI,1.03,206136,4753,1GL
O=C(OC1C(OC(O)CC1O)C)C,SMILES,ACDLabs,10.04,206137,4753,2GL
C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1OC(C)=O,SMILES_CANONICAL,CACTVS,3.341,206137,4753,2GL
C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O,SMILES,CACTVS,3.341,206137,4753,2GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206137,4753,2GL
CC1C(C(CC(O1)O)O)OC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,206137,4753,2GL
"InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7+,8+/m1/s1",InChI,InChI,1.03,206137,4753,2GL
VJCDYXNEQSTOMG-GVYWOMJSSA-N,InChIKey,InChI,1.03,206137,4753,2GL
OC1C(OC(O)CC1O)C,SMILES,ACDLabs,10.04,206138,4753,DDA
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,206138,4753,DDA
C[CH]1O[CH](O)C[CH](O)[CH]1O,SMILES,CACTVS,3.341,206138,4753,DDA
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206138,4753,DDA
CC1C(C(CC(O1)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,206138,4753,DDA
"InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1",InChI,InChI,1.03,206138,4753,DDA
FDWRIIDFYSUTDP-KVTDHHQDSA-N,InChIKey,InChI,1.03,206138,4753,DDA
O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3,SMILES,ACDLabs,10.04,206139,4753,DXB
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O,SMILES_CANONICAL,CACTVS,3.341,206139,4753,DXB
CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O,SMILES,CACTVS,3.341,206139,4753,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206139,4753,DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC,SMILES,OpenEye OEToolkits,1.5.0,206139,4753,DXB
"InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1",InChI,InChI,1.03,206139,4753,DXB
XBKVKSRQTHGEJA-LAHPPJGFSA-N,InChIKey,InChI,1.03,206139,4753,DXB
[Zn+2],SMILES,ACDLabs,10.04,206140,4753,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,206140,4753,ZN
[Zn++],SMILES,CACTVS,3.341,206140,4753,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206140,4753,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,206140,4753,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,206140,4753,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,206140,4753,ZN
[Cd++],SMILES,CACTVS,3.341,206162,4754,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,206162,4754,CD
[Cd+2],SMILES,ACDLabs,10.04,206162,4754,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,206162,4754,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206162,4754,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,206162,4754,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,206162,4754,CD
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,206245,4759,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,206245,4759,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,206245,4759,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,206245,4759,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,206245,4759,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,206245,4759,HEM
[Cu+],SMILES,CACTVS,3.341,208370,4859,CU1
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,206245,4759,HEM
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,206300,4761,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206300,4761,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,206300,4761,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,206300,4761,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,206300,4761,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,206300,4761,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,206300,4761,HEC
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,206465,4770,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,206465,4770,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,206465,4770,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,206465,4770,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,206465,4770,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,206465,4770,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206465,4770,GDP
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,206590,4777,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,206590,4777,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,206590,4777,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206590,4777,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,206590,4777,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,206590,4777,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,206590,4777,HEC
"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,206624,4778,GNP
UQABYHGXWYXDTK-UUOKFMHZSA-N,InChIKey,InChI,1.03,206624,4778,GNP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,206624,4778,GNP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,206624,4778,GNP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,206624,4778,GNP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,206624,4778,GNP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206624,4778,GNP
[Ca+2],SMILES,ACDLabs,10.04,206731,4782,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,206731,4782,CA
[Ca++],SMILES,CACTVS,3.341,206731,4782,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206731,4782,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,206731,4782,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,206731,4782,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,206731,4782,CA
[Zn+2],SMILES,ACDLabs,10.04,206791,4786,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,206791,4786,ZN
[Zn++],SMILES,CACTVS,3.341,206791,4786,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206791,4786,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,206791,4786,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,206791,4786,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,206791,4786,ZN
O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCS(C)C)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N,SMILES,ACDLabs,10.04,206792,4786,BLM
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C,SMILES_CANONICAL,CACTVS,3.341,206792,4786,BLM
C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C,SMILES,CACTVS,3.341,206792,4786,BLM
Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206792,4786,BLM
Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O,SMILES,OpenEye OEToolkits,1.5.0,206792,4786,BLM
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,207283,4805,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,207283,4805,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,207283,4805,HEC
"InChI=1S/C55H85N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81,96H,7-13,15-16,56H2,1-6H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1",InChI,InChI,1.03,206792,4786,BLM
ZGCQRJQBETWECF-UAPAGMARSA-N,InChIKey,InChI,1.03,206792,4786,BLM
[Zn+2],SMILES,ACDLabs,10.04,206874,4789,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,206874,4789,ZN
[Zn++],SMILES,CACTVS,3.341,206874,4789,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,206874,4789,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,206874,4789,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,206874,4789,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,206874,4789,ZN
[Ca+2],SMILES,ACDLabs,10.04,207100,4798,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,207100,4798,CA
[Ca++],SMILES,CACTVS,3.341,207100,4798,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207100,4798,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,207100,4798,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,207100,4798,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,207100,4798,CA
CC=O,SMILES,CACTVS,3.341,207119,4799,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,207119,4799,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,207119,4799,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207119,4799,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,207119,4799,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,207119,4799,ACE
O=CC,SMILES,ACDLabs,10.04,207119,4799,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,207120,4799,NH2
N,SMILES,ACDLabs,10.04,207120,4799,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,207120,4799,NH2
[NH2],SMILES,CACTVS,3.341,207120,4799,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,207120,4799,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,207120,4799,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207120,4799,NH2
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,207163,4800,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,207163,4800,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,207163,4800,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,207163,4800,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,207163,4800,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,207163,4800,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207163,4800,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,207188,4801,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,207188,4801,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,207188,4801,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,207188,4801,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,207188,4801,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,207188,4801,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207188,4801,HEC
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207236,4803,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207236,4803,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207236,4803,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207236,4803,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207236,4803,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207236,4803,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207236,4803,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207282,4805,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207282,4805,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207282,4805,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207282,4805,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207282,4805,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207282,4805,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207282,4805,HEM
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,207377,4809,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207283,4805,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,207283,4805,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,207283,4805,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,207283,4805,HEC
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207305,4806,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207305,4806,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207305,4806,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207305,4806,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207305,4806,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207305,4806,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207305,4806,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207327,4807,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207327,4807,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207327,4807,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207327,4807,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207327,4807,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207327,4807,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207327,4807,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207351,4808,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207351,4808,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207351,4808,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207351,4808,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207351,4808,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207351,4808,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207351,4808,HEM
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,207352,4808,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,207352,4808,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,207352,4808,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207352,4808,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,207352,4808,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,207352,4808,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,207352,4808,HEC
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207376,4809,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207376,4809,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207376,4809,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207376,4809,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207376,4809,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207376,4809,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207376,4809,HEM
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,207377,4809,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,207377,4809,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,207377,4809,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207377,4809,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,207377,4809,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,207377,4809,HEC
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,207414,4810,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,207414,4810,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,207414,4810,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,207414,4810,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,207414,4810,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,207414,4810,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,207414,4810,HEM
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,207415,4810,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,207415,4810,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,207415,4810,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207415,4810,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,207415,4810,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,207415,4810,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,207415,4810,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,207659,4823,CA
[Ca++],SMILES,CACTVS,3.341,207659,4823,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,207659,4823,CA
[Ca+2],SMILES,ACDLabs,10.04,207659,4823,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,207659,4823,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207659,4823,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,207659,4823,CA
[Zn+2],SMILES,ACDLabs,10.04,207861,4834,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,207861,4834,ZN
[Zn++],SMILES,CACTVS,3.341,207861,4834,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,207861,4834,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,207861,4834,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,207861,4834,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,207861,4834,ZN
N,SMILES,ACDLabs,10.04,208041,4842,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208041,4842,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208041,4842,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208041,4842,NH2
[NH2],SMILES,CACTVS,3.341,208041,4842,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208041,4842,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208041,4842,NH2
N,SMILES,ACDLabs,10.04,208093,4845,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208093,4845,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208093,4845,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208093,4845,NH2
[NH2],SMILES,CACTVS,3.341,208093,4845,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208093,4845,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208093,4845,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208108,4846,NH2
N,SMILES,ACDLabs,10.04,208108,4846,NH2
[NH2],SMILES,CACTVS,3.341,208108,4846,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208108,4846,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208108,4846,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208108,4846,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208108,4846,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208123,4847,NH2
N,SMILES,ACDLabs,10.04,208123,4847,NH2
[NH2],SMILES,CACTVS,3.341,208123,4847,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208123,4847,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208123,4847,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208123,4847,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208123,4847,NH2
"InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1",InChI,InChI,1.03,208139,4848,S3P
QYOJSKGCWNAKGW-PBXRRBTRSA-N,InChIKey,InChI,1.03,208139,4848,S3P
O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1,SMILES,ACDLabs,10.04,208139,4848,S3P
O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O,SMILES,CACTVS,3.341,208139,4848,S3P
C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,208139,4848,S3P
O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,208139,4848,S3P
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208139,4848,S3P
N,SMILES,ACDLabs,10.04,208246,4853,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208246,4853,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208246,4853,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208246,4853,NH2
[NH2],SMILES,CACTVS,3.341,208246,4853,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208246,4853,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208246,4853,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,208316,4856,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,208316,4856,ZN
[Zn++],SMILES,CACTVS,3.341,208316,4856,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,208316,4856,ZN
[Zn+2],SMILES,ACDLabs,10.04,208316,4856,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,208316,4856,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208316,4856,ZN
[Cu+],SMILES,ACDLabs,10.04,208370,4859,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,208370,4859,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208370,4859,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,208370,4859,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,208370,4859,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,208370,4859,CU1
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,208427,4862,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208427,4862,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,208427,4862,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,208427,4862,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,208427,4862,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,208427,4862,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,208427,4862,AIB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208428,4862,NH2
N,SMILES,ACDLabs,10.04,208428,4862,NH2
[NH2],SMILES,CACTVS,3.341,208428,4862,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208428,4862,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208428,4862,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208428,4862,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208428,4862,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,208643,4872,NH2
N,SMILES,ACDLabs,10.04,208643,4872,NH2
[NH2],SMILES,CACTVS,3.341,208643,4872,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,208643,4872,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,208643,4872,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208643,4872,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,208643,4872,NH2
CC=O,SMILES,CACTVS,3.341,208644,4872,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,208644,4872,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,208644,4872,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208644,4872,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,208644,4872,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,208644,4872,ACE
O=CC,SMILES,ACDLabs,10.04,208644,4872,ACE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,208737,4876,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,208737,4876,CA
[Ca++],SMILES,CACTVS,3.341,208737,4876,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,208737,4876,CA
[Ca+2],SMILES,ACDLabs,10.04,208737,4876,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,208737,4876,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208737,4876,CA
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,208873,4881,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,208873,4881,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,208873,4881,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208873,4881,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,208873,4881,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,208873,4881,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,208873,4881,FMN
[Zn+2],SMILES,ACDLabs,10.04,208922,4884,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,208922,4884,ZN
[Zn++],SMILES,CACTVS,3.341,208922,4884,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208922,4884,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,208922,4884,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,208922,4884,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,208922,4884,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,208997,4887,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,208997,4887,CA
[Ca++],SMILES,CACTVS,3.341,208997,4887,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,208997,4887,CA
[Ca+2],SMILES,ACDLabs,10.04,208997,4887,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,208997,4887,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,208997,4887,CA
[Zn+2],SMILES,ACDLabs,10.04,209060,4890,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,209060,4890,ZN
[Zn++],SMILES,CACTVS,3.341,209060,4890,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209060,4890,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,209060,4890,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,209060,4890,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,209060,4890,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,209225,4898,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,209225,4898,ZN
[Zn++],SMILES,CACTVS,3.341,209225,4898,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,209225,4898,ZN
[Zn+2],SMILES,ACDLabs,10.04,209225,4898,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,209225,4898,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209225,4898,ZN
O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO,SMILES,ACDLabs,10.04,209487,4909,LAT
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,209487,4909,LAT
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,209487,4909,LAT
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209487,4909,LAT
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,209487,4909,LAT
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",InChI,InChI,1.03,209487,4909,LAT
GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,InChI,1.03,209487,4909,LAT
N,SMILES,ACDLabs,10.04,209646,4916,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,209646,4916,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,209646,4916,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,209646,4916,NH2
[NH2],SMILES,CACTVS,3.341,209646,4916,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209646,4916,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,209646,4916,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,209765,4921,NH2
N,SMILES,ACDLabs,10.04,209765,4921,NH2
[NH2],SMILES,CACTVS,3.341,209765,4921,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,209765,4921,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,209765,4921,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209765,4921,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,209765,4921,NH2
[Zn+2],SMILES,ACDLabs,10.04,209844,4925,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,209844,4925,ZN
[Zn++],SMILES,CACTVS,3.341,209844,4925,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209844,4925,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,209844,4925,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,209844,4925,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,209844,4925,ZN
[Zn+2],SMILES,ACDLabs,10.04,209909,4928,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,209909,4928,ZN
[Zn++],SMILES,CACTVS,3.341,209909,4928,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,209909,4928,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,209909,4928,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,209909,4928,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,209909,4928,ZN
[Zn+2],SMILES,ACDLabs,10.04,210148,4939,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,210148,4939,ZN
[Zn++],SMILES,CACTVS,3.341,210148,4939,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210148,4939,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,210148,4939,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,210148,4939,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,210148,4939,ZN
"InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1",InChI,InChI,1.03,210335,4947,ROM
SAWXMTQYIIZWNU-RGEBLUSTSA-O,InChIKey,InChI,1.03,210335,4947,ROM
O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C,SMILES,ACDLabs,10.04,210335,4947,ROM
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH]8O)N(C)C)c(Cl)c4,SMILES,CACTVS,3.341,210335,4947,ROM
CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C,SMILES,OpenEye OEToolkits,1.5.0,210335,4947,ROM
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4,SMILES_CANONICAL,CACTVS,3.341,210335,4947,ROM
CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210335,4947,ROM
N,SMILES,ACDLabs,10.04,210386,4950,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,210386,4950,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,210386,4950,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,210386,4950,NH2
[NH2],SMILES,CACTVS,3.341,210386,4950,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210386,4950,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,210386,4950,NH2
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,210407,4951,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210407,4951,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,210407,4951,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,210407,4951,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,210407,4951,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,210407,4951,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,210407,4951,MYR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,210408,4951,NH2
N,SMILES,ACDLabs,10.04,210408,4951,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,210408,4951,NH2
[NH2],SMILES,CACTVS,3.341,210408,4951,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,210408,4951,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,210408,4951,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210408,4951,NH2
"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,210477,4954,RBF
AUNGANRZJHBGPY-SCRDCRAPSA-N,InChIKey,InChI,1.03,210477,4954,RBF
O=C2N=C1N(c3cc(c(cc3N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO,SMILES,ACDLabs,10.04,210477,4954,RBF
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C,SMILES,CACTVS,3.341,210477,4954,RBF
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,210477,4954,RBF
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,210477,4954,RBF
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210477,4954,RBF
C(C(C(=O)O)N)SP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,210496,4955,CSP
C([C@@H](C(=O)O)N)SP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210496,4955,CSP
"InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,210496,4955,CSP
MNEMQJJMDDZXRO-REOHCLBHSA-N,InChIKey,InChI,1.03,210496,4955,CSP
N[C@@H](CS[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,210496,4955,CSP
N[CH](CS[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,210496,4955,CSP
O=P(O)(O)SCC(C(=O)O)N,SMILES,ACDLabs,10.04,210496,4955,CSP
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,210615,4960,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,210615,4960,HEC
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211517,4994,CA
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,210615,4960,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210615,4960,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,210615,4960,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,210615,4960,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,210615,4960,HEC
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,210635,4961,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,210635,4961,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,210635,4961,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,210635,4961,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,210635,4961,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,210635,4961,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,210635,4961,PTR
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,211030,4975,GLC
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211030,4975,GLC
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",InChI,InChI,1.03,211030,4975,GLC
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,10.04,211030,4975,GLC
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,211030,4975,GLC
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,211030,4975,GLC
WQZGKKKJIJFFOK-DVKNGEFBSA-N,InChIKey,InChI,1.03,211030,4975,GLC
[Ca+2],SMILES,ACDLabs,10.04,211108,4978,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,211108,4978,CA
[Ca++],SMILES,CACTVS,3.341,211108,4978,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211108,4978,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,211108,4978,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,211108,4978,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,211108,4978,CA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,211154,498,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211154,498,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,211154,498,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,211154,498,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,211154,498,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,211154,498,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,211154,498,HEC
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,211173,4980,GSH
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,211173,4980,GSH
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",InChI,InChI,1.03,211173,4980,GSH
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,211173,4980,GSH
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,211173,4980,GSH
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS,SMILES,ACDLabs,12.01,211173,4980,GSH
RWSXRVCMGQZWBV-WDSKDSINSA-N,InChIKey,InChI,1.03,211173,4980,GSH
OCCS,SMILES,ACDLabs,10.04,211224,4982,BME
OCCS,SMILES_CANONICAL,CACTVS,3.341,211224,4982,BME
OCCS,SMILES,CACTVS,3.341,211224,4982,BME
C(CS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211224,4982,BME
C(CS)O,SMILES,OpenEye OEToolkits,1.5.0,211224,4982,BME
"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",InChI,InChI,1.03,211224,4982,BME
DGVVWUTYPXICAM-UHFFFAOYSA-N,InChIKey,InChI,1.03,211224,4982,BME
O=CCN,SMILES,ACDLabs,10.04,211254,4983,GLZ
NCC=O,SMILES_CANONICAL,CACTVS,3.341,211254,4983,GLZ
NCC=O,SMILES,CACTVS,3.341,211254,4983,GLZ
C(C=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211254,4983,GLZ
C(C=O)N,SMILES,OpenEye OEToolkits,1.5.0,211254,4983,GLZ
"InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2",InChI,InChI,1.03,211254,4983,GLZ
LYIIBVSRGJSHAV-UHFFFAOYSA-N,InChIKey,InChI,1.03,211254,4983,GLZ
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,211295,4985,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,211295,4985,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,211295,4985,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211295,4985,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,211295,4985,FMN
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",InChI,InChI,1.03,211295,4985,FMN
FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,InChI,1.03,211295,4985,FMN
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,211347,4987,MLR
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211347,4987,MLR
FYGDTMLNYKFZSV-PXXRMHSHSA-N,InChIKey,InChI,1.03,211347,4987,MLR
InChI=1S/Ca/q+2,InChI,InChI,1.03,211517,4994,CA
CC=O,SMILES,CACTVS,3.341,211698,500,ACE
"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1",InChI,InChI,1.03,211347,4987,MLR
O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO,SMILES,ACDLabs,10.04,211347,4987,MLR
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,211347,4987,MLR
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,211347,4987,MLR
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,211418,499,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211418,499,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,211418,499,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,211418,499,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,211418,499,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,211418,499,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,211418,499,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,211419,499,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211419,499,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,211419,499,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,211419,499,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,211419,499,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,211419,499,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,211419,499,HEC
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,211463,4992,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,211463,4992,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,211463,4992,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211463,4992,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,211463,4992,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,211463,4992,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,211463,4992,FES
CC=O,SMILES,CACTVS,3.341,211490,4993,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,211490,4993,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,211490,4993,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211490,4993,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,211490,4993,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,211490,4993,ACE
O=CC,SMILES,ACDLabs,10.04,211490,4993,ACE
CC[C@](C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211491,4993,DIV
CCC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,211491,4993,DIV
CC[C](C)(N)C(O)=O,SMILES,CACTVS,3.341,211491,4993,DIV
CC[C@@](C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,211491,4993,DIV
GCHPUFAZSONQIV-RXMQYKEDSA-N,InChIKey,InChI,1.03,211491,4993,DIV
"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1",InChI,InChI,1.03,211491,4993,DIV
O=C(O)C(N)(C)CC,SMILES,ACDLabs,10.04,211491,4993,DIV
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,211492,4993,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211492,4993,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,211492,4993,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,211492,4993,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,211492,4993,AIB
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,211492,4993,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,211492,4993,AIB
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,211493,4993,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211493,4993,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,211493,4993,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,211493,4993,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,211493,4993,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,211493,4993,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,211493,4993,HYP
c1ccc(cc1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,211494,4993,PHL
c1ccc(cc1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211494,4993,PHL
"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",InChI,InChI,1.03,211494,4993,PHL
N[C@H](CO)Cc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,211494,4993,PHL
N[CH](CO)Cc1ccccc1,SMILES,CACTVS,3.341,211494,4993,PHL
OCC(N)Cc1ccccc1,SMILES,ACDLabs,10.04,211494,4993,PHL
STVVMTBJNDTZBF-VIFPVBQESA-N,InChIKey,InChI,1.03,211494,4993,PHL
CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC,SMILES,OpenEye OEToolkits,1.5.0,211516,4994,EMD
C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211516,4994,EMD
COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C,SMILES_CANONICAL,CACTVS,3.341,211516,4994,EMD
COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C,SMILES,CACTVS,3.341,211516,4994,EMD
"InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1",InChI,InChI,1.03,211516,4994,EMD
IZLRMTJLQCLMKF-CYBMUJFWSA-N,InChIKey,InChI,1.03,211516,4994,EMD
O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C,SMILES,ACDLabs,10.04,211516,4994,EMD
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,211517,4994,CA
[Ca++],SMILES,CACTVS,3.341,211517,4994,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,211517,4994,CA
[Ca+2],SMILES,ACDLabs,10.04,211517,4994,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,211517,4994,CA
CC=O,SMILES,OpenEye OEToolkits,1.5.0,211698,500,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,211698,500,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211698,500,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,211698,500,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,211698,500,ACE
O=CC,SMILES,ACDLabs,10.04,211698,500,ACE
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,211699,500,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211699,500,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,211699,500,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,211699,500,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,211699,500,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,211699,500,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,211699,500,HEC
C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O,SMILES,ACDLabs,12.01,211736,50000,EEY
FRPJSHKMZHWJBE-UHFFFAOYSA-N,InChIKey,InChI,1.03,211736,50000,EEY
"InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)",InChI,InChI,1.03,211736,50000,EEY
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2,SMILES,CACTVS,3.385,211736,50000,EEY
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2,SMILES_CANONICAL,CACTVS,3.385,211736,50000,EEY
c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl,SMILES,OpenEye OEToolkits,2.0.6,211736,50000,EEY
c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl,SMILES_CANONICAL,OpenEye OEToolkits,2.0.6,211736,50000,EEY
"InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",InChI,InChI,1.03,211754,50001,C2E
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES_CANONICAL,CACTVS,3.352,211754,50001,C2E
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N,SMILES,CACTVS,3.352,211754,50001,C2E
O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N,SMILES,ACDLabs,11.02,211754,50001,C2E
PKFDLKSEZWEFGL-MHARETSRSA-N,InChIKey,InChI,1.03,211754,50001,C2E
c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,211754,50001,C2E
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,211754,50001,C2E
CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,211859,50010,PIA
C[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,211859,50010,PIA
C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES_CANONICAL,CACTVS,3.370,211859,50010,PIA
C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES,CACTVS,3.370,211859,50010,PIA
"InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1",InChI,InChI,1.03,211859,50010,PIA
O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2ccc(O)cc2,SMILES,ACDLabs,12.01,211859,50010,PIA
UMPNJELZAAOGQG-OITNDJBGSA-N,InChIKey,InChI,1.03,211859,50010,PIA
CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,211875,50011,PIA
C[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,211875,50011,PIA
C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES_CANONICAL,CACTVS,3.370,211875,50011,PIA
C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O,SMILES,CACTVS,3.370,211875,50011,PIA
"InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1",InChI,InChI,1.03,211875,50011,PIA
O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2ccc(O)cc2,SMILES,ACDLabs,12.01,211875,50011,PIA
UMPNJELZAAOGQG-OITNDJBGSA-N,InChIKey,InChI,1.03,211875,50011,PIA
InChI=1S/Zn/q+2,InChI,InChI,1.03,211891,50012,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,211891,50012,ZN
[Zn++],SMILES,CACTVS,3.341,211891,50012,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,211891,50012,ZN
[Zn+2],SMILES,ACDLabs,10.04,211891,50012,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,211891,50012,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211891,50012,ZN
CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O,SMILES,OpenEye OEToolkits,1.7.6,211906,50013,1RG
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,211906,50013,1RG
C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,211906,50013,1RG
C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O,SMILES,CACTVS,3.370,211906,50013,1RG
"InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1",InChI,InChI,1.03,211906,50013,1RG
O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3,SMILES,ACDLabs,12.01,211906,50013,1RG
PGRRQYXTRXQDDJ-SKHPLXCOSA-N,InChIKey,InChI,1.03,211906,50013,1RG
InChI=1S/Zn/q+2,InChI,InChI,1.03,211907,50013,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,211907,50013,ZN
[Zn++],SMILES,CACTVS,3.341,211907,50013,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,211907,50013,ZN
[Zn+2],SMILES,ACDLabs,10.04,211907,50013,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,211907,50013,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,211907,50013,ZN
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,212169,5005,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,212169,5005,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,212169,5005,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,212169,5005,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,212169,5005,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,212169,5005,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,212169,5005,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,212405,50093,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,212405,50093,CA
[Ca++],SMILES,CACTVS,3.341,212405,50093,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,212405,50093,CA
[Ca+2],SMILES,ACDLabs,10.04,212405,50093,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,212405,50093,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,212405,50093,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,212645,50108,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,212645,50108,ZN
[Zn++],SMILES,CACTVS,3.341,212645,50108,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,212645,50108,ZN
[Zn+2],SMILES,ACDLabs,10.04,212645,50108,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,212645,50108,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,212645,50108,ZN
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213341,50172,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,213341,50172,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,213341,50172,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213341,50172,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,213341,50172,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213341,50172,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213341,50172,GTP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213358,50173,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,213358,50173,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,213358,50173,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213358,50173,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,213358,50173,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213358,50173,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213358,50173,GDP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213375,50174,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,213375,50174,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,213375,50174,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213375,50174,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,213375,50174,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213375,50174,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213375,50174,GTP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213390,50175,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,213390,50175,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,213390,50175,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213390,50175,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,213390,50175,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213390,50175,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213390,50175,GDP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213405,50176,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,213405,50176,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,213405,50176,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213405,50176,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,213405,50176,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213405,50176,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213405,50176,GTP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213420,50177,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,213420,50177,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,213420,50177,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213420,50177,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,213420,50177,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213420,50177,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213420,50177,GDP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213435,50178,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,213435,50178,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,213435,50178,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213435,50178,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,213435,50178,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213435,50178,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213435,50178,GTP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213450,50179,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,213450,50179,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,213450,50179,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213450,50179,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,213450,50179,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213450,50179,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213450,50179,GDP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213484,50180,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,213484,50180,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,213484,50180,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213484,50180,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,213484,50180,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213484,50180,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213484,50180,GTP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213499,50181,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,213499,50181,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,213499,50181,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213499,50181,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,213499,50181,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213499,50181,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213499,50181,GDP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213514,50182,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,213514,50182,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,213514,50182,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213514,50182,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,213514,50182,GTP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213514,50182,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213514,50182,GTP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213529,50183,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,213529,50183,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,213529,50183,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,213529,50183,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,213529,50183,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,213529,50183,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213529,50183,GDP
InChI=1S/Zn/q+2,InChI,InChI,1.03,213570,50187,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,213570,50187,ZN
[Zn++],SMILES,CACTVS,3.341,213570,50187,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,213570,50187,ZN
[Zn+2],SMILES,ACDLabs,10.04,213570,50187,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,213570,50187,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213570,50187,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,213609,50191,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,213609,50191,ZN
[Zn++],SMILES,CACTVS,3.341,213609,50191,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,213609,50191,ZN
[Zn+2],SMILES,ACDLabs,10.04,213609,50191,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,213609,50191,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213609,50191,ZN
CC=O,SMILES,CACTVS,3.341,213679,5020,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,213679,5020,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,213679,5020,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213679,5020,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,213679,5020,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,213679,5020,ACE
O=CC,SMILES,ACDLabs,10.04,213679,5020,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,213680,5020,NH2
N,SMILES,ACDLabs,10.04,213680,5020,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,213680,5020,NH2
[NH2],SMILES,CACTVS,3.341,213680,5020,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,213680,5020,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,213680,5020,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213680,5020,NH2
CNC(Cc1ccccc1)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,213699,50202,ZAE
CN[C@H](Cc1ccccc1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213699,50202,ZAE
CN[C@H](Cc1ccccc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,213699,50202,ZAE
CN[CH](Cc1ccccc1)C(O)=O,SMILES,CACTVS,3.341,213699,50202,ZAE
"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1",InChI,InChI,1.03,213699,50202,ZAE
O=C(O)C(NC)Cc1ccccc1,SMILES,ACDLabs,10.04,213699,50202,ZAE
SCIFESDRCALIIM-SECBINFHSA-N,InChIKey,InChI,1.03,213699,50202,ZAE
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,213700,50202,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213700,50202,DAR
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,213700,50202,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,213700,50202,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,213700,50202,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,213700,50202,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,213700,50202,DAR
AGPKZVBTJJNPAG-CRCLSJGQSA-N,InChIKey,InChI,1.03,213701,50202,28J
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,213701,50202,28J
CC[C@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,213701,50202,28J
CC[C@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213701,50202,28J
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.385,213701,50202,28J
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",InChI,InChI,1.03,213701,50202,28J
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,12.01,213701,50202,28J
AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,InChI,1.03,213702,50202,DTH
CC(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,213702,50202,DTH
C[C@@H]([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213702,50202,DTH
C[C@H](O)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,213702,50202,DTH
C[CH](O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,213702,50202,DTH
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",InChI,InChI,1.03,213702,50202,DTH
O=C(O)C(N)C(O)C,SMILES,ACDLabs,10.04,213702,50202,DTH
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,213703,50202,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,213703,50202,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213703,50202,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,213703,50202,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,213703,50202,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,213703,50202,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,213703,50202,DAL
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,213704,50202,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,213704,50202,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,213704,50202,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,213704,50202,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,213704,50202,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,213704,50202,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,213704,50202,DGL
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.2,213705,50202,GGL
C(CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,213705,50202,GGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",InChI,InChI,1.03,213705,50202,GGL
N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,213705,50202,GGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,213705,50202,GGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,213705,50202,GGL
WHUUTDBJXJRKMK-VKHMYHEASA-N,InChIKey,InChI,1.03,213705,50202,GGL
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,213706,50202,MUB
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,213706,50202,MUB
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213706,50202,MUB
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,213706,50202,MUB
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1",InChI,InChI,1.03,213706,50202,MUB
MNLRQHMNZILYPY-MDMHTWEWSA-N,InChIKey,InChI,1.03,213706,50202,MUB
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,213706,50202,MUB
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,213707,50202,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,213707,50202,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,213707,50202,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,213707,50202,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,213707,50202,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,213707,50202,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,213707,50202,NAG
"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,213725,50203,PCG
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,213725,50203,PCG
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O,SMILES,CACTVS,3.341,213725,50203,PCG
O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N,SMILES,ACDLabs,10.04,213725,50203,PCG
ZOOGRGPOEVQQDX-UUOKFMHZSA-N,InChIKey,InChI,1.03,213725,50203,PCG
c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,213725,50203,PCG
c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213725,50203,PCG
CC=O,SMILES,CACTVS,3.341,213821,5021,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,213821,5021,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,213821,5021,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213821,5021,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,213821,5021,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,213821,5021,ACE
O=CC,SMILES,ACDLabs,10.04,213821,5021,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,213822,5021,NH2
N,SMILES,ACDLabs,10.04,213822,5021,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,213822,5021,NH2
[NH2],SMILES,CACTVS,3.341,213822,5021,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,213822,5021,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,213822,5021,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213822,5021,NH2
InChI=1S/Mg/q+2,InChI,InChI,1.03,213855,50212,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,213855,50212,MG
[Mg++],SMILES,CACTVS,3.341,213855,50212,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,213855,50212,MG
[Mg+2],SMILES,ACDLabs,10.04,213855,50212,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,213855,50212,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213855,50212,MG
"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",InChI,InChI,1.03,213856,50212,PO4
NBIIXXVUZAFLBC-UHFFFAOYSA-K,InChIKey,InChI,1.03,213856,50212,PO4
[O-]P(=O)([O-])[O-],SMILES,OpenEye OEToolkits,1.5.0,213856,50212,PO4
[O-]P(=O)([O-])[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213856,50212,PO4
[O-]P([O-])([O-])=O,SMILES,ACDLabs,10.04,213856,50212,PO4
[O-][P]([O-])([O-])=O,SMILES,CACTVS,3.341,213856,50212,PO4
[O-][P]([O-])([O-])=O,SMILES_CANONICAL,CACTVS,3.341,213856,50212,PO4
InChI=1S/Zn/q+2,InChI,InChI,1.03,213998,50220,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,213998,50220,ZN
[Zn++],SMILES,CACTVS,3.341,213998,50220,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,213998,50220,ZN
[Zn+2],SMILES,ACDLabs,10.04,213998,50220,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,213998,50220,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,213998,50220,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,214139,50241,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,214139,50241,CA
[Ca++],SMILES,CACTVS,3.341,214139,50241,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,214139,50241,CA
[Ca+2],SMILES,ACDLabs,10.04,214139,50241,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,214139,50241,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214139,50241,CA
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,214155,50242,DU
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214155,50242,DU
"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,214155,50242,DU
JSRLJPSBLDHEIO-SHYZEUOFSA-N,InChIKey,InChI,1.03,214155,50242,DU
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,214155,50242,DU
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,214155,50242,DU
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,214155,50242,DU
"InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,214173,50243,ANP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,214173,50243,ANP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,214173,50243,ANP
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,12.01,214173,50243,ANP
PVKSNHVPLWYQGJ-KQYNXXCUSA-N,InChIKey,InChI,1.03,214173,50243,ANP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.7.0,214173,50243,ANP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,214173,50243,ANP
InChI=1S/Mg/q+2,InChI,InChI,1.03,214174,50243,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,214174,50243,MG
[Mg++],SMILES,CACTVS,3.341,214174,50243,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,214174,50243,MG
[Mg+2],SMILES,ACDLabs,10.04,214174,50243,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,214174,50243,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214174,50243,MG
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,SMILES,OpenEye OEToolkits,1.7.6,214226,50246,38T
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,214226,50246,38T
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.385,214226,50246,38T
CC1=CN([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1=O,SMILES,CACTVS,3.385,214226,50246,38T
DWRXFEITVBNRMK-JXOAFFINSA-N,InChIKey,InChI,1.03,214226,50246,38T
"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",InChI,InChI,1.03,214226,50246,38T
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)CO,SMILES,ACDLabs,12.01,214226,50246,38T
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,SMILES,OpenEye OEToolkits,1.5.0,214241,50247,LLT
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214241,50247,LLT
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,214241,50247,LLT
CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,214241,50247,LLT
IQFYYKKMVGJFEH-CSMHCCOUSA-N,InChIKey,InChI,1.03,214241,50247,LLT
"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1",InChI,InChI,1.03,214241,50247,LLT
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO,SMILES,ACDLabs,10.04,214241,50247,LLT
O=C1OCCC1N,SMILES,ACDLabs,10.04,214285,5025,HSL
N[C@H]1CCOC1=O,SMILES_CANONICAL,CACTVS,3.341,214285,5025,HSL
N[CH]1CCOC1=O,SMILES,CACTVS,3.341,214285,5025,HSL
C1COC(=O)[C@H]1N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214285,5025,HSL
C1COC(=O)C1N,SMILES,OpenEye OEToolkits,1.5.0,214285,5025,HSL
"InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1",InChI,InChI,1.03,214285,5025,HSL
QJPWUUJVYOJNMH-VKHMYHEASA-N,InChIKey,InChI,1.03,214285,5025,HSL
C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13,SMILES_CANONICAL,CACTVS,3.341,214311,50250,MGP
C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13,SMILES,CACTVS,3.341,214311,50250,MGP
C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,214311,50250,MGP
C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214311,50250,MGP
DKVRNHPCAOHRSI-KQYNXXCUSA-O,InChIKey,InChI,1.03,214311,50250,MGP
"InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,214311,50250,MGP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c[n+](c1c2N=C(N)NC1=O)C)C(O)C3O,SMILES,ACDLabs,10.04,214311,50250,MGP
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,214403,5026,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214403,5026,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,214403,5026,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,214403,5026,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,214403,5026,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,214403,5026,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,214403,5026,HEC
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,214404,5026,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,214404,5026,CYN
[C-]#N,SMILES,ACDLabs,10.04,214404,5026,CYN
[C-]#N,SMILES,CACTVS,3.341,214404,5026,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,214404,5026,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,214404,5026,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214404,5026,CYN
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,214425,50260,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.385,214425,50260,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.385,214425,50260,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,12.01,214425,50260,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,214425,50260,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.6,214425,50260,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,214425,50260,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,214426,50260,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,214426,50260,MG
[Mg++],SMILES,CACTVS,3.341,214426,50260,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,214426,50260,MG
[Mg+2],SMILES,ACDLabs,10.04,214426,50260,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,214426,50260,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214426,50260,MG
C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2,SMILES,ACDLabs,12.01,214457,50262,UED
CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2,SMILES,OpenEye OEToolkits,2.0.7,214457,50262,UED
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2,SMILES_CANONICAL,OpenEye OEToolkits,2.0.7,214457,50262,UED
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O,SMILES_CANONICAL,CACTVS,3.385,214457,50262,UED
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O,SMILES,CACTVS,3.385,214457,50262,UED
"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",InChI,InChI,1.03,215513,50386,PEP
O=C(O)C(\OP(=O)(O)O)=C,SMILES,ACDLabs,10.04,215513,50386,PEP
"InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1",InChI,InChI,1.03,214457,50262,UED
JUCVXDDMQHPCKT-BZSNNMDCSA-N,InChIKey,InChI,1.03,214457,50262,UED
"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,214517,50267,GSP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,214517,50267,GSP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O,SMILES,CACTVS,3.341,214517,50267,GSP
S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,214517,50267,GSP
XOFLBQFBSOEHOG-UUOKFMHZSA-N,InChIKey,InChI,1.03,214517,50267,GSP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,214517,50267,GSP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214517,50267,GSP
InChI=1S/Mg/q+2,InChI,InChI,1.03,214518,50267,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,214518,50267,MG
[Mg++],SMILES,CACTVS,3.341,214518,50267,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,214518,50267,MG
[Mg+2],SMILES,ACDLabs,10.04,214518,50267,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,214518,50267,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214518,50267,MG
C1C(C(OC1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,214670,50278,5FC
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214670,50278,5FC
HDFNXAHZEYLDBJ-XLPZGREQSA-N,InChIKey,InChI,1.03,214670,50278,5FC
"InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,214670,50278,5FC
NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2,SMILES_CANONICAL,CACTVS,3.341,214670,50278,5FC
NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2,SMILES,CACTVS,3.341,214670,50278,5FC
O=CC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N,SMILES,ACDLabs,10.04,214670,50278,5FC
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,214738,50298,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,214738,50298,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214738,50298,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,214738,50298,TPO
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.03,214738,50298,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,214738,50298,TPO
USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,InChI,1.03,214738,50298,TPO
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,214739,50298,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,214739,50298,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,214739,50298,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,214739,50298,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,214739,50298,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,214739,50298,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,214739,50298,SEP
CKHJYUSOUQDYEN-UHFFFAOYSA-N,InChIKey,InChI,1.03,215080,50333,GA
InChI=1S/Ga/q+3,InChI,InChI,1.03,215080,50333,GA
[Ga+3],SMILES,ACDLabs,10.04,215080,50333,GA
[Ga+3],SMILES,CACTVS,3.341,215080,50333,GA
[Ga+3],SMILES,OpenEye OEToolkits,1.5.0,215080,50333,GA
[Ga+3],SMILES_CANONICAL,CACTVS,3.341,215080,50333,GA
[Ga+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215080,50333,GA
FBRVRHJYPWFVCL-UHFFFAOYSA-N,InChIKey,InChI,1.03,215081,50333,LCM
"InChI=1S/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26)",InChI,InChI,1.03,215081,50333,LCM
O=C(c1cccc(O)c1O)NCCCCNC(=O)c2cccc(O)c2O,SMILES,ACDLabs,12.01,215081,50333,LCM
Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O,SMILES,CACTVS,3.370,215081,50333,LCM
Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O,SMILES_CANONICAL,CACTVS,3.370,215081,50333,LCM
c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O,SMILES,OpenEye OEToolkits,1.7.6,215081,50333,LCM
c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,215081,50333,LCM
InChI=1S/Mg/q+2,InChI,InChI,1.03,215433,50369,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,215433,50369,MG
[Mg++],SMILES,CACTVS,3.341,215433,50369,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,215433,50369,MG
[Mg+2],SMILES,ACDLabs,10.04,215433,50369,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,215433,50369,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215433,50369,MG
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,215498,50385,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,215498,50385,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,215498,50385,ATP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,215498,50385,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,215498,50385,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,215498,50385,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215498,50385,ATP
C=C(C(=O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,215513,50386,PEP
C=C(C(=O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215513,50386,PEP
DTBNBXWJWCWCIK-UHFFFAOYSA-N,InChIKey,InChI,1.03,215513,50386,PEP
OC(=O)C(=C)O[P](O)(O)=O,SMILES,CACTVS,3.341,215513,50386,PEP
OC(=O)C(=C)O[P](O)(O)=O,SMILES_CANONICAL,CACTVS,3.341,215513,50386,PEP
"InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1",InChI,InChI,1.03,215514,50386,NEP
MOYPZVWCTBPWEH-YFKPBYRVSA-N,InChIKey,InChI,1.03,215514,50386,NEP
N[C@@H](Cc1cn(cn1)[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,215514,50386,NEP
N[CH](Cc1cn(cn1)[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,215514,50386,NEP
O=P(O)(O)n1cc(nc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,215514,50386,NEP
c1c(ncn1P(=O)(O)O)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,215514,50386,NEP
c1c(ncn1P(=O)(O)O)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215514,50386,NEP
"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",InChI,InChI,1.03,215547,50388,APR
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,215547,50388,APR
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,215547,50388,APR
O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O,SMILES,ACDLabs,10.04,215547,50388,APR
SRNWOUGRCWSEMX-KEOHHSTQSA-N,InChIKey,InChI,1.03,215547,50388,APR
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,215547,50388,APR
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215547,50388,APR
InChI=1S/Zn/q+2,InChI,InChI,1.03,215635,50405,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,215635,50405,ZN
[Zn++],SMILES,CACTVS,3.341,215635,50405,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,215635,50405,ZN
[Zn+2],SMILES,ACDLabs,10.04,215635,50405,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,215635,50405,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215635,50405,ZN
CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,215847,50455,78P
C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2,SMILES_CANONICAL,CACTVS,3.341,215847,50455,78P
C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,215847,50455,78P
C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2,SMILES,CACTVS,3.341,215847,50455,78P
"InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1",InChI,InChI,1.03,215847,50455,78P
JNAHVYVRKWKWKQ-CYBMUJFWSA-N,InChIKey,InChI,1.03,215847,50455,78P
O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3,SMILES,ACDLabs,10.04,215847,50455,78P
FDLYAMZZIXQODN-UHFFFAOYSA-N,InChIKey,InChI,1.03,215869,50456,09L
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5,SMILES,CACTVS,3.370,215869,50456,09L
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5,SMILES_CANONICAL,CACTVS,3.370,215869,50456,09L
"InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)",InChI,InChI,1.03,215869,50456,09L
O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5,SMILES,ACDLabs,12.01,215869,50456,09L
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F,SMILES,OpenEye OEToolkits,1.7.2,215869,50456,09L
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,215869,50456,09L
Cn1c(ncn1)C2C(Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F,SMILES,OpenEye OEToolkits,1.9.2,215891,50457,2YQ
Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F,SMILES_CANONICAL,OpenEye OEToolkits,1.9.2,215891,50457,2YQ
Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5,SMILES_CANONICAL,CACTVS,3.385,215891,50457,2YQ
Cn1ncnc1[CH]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5,SMILES,CACTVS,3.385,215891,50457,2YQ
Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5c4ncnn4C,SMILES,ACDLabs,12.01,215891,50457,2YQ
HWGQMRYQVZSGDQ-HZPDHXFCSA-N,InChIKey,InChI,1.03,215891,50457,2YQ
"InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1",InChI,InChI,1.03,215891,50457,2YQ
"InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1",InChI,InChI,1.03,215913,50458,UHB
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56,SMILES_CANONICAL,CACTVS,3.370,215913,50458,UHB
Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56,SMILES,CACTVS,3.370,215913,50458,UHB
O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6,SMILES,ACDLabs,12.01,215913,50458,UHB
QEUOCRGVJJDDTK-VBFAUCSFSA-N,InChIKey,InChI,1.03,215913,50458,UHB
c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O,SMILES,OpenEye OEToolkits,1.7.6,215913,50458,UHB
c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,215913,50458,UHB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,216017,50463,NH2
N,SMILES,ACDLabs,10.04,216017,50463,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,216017,50463,NH2
[NH2],SMILES,CACTVS,3.341,216017,50463,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,216017,50463,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,216017,50463,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216017,50463,NH2
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,216107,505,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216107,505,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,216107,505,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,216107,505,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,216107,505,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,216107,505,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,216107,505,AYA
CS(=O)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,216303,5057,SME
C[S@@](=O)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216303,5057,SME
C[S](=O)CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,216303,5057,SME
C[S@@](=O)CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,216303,5057,SME
"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1",InChI,InChI,1.03,216303,5057,SME
O=C(O)C(N)CCS(=O)C,SMILES,ACDLabs,10.04,216303,5057,SME
QEFRNWWLZKMPFJ-ZXPFJRLXSA-N,InChIKey,InChI,1.03,216303,5057,SME
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,216366,506,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216366,506,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,216366,506,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,216366,506,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,216366,506,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,216366,506,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,216366,506,AYA
InChI=1S/Zn/q+2,InChI,InChI,1.03,216481,5065,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,216481,5065,ZN
[Zn++],SMILES,CACTVS,3.341,216481,5065,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,216481,5065,ZN
[Zn+2],SMILES,ACDLabs,10.04,216481,5065,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,216481,5065,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216481,5065,ZN
[Cd+2],SMILES,ACDLabs,10.04,216513,5066,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,216513,5066,CD
[Cd++],SMILES,CACTVS,3.341,216513,5066,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216513,5066,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,216513,5066,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,216513,5066,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,216513,5066,CD
[Ca+2],SMILES,ACDLabs,10.04,216634,5071,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,216634,5071,CA
[Ca++],SMILES,CACTVS,3.341,216634,5071,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216634,5071,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,216634,5071,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,216634,5071,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,216634,5071,CA
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,216827,5079,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,216827,5079,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,216827,5079,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,216827,5079,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,216827,5079,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,216827,5079,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,216827,5079,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,216870,5080,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,216870,5080,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,216870,5080,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,216870,5080,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,216870,5080,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,216870,5080,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,216870,5080,HEM
"InChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",InChI,InChI,1.03,216899,5081,GIX
XUFWVOPKBVHDTA-RGGAHWMASA-L,InChIKey,InChI,1.03,216899,5081,GIX
CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.370,216899,5081,GIX
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C,SMILES,CACTVS,3.370,216899,5081,GIX
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,216899,5081,GIX
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.2,216899,5081,GIX
CCCCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,216931,5083,STE
CCCCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,216931,5083,STE
CCCCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,216931,5083,STE
CCCCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,216931,5083,STE
"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",InChI,InChI,1.03,216931,5083,STE
O=C(O)CCCCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,216931,5083,STE
QIQXTHQIDYTFRH-UHFFFAOYSA-N,InChIKey,InChI,1.03,216931,5083,STE
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,217007,5086,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,217007,5086,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,217007,5086,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217007,5086,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,217007,5086,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,217007,5086,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,217007,5086,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,217026,5087,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,217026,5087,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,217026,5087,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217026,5087,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,217026,5087,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,217026,5087,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,217026,5087,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,217044,5088,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,217044,5088,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,217044,5088,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217044,5088,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,217044,5088,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,217044,5088,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,217044,5088,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,217063,5089,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,217063,5089,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,217063,5089,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217063,5089,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,217063,5089,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,217063,5089,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,217063,5089,HEC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,217080,509,NH2
N,SMILES,ACDLabs,10.04,217080,509,NH2
[NH2],SMILES,CACTVS,3.341,217080,509,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,217080,509,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,217080,509,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217080,509,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,217080,509,NH2
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,217108,5091,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,217108,5091,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,217108,5091,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,217108,5091,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,217108,5091,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,217108,5091,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,217108,5091,HEM
InChI=1S/Zn/q+2,InChI,InChI,1.03,217204,5096,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,217204,5096,ZN
[Zn++],SMILES,CACTVS,3.341,217204,5096,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,217204,5096,ZN
[Zn+2],SMILES,ACDLabs,10.04,217204,5096,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,217204,5096,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217204,5096,ZN
[Ca+2],SMILES,ACDLabs,10.04,217270,5099,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,217270,5099,CA
[Ca++],SMILES,CACTVS,3.341,217270,5099,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217270,5099,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,217270,5099,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,217270,5099,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,217270,5099,CA
[Zn+2],SMILES,ACDLabs,10.04,217271,5099,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,217271,5099,ZN
[Zn++],SMILES,CACTVS,3.341,217271,5099,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217271,5099,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,217271,5099,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,217271,5099,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,217271,5099,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,217297,510,NH2
N,SMILES,ACDLabs,10.04,217297,510,NH2
[NH2],SMILES,CACTVS,3.341,217297,510,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,217297,510,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,217297,510,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217297,510,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,217297,510,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,217313,5100,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,217313,5100,ZN
[Zn++],SMILES,CACTVS,3.341,217313,5100,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,217313,5100,ZN
[Zn+2],SMILES,ACDLabs,10.04,217313,5100,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,217313,5100,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217313,5100,ZN
CC=O,SMILES,CACTVS,3.341,217487,5108,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,217487,5108,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,217487,5108,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217487,5108,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,217487,5108,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,217487,5108,ACE
O=CC,SMILES,ACDLabs,10.04,217487,5108,ACE
C(C(C(=O)O)N)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,217488,5108,DNP
C([C@@H](C(=O)O)N)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217488,5108,DNP
"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1",InChI,InChI,1.03,217488,5108,DNP
N[C@@H](C[NH3+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,217488,5108,DNP
N[CH](C[NH3+])C(O)=O,SMILES,CACTVS,3.341,217488,5108,DNP
O=C(O)C(N)C[NH3+],SMILES,ACDLabs,10.04,217488,5108,DNP
PECYZEOJVXMISF-REOHCLBHSA-O,InChIKey,InChI,1.03,217488,5108,DNP
CC=O,SMILES,CACTVS,3.341,217506,5109,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,217506,5109,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,217506,5109,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217506,5109,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,217506,5109,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,217506,5109,ACE
O=CC,SMILES,ACDLabs,10.04,217506,5109,ACE
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,217507,5109,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217507,5109,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,217507,5109,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,217507,5109,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,217507,5109,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,217507,5109,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,217507,5109,DAB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,217525,511,NH2
N,SMILES,ACDLabs,10.04,217525,511,NH2
[NH2],SMILES,CACTVS,3.341,217525,511,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,217525,511,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,217525,511,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217525,511,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,217525,511,NH2
CC=O,SMILES,CACTVS,3.341,217540,5110,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,217540,5110,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,217540,5110,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217540,5110,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,217540,5110,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,217540,5110,ACE
O=CC,SMILES,ACDLabs,10.04,217540,5110,ACE
C(C(CS)C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,217541,5110,BCX
C([C@@H](CS)C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217541,5110,BCX
FYPWENBLKGNTDQ-VKHMYHEASA-N,InChIKey,InChI,1.03,217541,5110,BCX
"InChI=1S/C4H9NO2S/c5-1-3(2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,217541,5110,BCX
NC[C@@H](CS)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,217541,5110,BCX
NC[CH](CS)C(O)=O,SMILES,CACTVS,3.341,217541,5110,BCX
O=C(O)C(CN)CS,SMILES,ACDLabs,10.04,217541,5110,BCX
CC=O,SMILES,CACTVS,3.341,217560,5111,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,217560,5111,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,217560,5111,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217560,5111,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,217560,5111,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,217560,5111,ACE
O=CC,SMILES,ACDLabs,10.04,217560,5111,ACE
C(C(CO)C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,217561,5111,BSE
C([C@@H](CO)C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217561,5111,BSE
"InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,217561,5111,BSE
NC[C@@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,217561,5111,BSE
NC[CH](CO)C(O)=O,SMILES,CACTVS,3.341,217561,5111,BSE
O=C(O)C(CN)CO,SMILES,ACDLabs,10.04,217561,5111,BSE
UHLNJPIGFDWGTP-VKHMYHEASA-N,InChIKey,InChI,1.03,217561,5111,BSE
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,217580,5112,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217580,5112,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,217580,5112,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,217580,5112,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,217580,5112,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,217580,5112,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,217580,5112,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,217581,5112,NH2
N,SMILES,ACDLabs,10.04,217581,5112,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,217581,5112,NH2
[NH2],SMILES,CACTVS,3.341,217581,5112,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,217581,5112,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,217581,5112,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217581,5112,NH2
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,217605,5113,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217605,5113,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,217605,5113,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,217605,5113,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,217605,5113,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,217605,5113,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,217605,5113,HYP
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,217606,5113,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217606,5113,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,217606,5113,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,217606,5113,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,217606,5113,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,217606,5113,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,217606,5113,AAR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,217759,512,NH2
N,SMILES,ACDLabs,10.04,217759,512,NH2
[NH2],SMILES,CACTVS,3.341,217759,512,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,217759,512,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,217759,512,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217759,512,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,217759,512,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,217962,513,NH2
N,SMILES,ACDLabs,10.04,217962,513,NH2
[NH2],SMILES,CACTVS,3.341,217962,513,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,217962,513,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,217962,513,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,217962,513,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,217962,513,NH2
CC=O,SMILES,CACTVS,3.341,218101,5136,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,218101,5136,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,218101,5136,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218101,5136,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,218101,5136,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,218101,5136,ACE
O=CC,SMILES,ACDLabs,10.04,218101,5136,ACE
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,218102,5136,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218102,5136,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,218102,5136,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,218102,5136,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,218102,5136,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,218102,5136,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,218102,5136,DAB
CC=O,SMILES,CACTVS,3.341,218120,5137,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,218120,5137,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,218120,5137,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218120,5137,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,218120,5137,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,218120,5137,ACE
O=CC,SMILES,ACDLabs,10.04,218120,5137,ACE
FWBHETKCLVMNFS-UHFFFAOYSA-N,InChIKey,InChI,1.03,218121,5137,DAP
"InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)",InChI,InChI,1.03,218121,5137,DAP
NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)C(N)=N,SMILES,CACTVS,3.341,218121,5137,DAP
NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)C(N)=N,SMILES_CANONICAL,CACTVS,3.341,218121,5137,DAP
[N@H]=C(N)c3ccc(c2cc1ccc(cc1n2)C(=[N@H])N)cc3,SMILES,ACDLabs,10.04,218121,5137,DAP
c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)C(=N)N,SMILES,OpenEye OEToolkits,1.5.0,218121,5137,DAP
c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)C(=N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218121,5137,DAP
CC=O,SMILES,CACTVS,3.341,218139,5138,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,218139,5138,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,218139,5138,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218139,5138,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,218139,5138,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,218139,5138,ACE
O=CC,SMILES,ACDLabs,10.04,218139,5138,ACE
C(C(C(=O)O)N)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,218140,5138,DNP
C([C@@H](C(=O)O)N)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218140,5138,DNP
"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1",InChI,InChI,1.03,218140,5138,DNP
N[C@@H](C[NH3+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,218140,5138,DNP
N[CH](C[NH3+])C(O)=O,SMILES,CACTVS,3.341,218140,5138,DNP
O=C(O)C(N)C[NH3+],SMILES,ACDLabs,10.04,218140,5138,DNP
PECYZEOJVXMISF-REOHCLBHSA-O,InChIKey,InChI,1.03,218140,5138,DNP
CC=O,SMILES,CACTVS,3.341,218158,5139,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,218158,5139,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,218158,5139,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218158,5139,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,218158,5139,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,218158,5139,ACE
O=CC,SMILES,ACDLabs,10.04,218158,5139,ACE
C(C(C(=O)O)N)[NH3+],SMILES,OpenEye OEToolkits,1.5.0,218159,5139,DNP
C([C@@H](C(=O)O)N)[NH3+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218159,5139,DNP
"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1",InChI,InChI,1.03,218159,5139,DNP
N[C@@H](C[NH3+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,218159,5139,DNP
N[CH](C[NH3+])C(O)=O,SMILES,CACTVS,3.341,218159,5139,DNP
O=C(O)C(N)C[NH3+],SMILES,ACDLabs,10.04,218159,5139,DNP
PECYZEOJVXMISF-REOHCLBHSA-O,InChIKey,InChI,1.03,218159,5139,DNP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,218177,514,NH2
N,SMILES,ACDLabs,10.04,218177,514,NH2
[NH2],SMILES,CACTVS,3.341,218177,514,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,218177,514,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,218177,514,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218177,514,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,218177,514,NH2
CC=O,SMILES,CACTVS,3.341,218191,5140,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,218191,5140,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,218191,5140,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218191,5140,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,218191,5140,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,218191,5140,ACE
O=CC,SMILES,ACDLabs,10.04,218191,5140,ACE
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,218192,5140,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218192,5140,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,218192,5140,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,218192,5140,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,218192,5140,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,218192,5140,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,218192,5140,DAB
[Zn+2],SMILES,ACDLabs,10.04,218305,5147,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,218305,5147,ZN
[Zn++],SMILES,CACTVS,3.341,218305,5147,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218305,5147,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,218305,5147,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,218305,5147,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,218305,5147,ZN
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,218329,5148,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,218329,5148,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,218329,5148,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218329,5148,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,218329,5148,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,218329,5148,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,218329,5148,FES
InChI=1/H3N/h1H3,InChI,InChI,1.02b,218383,515,NH2
N,SMILES,ACDLabs,10.04,218383,515,NH2
[NH2],SMILES,CACTVS,3.341,218383,515,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,218383,515,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,218383,515,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218383,515,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,218383,515,NH2
[Ca+2],SMILES,ACDLabs,10.04,218463,5153,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,218463,5153,CA
[Ca++],SMILES,CACTVS,3.341,218463,5153,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218463,5153,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,218463,5153,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,218463,5153,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,218463,5153,CA
[Zn+2],SMILES,ACDLabs,10.04,218464,5153,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,218464,5153,ZN
[Zn++],SMILES,CACTVS,3.341,218464,5153,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218464,5153,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,218464,5153,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,218464,5153,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,218464,5153,ZN
[Ca+2],SMILES,ACDLabs,10.04,218545,5156,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,218545,5156,CA
[Ca++],SMILES,CACTVS,3.341,218545,5156,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218545,5156,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,218545,5156,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,218545,5156,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,218545,5156,CA
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,218563,5157,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,218563,5157,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,218563,5157,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218563,5157,AAR
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,218563,5157,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,218563,5157,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,218563,5157,AAR
[Zn+2],SMILES,ACDLabs,10.04,218707,5163,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,218707,5163,ZN
[Zn++],SMILES,CACTVS,3.341,218707,5163,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,218707,5163,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,218707,5163,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,218707,5163,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,218707,5163,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219017,5179,NH2
N,SMILES,ACDLabs,10.04,219017,5179,NH2
[NH2],SMILES,CACTVS,3.341,219017,5179,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219017,5179,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219017,5179,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219017,5179,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219017,5179,NH2
C(CCNC(=O)CNC(=O)CON)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,219112,5183,CLG
C(CCNC(=O)CNC(=O)CON)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219112,5183,CLG
"InChI=1S/C10H20N4O5/c11-7(10(17)18)3-1-2-4-13-8(15)5-14-9(16)6-19-12/h7H,1-6,11-12H2,(H,13,15)(H,14,16)(H,17,18)/t7-/m0/s1",InChI,InChI,1.03,219112,5183,CLG
NOCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,219112,5183,CLG
NOCC(=O)NCC(=O)NCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,219112,5183,CLG
O=C(NCCCCC(C(=O)O)N)CNC(=O)CON,SMILES,ACDLabs,10.04,219112,5183,CLG
SXRKCWXXAJCBMM-ZETCQYMHSA-N,InChIKey,InChI,1.03,219112,5183,CLG
C(CCNC(=O)CNC(=O)C=O)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,219113,5183,CLH
C(CCNC(=O)CNC(=O)C=O)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219113,5183,CLH
"InChI=1S/C10H17N3O5/c11-7(10(17)18)3-1-2-4-12-8(15)5-13-9(16)6-14/h6-7H,1-5,11H2,(H,12,15)(H,13,16)(H,17,18)/t7-/m0/s1",InChI,InChI,1.03,219113,5183,CLH
JGTOTYLLHQQHPV-ZETCQYMHSA-N,InChIKey,InChI,1.03,219113,5183,CLH
N[C@@H](CCCCNC(=O)CNC(=O)C=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,219113,5183,CLH
N[CH](CCCCNC(=O)CNC(=O)C=O)C(O)=O,SMILES,CACTVS,3.341,219113,5183,CLH
O=CC(=O)NCC(=O)NCCCCC(N)C(=O)O,SMILES,ACDLabs,10.04,219113,5183,CLH
C(CS)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,219114,5183,MPT
C(CS)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219114,5183,MPT
DKIDEFUBRARXTE-UHFFFAOYSA-N,InChIKey,InChI,1.03,219114,5183,MPT
"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",InChI,InChI,1.03,219114,5183,MPT
O=C(O)CCS,SMILES,ACDLabs,10.04,219114,5183,MPT
OC(=O)CCS,SMILES,CACTVS,3.341,219114,5183,MPT
OC(=O)CCS,SMILES_CANONICAL,CACTVS,3.341,219114,5183,MPT
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,219115,5183,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219115,5183,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,219115,5183,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,219115,5183,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,219115,5183,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,219115,5183,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,219115,5183,ABA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219116,5183,NH2
N,SMILES,ACDLabs,10.04,219116,5183,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219116,5183,NH2
[NH2],SMILES,CACTVS,3.341,219116,5183,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219116,5183,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219116,5183,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219116,5183,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219293,5192,NH2
N,SMILES,ACDLabs,10.04,219293,5192,NH2
[NH2],SMILES,CACTVS,3.341,219293,5192,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219293,5192,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219293,5192,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219293,5192,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219293,5192,NH2
[Ca+2],SMILES,ACDLabs,10.04,219331,5194,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,219331,5194,CA
[Ca++],SMILES,CACTVS,3.341,219331,5194,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219331,5194,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,219331,5194,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,219331,5194,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,219331,5194,CA
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1",InChI,InChI,1.03,219356,5196,DAR
ODKSFYDXXFIFQN-SCSAIBSYSA-O,InChIKey,InChI,1.03,219356,5196,DAR
O=C(O)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,219356,5196,DAR
N[CH](CCCNC(N)=[NH2+])C(O)=O,SMILES,CACTVS,3.341,219356,5196,DAR
C(CC(C(=O)O)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,219356,5196,DAR
N[C@H](CCCNC(N)=[NH2+])C(O)=O,SMILES_CANONICAL,CACTVS,3.341,219356,5196,DAR
C(C[C@H](C(=O)O)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219356,5196,DAR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219357,5196,NH2
N,SMILES,ACDLabs,10.04,219357,5196,NH2
[NH2],SMILES,CACTVS,3.341,219357,5196,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219357,5196,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219357,5196,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219357,5196,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219357,5196,NH2
CC=O,SMILES,CACTVS,3.341,219453,5201,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,219453,5201,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,219453,5201,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219453,5201,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,219453,5201,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,219453,5201,ACE
O=CC,SMILES,ACDLabs,10.04,219453,5201,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219454,5201,NH2
N,SMILES,ACDLabs,10.04,219454,5201,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219454,5201,NH2
[NH2],SMILES,CACTVS,3.341,219454,5201,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219454,5201,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219454,5201,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219454,5201,NH2
[Zn+2],SMILES,ACDLabs,10.04,219499,5203,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,219499,5203,ZN
[Zn++],SMILES,CACTVS,3.341,219499,5203,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219499,5203,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,219499,5203,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,219499,5203,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,219499,5203,ZN
[Ca+2],SMILES,ACDLabs,10.04,219564,5206,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,219564,5206,CA
[Ca++],SMILES,CACTVS,3.341,219564,5206,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219564,5206,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,219564,5206,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,219564,5206,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,219564,5206,CA
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,219705,5212,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,219705,5212,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,219705,5212,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219705,5212,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,219705,5212,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,219705,5212,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,219705,5212,PTR
N,SMILES,ACDLabs,10.04,219706,5212,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219706,5212,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219706,5212,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219706,5212,NH2
[NH2],SMILES,CACTVS,3.341,219706,5212,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219706,5212,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219706,5212,NH2
InChI=1S/Cu/q+1,InChI,InChI,1.03,219729,5213,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,219729,5213,CU1
[Cu+],SMILES,ACDLabs,10.04,219729,5213,CU1
[Cu+],SMILES,CACTVS,3.341,219729,5213,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,219729,5213,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,219729,5213,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219729,5213,CU1
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,219750,5214,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,219750,5214,ACE
O=CC,SMILES,ACDLabs,10.04,219750,5214,ACE
CC=O,SMILES,CACTVS,3.341,219750,5214,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,219750,5214,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,219750,5214,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219750,5214,ACE
N,SMILES,ACDLabs,10.04,219751,5214,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219751,5214,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219751,5214,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219751,5214,NH2
[NH2],SMILES,CACTVS,3.341,219751,5214,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219751,5214,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219751,5214,NH2
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,219776,5215,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,219776,5215,ACE
O=CC,SMILES,ACDLabs,10.04,219776,5215,ACE
CC=O,SMILES,CACTVS,3.341,219776,5215,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,219776,5215,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,219776,5215,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219776,5215,ACE
N,SMILES,ACDLabs,10.04,219777,5215,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219777,5215,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219777,5215,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219777,5215,NH2
[NH2],SMILES,CACTVS,3.341,219777,5215,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219777,5215,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219777,5215,NH2
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,219797,5216,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,219797,5216,ACE
O=CC,SMILES,ACDLabs,10.04,219797,5216,ACE
CC=O,SMILES,CACTVS,3.341,219797,5216,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,219797,5216,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,219797,5216,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219797,5216,ACE
N,SMILES,ACDLabs,10.04,219798,5216,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,219798,5216,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,219798,5216,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,219798,5216,NH2
[NH2],SMILES,CACTVS,3.341,219798,5216,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219798,5216,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,219798,5216,NH2
[Zn+2],SMILES,ACDLabs,10.04,219855,5219,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,219855,5219,ZN
[Zn++],SMILES,CACTVS,3.341,219855,5219,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,219855,5219,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,219855,5219,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,219855,5219,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,219855,5219,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,220303,5239,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,220303,5239,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,220303,5239,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,220303,5239,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,220303,5239,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,220303,5239,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,220303,5239,HEM
CP(=O)(O)OCC1C(CC(O1)N2C=CC(=NC2=O)N)O,SMILES,OpenEye OEToolkits,1.5.0,220442,5245,CMR
C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220442,5245,CMR
C[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=CC(=NC2=O)N,SMILES,CACTVS,3.341,220442,5245,CMR
C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=NC2=O)N,SMILES_CANONICAL,CACTVS,3.341,220442,5245,CMR
HGVVWCDXVSXKJT-LKEWCRSYSA-N,InChIKey,InChI,1.03,220442,5245,CMR
"InChI=1S/C10H16N3O6P/c1-20(16,17)18-5-7-6(14)4-9(19-7)13-3-2-8(11)12-10(13)15/h2-3,6-7,9,14H,4-5H2,1H3,(H,16,17)(H2,11,12,15)/t6-,7+,9+/m0/s1",InChI,InChI,1.03,220442,5245,CMR
O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)C,SMILES,ACDLabs,10.04,220442,5245,CMR
CP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O,SMILES,OpenEye OEToolkits,1.5.0,220443,5245,RMP
C[P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220443,5245,RMP
C[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23,SMILES,CACTVS,3.341,220443,5245,RMP
C[P@@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23,SMILES_CANONICAL,CACTVS,3.341,220443,5245,RMP
"InChI=1S/C11H16N5O5P/c1-22(18,19)20-3-7-6(17)2-8(21-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7+,8+/m0/s1",InChI,InChI,1.03,220443,5245,RMP
O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C,SMILES,ACDLabs,10.04,220443,5245,RMP
YNCYIAAXFUCITC-XLPZGREQSA-N,InChIKey,InChI,1.03,220443,5245,RMP
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,10.04,220467,5246,IIL
CC[C@@H](C)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,220467,5246,IIL
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,220467,5246,IIL
CC[C@@H](C)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220467,5246,IIL
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,220467,5246,IIL
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1",InChI,InChI,1.03,220467,5246,IIL
AGPKZVBTJJNPAG-UHNVWZDZSA-N,InChIKey,InChI,1.03,220467,5246,IIL
[Ca+2],SMILES,ACDLabs,10.04,220491,5247,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,220491,5247,CA
[Ca++],SMILES,CACTVS,3.341,220491,5247,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220491,5247,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,220491,5247,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,220491,5247,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,220491,5247,CA
[Zn+2],SMILES,ACDLabs,10.04,220540,5249,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,220540,5249,ZN
[Zn++],SMILES,CACTVS,3.341,220540,5249,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220540,5249,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,220540,5249,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,220540,5249,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,220540,5249,ZN
CC(C)CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,220689,5259,6IA
CC(C)CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220689,5259,6IA
CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,220689,5259,6IA
CC(C)CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,220689,5259,6IA
GZJXCRHEMLAMRA-SDBHATRESA-N,InChIKey,InChI,1.03,220689,5259,6IA
"InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1",InChI,InChI,1.03,220689,5259,6IA
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)C(O)C3O,SMILES,ACDLabs,10.04,220689,5259,6IA
[Fe+2],SMILES,ACDLabs,10.04,220714,5260,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,220714,5260,FE2
[Fe++],SMILES,CACTVS,3.341,220714,5260,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220714,5260,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,220714,5260,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,220714,5260,FE2
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,220714,5260,FE2
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,220893,5269,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,220893,5269,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,220893,5269,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,220893,5269,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,220893,5269,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,220893,5269,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,220893,5269,HEM
[Zn+2],SMILES,ACDLabs,10.04,220940,5271,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,220940,5271,ZN
[Zn++],SMILES,CACTVS,3.341,220940,5271,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220940,5271,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,220940,5271,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,220940,5271,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,220940,5271,ZN
[Fe+2],SMILES,ACDLabs,10.04,220941,5271,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,220941,5271,FE2
[Fe++],SMILES,CACTVS,3.341,220941,5271,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,220941,5271,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,220941,5271,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,220941,5271,FE2
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,220941,5271,FE2
O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,221107,5278,CH
NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,221107,5278,CH
NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1,SMILES,CACTVS,3.341,221107,5278,CH
C1=C(NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221107,5278,CH
C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,221107,5278,CH
"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,221107,5278,CH
ULTJSGLMABORQB-XVFCMESISA-O,InChIKey,InChI,1.03,221107,5278,CH
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,221129,5279,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,221129,5279,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,221129,5279,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221129,5279,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,221129,5279,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,221129,5279,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,221129,5279,HEC
CC=O,SMILES,CACTVS,3.341,221223,5283,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,221223,5283,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,221223,5283,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221223,5283,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,221223,5283,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,221223,5283,ACE
O=CC,SMILES,ACDLabs,10.04,221223,5283,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,221224,5283,NH2
N,SMILES,ACDLabs,10.04,221224,5283,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,221224,5283,NH2
[NH2],SMILES,CACTVS,3.341,221224,5283,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,221224,5283,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,221224,5283,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221224,5283,NH2
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,221288,5286,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,221288,5286,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,221288,5286,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221288,5286,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,221288,5286,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,221288,5286,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,221288,5286,AYA
N,SMILES,ACDLabs,10.04,221289,5286,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,221289,5286,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,221289,5286,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,221289,5286,NH2
[NH2],SMILES,CACTVS,3.341,221289,5286,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221289,5286,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,221289,5286,NH2
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,221326,5288,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,221326,5288,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,221326,5288,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221326,5288,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,221326,5288,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,221326,5288,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,221326,5288,PTR
[Zn+2],SMILES,ACDLabs,10.04,221453,5294,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,221453,5294,ZN
[Zn++],SMILES,CACTVS,3.341,221453,5294,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221453,5294,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,221453,5294,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,221453,5294,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,221453,5294,ZN
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,221599,53,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221599,53,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,221599,53,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,221599,53,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,221599,53,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,221599,53,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,221599,53,PCA
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.0,221664,5301,A2G
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,221664,5301,A2G
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,221664,5301,A2G
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,221664,5301,A2G
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",InChI,InChI,1.03,221664,5301,A2G
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,221664,5301,A2G
OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,InChI,1.03,221664,5301,A2G
CC=O,SMILES,CACTVS,3.341,221665,5301,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,221665,5301,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,221665,5301,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221665,5301,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,221665,5301,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,221665,5301,ACE
O=CC,SMILES,ACDLabs,10.04,221665,5301,ACE
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,221732,5304,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,221732,5304,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,221732,5304,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,221732,5304,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,221732,5304,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,221732,5304,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,221732,5304,HEM
[Zn+2],SMILES,ACDLabs,10.04,221780,5306,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,221780,5306,ZN
[Zn++],SMILES,CACTVS,3.341,221780,5306,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221780,5306,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,221780,5306,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,221780,5306,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,221780,5306,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,221838,5309,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,221838,5309,ZN
[Zn++],SMILES,CACTVS,3.341,221838,5309,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,221838,5309,ZN
[Zn+2],SMILES,ACDLabs,10.04,221838,5309,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,221838,5309,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221838,5309,ZN
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,221890,5310,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,221890,5310,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,221890,5310,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221890,5310,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,221890,5310,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,221890,5310,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,221890,5310,PTR
[Zn+2],SMILES,ACDLabs,10.04,221938,5312,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,221938,5312,ZN
[Zn++],SMILES,CACTVS,3.341,221938,5312,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221938,5312,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,221938,5312,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,221938,5312,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,221938,5312,ZN
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,221974,5314,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,221974,5314,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,221974,5314,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,221974,5314,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,221974,5314,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,221974,5314,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,221974,5314,PTR
OC/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,222091,5319,RTL
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.341,222091,5319,RTL
CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.341,222091,5319,RTL
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=CCO)C)\C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222091,5319,RTL
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C,SMILES,OpenEye OEToolkits,1.5.0,222091,5319,RTL
"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,222091,5319,RTL
FPIPGXGPPPQFEQ-OVSJKPMPSA-N,InChIKey,InChI,1.03,222091,5319,RTL
InChI=1S/Zn/q+2,InChI,InChI,1.03,222285,5327,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,222285,5327,ZN
[Zn++],SMILES,CACTVS,3.341,222285,5327,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,222285,5327,ZN
[Zn+2],SMILES,ACDLabs,10.04,222285,5327,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,222285,5327,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222285,5327,ZN
OC/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,222374,5331,RTL
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,CACTVS,3.341,222374,5331,RTL
CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,CACTVS,3.341,222374,5331,RTL
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=CCO)C)\C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222374,5331,RTL
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C,SMILES,OpenEye OEToolkits,1.5.0,222374,5331,RTL
"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",InChI,InChI,1.03,222374,5331,RTL
FPIPGXGPPPQFEQ-OVSJKPMPSA-N,InChIKey,InChI,1.03,222374,5331,RTL
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,222401,5332,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,222401,5332,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,222401,5332,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222401,5332,MYR
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,222401,5332,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,222401,5332,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,222401,5332,MYR
[Ca+2],SMILES,ACDLabs,10.04,222402,5332,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,222402,5332,CA
[Ca++],SMILES,CACTVS,3.341,222402,5332,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222402,5332,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,222402,5332,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,222402,5332,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,222402,5332,CA
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,222423,5333,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,222423,5333,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,222423,5333,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,222423,5333,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,222423,5333,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,222423,5333,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,222423,5333,HEM
[Zn+2],SMILES,ACDLabs,10.04,222472,5335,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,222472,5335,ZN
[Zn++],SMILES,CACTVS,3.341,222472,5335,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222472,5335,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,222472,5335,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,222472,5335,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,222472,5335,ZN
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,222492,5337,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,222492,5337,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,222492,5337,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222492,5337,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,222492,5337,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,222492,5337,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,222492,5337,FES
InChI=1S/Zn/q+2,InChI,InChI,1.03,222599,5342,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,222599,5342,ZN
[Zn++],SMILES,CACTVS,3.341,222599,5342,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,222599,5342,ZN
[Zn+2],SMILES,ACDLabs,10.04,222599,5342,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,222599,5342,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222599,5342,ZN
[Sm+3],SMILES,ACDLabs,10.04,222648,5344,SM
[Sm+3],SMILES_CANONICAL,CACTVS,3.341,222648,5344,SM
[Sm+3],SMILES,CACTVS,3.341,222648,5344,SM
[Sm+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222648,5344,SM
[Sm+3],SMILES,OpenEye OEToolkits,1.5.0,222648,5344,SM
InChI=1S/Sm/q+3,InChI,InChI,1.03,222648,5344,SM
DOSGOCSVHPUUIA-UHFFFAOYSA-N,InChIKey,InChI,1.03,222648,5344,SM
[Mg+2],SMILES,ACDLabs,10.04,222707,5347,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,222707,5347,MG
[Mg++],SMILES,CACTVS,3.341,222707,5347,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,222707,5347,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,222707,5347,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,222707,5347,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,222707,5347,MG
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O],SMILES,CACTVS,3.370,222786,5351,MTN
CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O],SMILES_CANONICAL,CACTVS,3.370,222786,5351,MTN
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C,SMILES,OpenEye OEToolkits,1.7.2,222786,5351,MTN
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,222786,5351,MTN
"InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3",InChI,InChI,1.03,222786,5351,MTN
MXZPGYFBZHBAQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,222786,5351,MTN
ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C,SMILES,ACDLabs,12.01,222786,5351,MTN
[Zn+2],SMILES,ACDLabs,10.04,223025,5363,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,223025,5363,ZN
[Zn++],SMILES,CACTVS,3.341,223025,5363,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223025,5363,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,223025,5363,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,223025,5363,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,223025,5363,ZN
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,223134,5368,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,223134,5368,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,223134,5368,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,223134,5368,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,223134,5368,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,223134,5368,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223134,5368,GDP
InChI=1S/Mg/q+2,InChI,InChI,1.03,223135,5368,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,223135,5368,MG
[Mg+2],SMILES,ACDLabs,10.04,223135,5368,MG
[Mg++],SMILES,CACTVS,3.341,223135,5368,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,223135,5368,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,223135,5368,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223135,5368,MG
[Zn+2],SMILES,ACDLabs,10.04,223151,5369,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,223151,5369,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,223151,5369,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,223151,5369,ZN
[Zn++],SMILES,CACTVS,3.341,223151,5369,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223151,5369,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,223151,5369,ZN
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,223189,5370,P11
Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223189,5370,P11
Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C,SMILES,CACTVS,3.341,223189,5370,P11
Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C,SMILES_CANONICAL,CACTVS,3.341,223189,5370,P11
"InChI=1S/C41H55N17O8/c1-53(2)17-8-12-42-31(59)9-13-44-37(62)28-20-26(22-56(28)5)48-41(66)36-52-30(24-58(36)7)50-33(61)11-15-46-39(64)35-51-29(23-57(35)6)49-32(60)10-14-45-38(63)27-19-25(21-55(27)4)47-40(65)34-43-16-18-54(34)3/h16,18-24H,8-15,17H2,1-7H3,(H,42,59)(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,60)(H,50,61)/p+1",InChI,InChI,1.03,223189,5370,P11
O=C(c3nc(NC(=O)CCNC(=O)c2cc(NC(=O)c1nccn1C)cn2C)cn3C)NCCC(=O)Nc5nc(C(=O)Nc4cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c4)C)n(c5)C,SMILES,ACDLabs,10.04,223189,5370,P11
XZTAUBIMIILCRT-UHFFFAOYSA-O,InChIKey,InChI,1.03,223189,5370,P11
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,223228,5372,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,223228,5372,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,223228,5372,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223228,5372,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,223228,5372,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,223228,5372,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,223228,5372,HEC
O=CC,SMILES,ACDLabs,10.04,223332,5377,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,223332,5377,ACE
CC=O,SMILES,CACTVS,3.341,223332,5377,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223332,5377,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,223332,5377,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,223332,5377,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,223332,5377,ACE
N,SMILES,ACDLabs,10.04,223333,5377,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,223333,5377,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,223333,5377,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,223333,5377,NH2
[NH2],SMILES,CACTVS,3.341,223333,5377,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223333,5377,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,223333,5377,NH2
[Ca+2],SMILES,ACDLabs,10.04,223334,5377,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,223334,5377,CA
[Ca++],SMILES,CACTVS,3.341,223334,5377,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223334,5377,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,223334,5377,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,223334,5377,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,223334,5377,CA
N,SMILES,ACDLabs,10.04,223380,5379,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,223380,5379,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,223380,5379,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,223380,5379,NH2
[NH2],SMILES,CACTVS,3.341,223380,5379,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223380,5379,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,223380,5379,NH2
CC(C)CC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.7.0,223442,5383,MLE
CC(C)C[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,223442,5383,MLE
CN[C@@H](CC(C)C)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,223442,5383,MLE
CN[CH](CC(C)C)C(O)=O,SMILES,CACTVS,3.370,223442,5383,MLE
"InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,223442,5383,MLE
O=C(O)C(NC)CC(C)C,SMILES,ACDLabs,12.01,223442,5383,MLE
XJODGRWDFZVTKW-LURJTMIESA-N,InChIKey,InChI,1.03,223442,5383,MLE
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,223457,5384,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223457,5384,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,223457,5384,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,223457,5384,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,223457,5384,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,223457,5384,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,223457,5384,PCA
O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3,SMILES,ACDLabs,10.04,223489,5386,BEP
CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3,SMILES_CANONICAL,CACTVS,3.341,223489,5386,BEP
CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3,SMILES,CACTVS,3.341,223489,5386,BEP
CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223489,5386,BEP
CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,SMILES,OpenEye OEToolkits,1.5.0,223489,5386,BEP
"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1",InChI,InChI,1.03,223489,5386,BEP
UIEATEWHFDRYRU-DEOSSOPVSA-N,InChIKey,InChI,1.03,223489,5386,BEP
[Ca+2],SMILES,ACDLabs,10.04,223490,5386,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,223490,5386,CA
[Ca++],SMILES,CACTVS,3.341,223490,5386,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223490,5386,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,223490,5386,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,223490,5386,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,223490,5386,CA
C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,223697,5394,PSU
C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223697,5394,PSU
"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",InChI,InChI,1.03,223697,5394,PSU
MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,InChI,1.03,223697,5394,PSU
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O,SMILES,ACDLabs,10.04,223697,5394,PSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,223697,5394,PSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O,SMILES,CACTVS,3.341,223697,5394,PSU
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,223742,5396,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,223742,5396,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223742,5396,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,223742,5396,NAP
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,224717,545,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224717,545,AAC
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,223742,5396,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,223742,5396,NAP
n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2,SMILES,ACDLabs,10.04,223743,5396,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,223743,5396,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES,CACTVS,3.341,223743,5396,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223743,5396,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES,OpenEye OEToolkits,1.5.0,223743,5396,TOP
"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",InChI,InChI,1.03,223743,5396,TOP
IEDVJHCEMCRBQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,223743,5396,TOP
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",InChI,InChI,1.03,223934,5403,TRP
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,223934,5403,TRP
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,223934,5403,TRP
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,223934,5403,TRP
QIVBCDIJIAJPQS-VIFPVBQESA-N,InChIKey,InChI,1.03,223934,5403,TRP
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,223934,5403,TRP
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223934,5403,TRP
CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO,SMILES,OpenEye OEToolkits,1.5.0,223950,5404,BB2
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,SMILES_CANONICAL,CACTVS,3.341,223950,5404,BB2
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,223950,5404,BB2
CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO,SMILES,CACTVS,3.341,223950,5404,BB2
"InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1",InChI,InChI,1.03,223950,5404,BB2
O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C,SMILES,ACDLabs,10.04,223950,5404,BB2
XJLATMLVMSFZBN-VYDXJSESSA-N,InChIKey,InChI,1.03,223950,5404,BB2
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,224002,5406,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,224002,5406,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,224002,5406,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224002,5406,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,224002,5406,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,224002,5406,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,224002,5406,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,224405,543,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224405,543,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,224405,543,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,224405,543,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,224405,543,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,224405,543,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,224405,543,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,224406,543,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224406,543,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,224406,543,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,224406,543,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,224406,543,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,224406,543,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,224406,543,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,224561,544,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224561,544,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,224561,544,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,224561,544,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,224561,544,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,224561,544,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,224561,544,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,224562,544,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224562,544,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,224562,544,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,224562,544,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,224562,544,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,224562,544,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,224562,544,HEC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,224717,545,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,224717,545,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,224717,545,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,224717,545,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,224717,545,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,224718,545,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224718,545,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,224718,545,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,224718,545,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,224718,545,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,224718,545,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,224718,545,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,224907,546,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224907,546,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,224907,546,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,224907,546,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,224907,546,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,224907,546,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,224907,546,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,224908,546,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224908,546,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,224908,546,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,224908,546,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,224908,546,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,224908,546,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,224908,546,HEC
[Zn+2],SMILES,ACDLabs,10.04,224994,5464,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,224994,5464,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,224994,5464,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,224994,5464,ZN
[Zn++],SMILES,CACTVS,3.341,224994,5464,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,224994,5464,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,224994,5464,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,225037,5466,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,225037,5466,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,225037,5466,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,225037,5466,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,225037,5466,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,225037,5466,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,225037,5466,HEM
c1cc(ccc1CC(C(=O)N)N)O,SMILES,OpenEye OEToolkits,1.5.0,225330,548,TYC
c1cc(ccc1C[C@@H](C(=O)N)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,225330,548,TYC
"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",InChI,InChI,1.03,225330,548,TYC
N[C@@H](Cc1ccc(O)cc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,225330,548,TYC
N[CH](Cc1ccc(O)cc1)C(N)=O,SMILES,CACTVS,3.341,225330,548,TYC
O=C(N)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,225330,548,TYC
PQFMNVGMJJMLAE-QMMMGPOBSA-N,InChIKey,InChI,1.03,225330,548,TYC
[Ca+2],SMILES,ACDLabs,10.04,225358,5480,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,225358,5480,CA
[Ca++],SMILES,CACTVS,3.341,225358,5480,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,225358,5480,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,225358,5480,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,225358,5480,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,225358,5480,CA
[Zn+2],SMILES,ACDLabs,10.04,225443,5483,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,225443,5483,ZN
[Zn++],SMILES,CACTVS,3.341,225443,5483,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,225443,5483,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,225443,5483,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,225443,5483,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,225443,5483,ZN
InChI=1S/Cu/q+1,InChI,InChI,1.03,225923,5505,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,225923,5505,CU1
[Cu+],SMILES,ACDLabs,10.04,225923,5505,CU1
[Cu+],SMILES,CACTVS,3.341,225923,5505,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,225923,5505,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,225923,5505,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,225923,5505,CU1
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,226045,5511,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,226045,5511,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,226045,5511,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226045,5511,GDP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,226045,5511,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,226045,5511,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,226045,5511,GDP
[Mg+2],SMILES,ACDLabs,10.04,226046,5511,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,226046,5511,MG
[Mg++],SMILES,CACTVS,3.341,226046,5511,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226046,5511,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,226046,5511,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,226046,5511,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,226046,5511,MG
[Zn+2],SMILES,ACDLabs,10.04,226433,5525,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,226433,5525,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,226433,5525,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,226433,5525,ZN
[Zn++],SMILES,CACTVS,3.341,226433,5525,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226433,5525,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,226433,5525,ZN
COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226530,5530,OMC
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226530,5530,OMC
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N,SMILES_CANONICAL,CACTVS,3.341,226530,5530,OMC
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N,SMILES,CACTVS,3.341,226530,5530,OMC
"InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1",InChI,InChI,1.03,226530,5530,OMC
O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O,SMILES,ACDLabs,10.04,226530,5530,OMC
USRXKJOTSNCJMA-ZOQUXTDFSA-N,InChIKey,InChI,1.03,226530,5530,OMC
COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226531,5530,OMG
CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226531,5530,OMG
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N,SMILES_CANONICAL,CACTVS,3.341,226531,5530,OMG
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N,SMILES,CACTVS,3.341,226531,5530,OMG
"InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,226531,5530,OMG
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O,SMILES,ACDLabs,10.04,226531,5530,OMG
YPMKZCOIEXUDSS-KQYNXXCUSA-N,InChIKey,InChI,1.03,226531,5530,OMG
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,226532,5530,5MC
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N,SMILES,CACTVS,3.341,226532,5530,5MC
CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226532,5530,5MC
CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226532,5530,5MC
"InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1",InChI,InChI,1.03,226532,5530,5MC
NJQONZSFUKNYOY-JXOAFFINSA-N,InChIKey,InChI,1.03,226532,5530,5MC
O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,226532,5530,5MC
COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226555,5531,OMC
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226555,5531,OMC
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N,SMILES_CANONICAL,CACTVS,3.341,226555,5531,OMC
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N,SMILES,CACTVS,3.341,226555,5531,OMC
"InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1",InChI,InChI,1.03,226555,5531,OMC
O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O,SMILES,ACDLabs,10.04,226555,5531,OMC
USRXKJOTSNCJMA-ZOQUXTDFSA-N,InChIKey,InChI,1.03,226555,5531,OMC
COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226556,5531,OMG
CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226556,5531,OMG
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N,SMILES_CANONICAL,CACTVS,3.341,226556,5531,OMG
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N,SMILES,CACTVS,3.341,226556,5531,OMG
"InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,226556,5531,OMG
O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O,SMILES,ACDLabs,10.04,226556,5531,OMG
YPMKZCOIEXUDSS-KQYNXXCUSA-N,InChIKey,InChI,1.03,226556,5531,OMG
CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,226557,5531,5MC
CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N,SMILES,CACTVS,3.341,226557,5531,5MC
CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226557,5531,5MC
CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226557,5531,5MC
"InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1",InChI,InChI,1.03,226557,5531,5MC
NJQONZSFUKNYOY-JXOAFFINSA-N,InChIKey,InChI,1.03,226557,5531,5MC
O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C,SMILES,ACDLabs,10.04,226557,5531,5MC
CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)N,SMILES_CANONICAL,CACTVS,3.341,226558,5531,1MG
CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)N,SMILES,CACTVS,3.341,226558,5531,1MG
CN1C(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N=C1N,SMILES,OpenEye OEToolkits,1.5.0,226558,5531,1MG
CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C1N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226558,5531,1MG
"InChI=1S/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,226558,5531,1MG
O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3O)COP(=O)(O)O,SMILES,ACDLabs,10.04,226558,5531,1MG
RQNAZTAAOUHEIL-KQYNXXCUSA-N,InChIKey,InChI,1.03,226558,5531,1MG
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,226766,5540,FMN
"InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H",InChI,InChI,1.02b,226766,5540,FMN
FVTCRASFADXXNN-DDLGOASUDN,InChIKey,InChI,1.02b,226766,5540,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,226766,5540,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,226766,5540,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226766,5540,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,226766,5540,FMN
[Ca+2],SMILES,ACDLabs,10.04,226849,5544,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,226849,5544,CA
[Ca++],SMILES,CACTVS,3.341,226849,5544,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226849,5544,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,226849,5544,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,226849,5544,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,226849,5544,CA
N,SMILES,ACDLabs,10.04,226929,5548,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,226929,5548,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,226929,5548,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,226929,5548,NH2
[NH2],SMILES,CACTVS,3.341,226929,5548,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226929,5548,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,226929,5548,NH2
N,SMILES,ACDLabs,10.04,226964,5549,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,226964,5549,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,226964,5549,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,226964,5549,NH2
[NH2],SMILES,CACTVS,3.341,226964,5549,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,226964,5549,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,226964,5549,NH2
N,SMILES,ACDLabs,10.04,227004,5550,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,227004,5550,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,227004,5550,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,227004,5550,NH2
[NH2],SMILES,CACTVS,3.341,227004,5550,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227004,5550,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,227004,5550,NH2
[Zn+2],SMILES,ACDLabs,10.04,227115,5555,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,227115,5555,ZN
[Zn++],SMILES,CACTVS,3.341,227115,5555,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227115,5555,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,227115,5555,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,227115,5555,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,227115,5555,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,227139,5556,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,227139,5556,ZN
[Zn++],SMILES,CACTVS,3.341,227139,5556,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,227139,5556,ZN
[Zn+2],SMILES,ACDLabs,10.04,227139,5556,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,227139,5556,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227139,5556,ZN
O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C,SMILES,ACDLabs,10.04,227577,5571,FMN
"InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H",InChI,InChI,1.02b,227577,5571,FMN
FVTCRASFADXXNN-DDLGOASUDN,InChIKey,InChI,1.02b,227577,5571,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,227577,5571,FMN
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C,SMILES,CACTVS,3.341,227577,5571,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227577,5571,FMN
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,227577,5571,FMN
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,227643,5575,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,227643,5575,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,227643,5575,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,227643,5575,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,227643,5575,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,227643,5575,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227643,5575,PCA
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,227662,5576,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,227662,5576,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,227662,5576,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227662,5576,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227662,5576,ATP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,227886,5585,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,227886,5585,HYP
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,227662,5576,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,227662,5576,ATP
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227775,5580,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227775,5580,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227775,5580,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,227775,5580,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,227775,5580,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,227775,5580,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,227775,5580,ABA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227776,5580,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227776,5580,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,227776,5580,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,227776,5580,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227776,5580,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,227776,5580,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,227776,5580,DHA
C(CS)N,SMILES,OpenEye OEToolkits,1.5.0,227777,5580,DHL
C(CS)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227777,5580,DHL
"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",InChI,InChI,1.03,227777,5580,DHL
NCCS,SMILES,CACTVS,3.341,227777,5580,DHL
NCCS,SMILES_CANONICAL,CACTVS,3.341,227777,5580,DHL
SCCN,SMILES,ACDLabs,10.04,227777,5580,DHL
UFULAYFCSOUIOV-UHFFFAOYSA-N,InChIKey,InChI,1.03,227777,5580,DHL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227797,5581,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227797,5581,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227797,5581,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,227797,5581,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,227797,5581,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,227797,5581,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,227797,5581,ABA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227798,5581,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227798,5581,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,227798,5581,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,227798,5581,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227798,5581,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,227798,5581,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,227798,5581,DHA
C(CS)N,SMILES,OpenEye OEToolkits,1.5.0,227799,5581,DHL
C(CS)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227799,5581,DHL
"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",InChI,InChI,1.03,227799,5581,DHL
NCCS,SMILES,CACTVS,3.341,227799,5581,DHL
NCCS,SMILES_CANONICAL,CACTVS,3.341,227799,5581,DHL
SCCN,SMILES,ACDLabs,10.04,227799,5581,DHL
UFULAYFCSOUIOV-UHFFFAOYSA-N,InChIKey,InChI,1.03,227799,5581,DHL
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227819,5582,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227819,5582,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227819,5582,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,227819,5582,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,227819,5582,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,227819,5582,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,227819,5582,ABA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227820,5582,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227820,5582,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,227820,5582,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,227820,5582,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227820,5582,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,227820,5582,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,227820,5582,DHA
C(CS)N,SMILES,OpenEye OEToolkits,1.5.0,227821,5582,DHL
C(CS)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227821,5582,DHL
"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",InChI,InChI,1.03,227821,5582,DHL
NCCS,SMILES,CACTVS,3.341,227821,5582,DHL
NCCS,SMILES_CANONICAL,CACTVS,3.341,227821,5582,DHL
SCCN,SMILES,ACDLabs,10.04,227821,5582,DHL
UFULAYFCSOUIOV-UHFFFAOYSA-N,InChIKey,InChI,1.03,227821,5582,DHL
[Cu+2],SMILES,ACDLabs,10.04,227862,5584,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,227862,5584,CU
[Cu++],SMILES,CACTVS,3.341,227862,5584,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227862,5584,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,227862,5584,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,227862,5584,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,227862,5584,CU
C(C(C(=O)O)C(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,227885,5585,CGU
C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227885,5585,CGU
"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",InChI,InChI,1.03,227885,5585,CGU
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227885,5585,CGU
N[CH](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,227885,5585,CGU
O=C(O)C(C(=O)O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,227885,5585,CGU
UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,InChI,1.03,227885,5585,CGU
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,227886,5585,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227886,5585,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,227886,5585,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,227886,5585,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,227886,5585,HYP
c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,227905,5586,P5P
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227905,5586,P5P
"InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1",InChI,InChI,1.03,227905,5586,P5P
MCWDCZIDTUQRHK-FDDDBJFASA-N,InChIKey,InChI,1.03,227905,5586,P5P
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES_CANONICAL,CACTVS,3.341,227905,5586,P5P
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES,CACTVS,3.341,227905,5586,P5P
O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O,SMILES,ACDLabs,10.04,227905,5586,P5P
c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,227925,5587,P5P
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227925,5587,P5P
"InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1",InChI,InChI,1.03,227925,5587,P5P
MCWDCZIDTUQRHK-FDDDBJFASA-N,InChIKey,InChI,1.03,227925,5587,P5P
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES_CANONICAL,CACTVS,3.341,227925,5587,P5P
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES,CACTVS,3.341,227925,5587,P5P
O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O,SMILES,ACDLabs,10.04,227925,5587,P5P
c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,227945,5588,P5P
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,227945,5588,P5P
"InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1",InChI,InChI,1.03,227945,5588,P5P
MCWDCZIDTUQRHK-FDDDBJFASA-N,InChIKey,InChI,1.03,227945,5588,P5P
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES_CANONICAL,CACTVS,3.341,227945,5588,P5P
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES,CACTVS,3.341,227945,5588,P5P
O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O,SMILES,ACDLabs,10.04,227945,5588,P5P
[Zn+2],SMILES,ACDLabs,10.04,228073,5592,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,228073,5592,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,228073,5592,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,228073,5592,ZN
[Zn++],SMILES,CACTVS,3.341,228073,5592,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228073,5592,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,228073,5592,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,228098,5593,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,228098,5593,ZN
[Zn++],SMILES,CACTVS,3.341,228098,5593,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,228098,5593,ZN
[Zn+2],SMILES,ACDLabs,10.04,228098,5593,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,228098,5593,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228098,5593,ZN
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,228252,5597,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,228252,5597,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,228252,5597,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,228252,5597,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,228252,5597,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,228252,5597,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,228252,5597,HEM
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,228338,5600,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,228338,5600,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,228338,5600,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228338,5600,FME
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,228338,5600,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,228338,5600,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,228338,5600,FME
[Zn+2],SMILES,ACDLabs,10.04,228339,5600,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,228339,5600,ZN
[Zn++],SMILES,CACTVS,3.341,228339,5600,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228339,5600,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,228339,5600,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,228339,5600,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,228339,5600,ZN
O=CNC(C(=O)O)CCSC,SMILES,ACDLabs,10.04,228373,5601,FME
CSCC[C@H](NC=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,228373,5601,FME
CSCC[CH](NC=O)C(O)=O,SMILES,CACTVS,3.341,228373,5601,FME
CSCC[C@@H](C(=O)O)NC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228373,5601,FME
CSCCC(C(=O)O)NC=O,SMILES,OpenEye OEToolkits,1.5.0,228373,5601,FME
"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",InChI,InChI,1.03,228373,5601,FME
PYUSHNKNPOHWEZ-YFKPBYRVSA-N,InChIKey,InChI,1.03,228373,5601,FME
[Zn+2],SMILES,ACDLabs,10.04,228374,5601,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,228374,5601,ZN
[Zn++],SMILES,CACTVS,3.341,228374,5601,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228374,5601,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,228374,5601,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,228374,5601,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,228374,5601,ZN
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,228555,5608,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228555,5608,DTR
InChI=1S/Zn/q+2,InChI,InChI,1.03,229872,5669,ZN
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,228555,5608,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,228555,5608,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,228555,5608,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,228555,5608,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,228555,5608,DTR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,228556,5608,NH2
N,SMILES,ACDLabs,10.04,228556,5608,NH2
[NH2],SMILES,CACTVS,3.341,228556,5608,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,228556,5608,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,228556,5608,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228556,5608,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,228556,5608,NH2
CC=O,SMILES,CACTVS,3.341,228666,5613,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,228666,5613,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,228666,5613,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228666,5613,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,228666,5613,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,228666,5613,ACE
O=CC,SMILES,ACDLabs,10.04,228666,5613,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,228667,5613,NH2
N,SMILES,ACDLabs,10.04,228667,5613,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,228667,5613,NH2
[NH2],SMILES,CACTVS,3.341,228667,5613,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,228667,5613,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,228667,5613,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228667,5613,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,228767,5618,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,228767,5618,CA
[Ca++],SMILES,CACTVS,3.341,228767,5618,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,228767,5618,CA
[Ca+2],SMILES,ACDLabs,10.04,228767,5618,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,228767,5618,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228767,5618,CA
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,228961,5625,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,228961,5625,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,228961,5625,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,228961,5625,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,228961,5625,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,228961,5625,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,228961,5625,HEC
[Zn+2],SMILES,ACDLabs,10.04,229012,5627,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,229012,5627,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,229012,5627,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,229012,5627,ZN
[Zn++],SMILES,CACTVS,3.341,229012,5627,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,229012,5627,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,229012,5627,ZN
O=C(NO)CC1C(OC(=O)CCCCCCCCCCCCC)C(O)C(OC1)CO,SMILES,ACDLabs,10.04,229013,5627,TUX
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@H](CO)[C@H]1O)CC(=O)NO,SMILES_CANONICAL,CACTVS,3.341,229013,5627,TUX
CCCCCCCCCCCCCC(=O)O[CH]1[CH](CO[CH](CO)[CH]1O)CC(=O)NO,SMILES,CACTVS,3.341,229013,5627,TUX
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,229013,5627,TUX
CCCCCCCCCCCCCC(=O)OC1C(COC(C1O)CO)CC(=O)NO,SMILES,OpenEye OEToolkits,1.5.0,229013,5627,TUX
"InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1",InChI,InChI,1.03,229013,5627,TUX
INAPDIIIYSWKOC-XHIHJMKYSA-N,InChIKey,InChI,1.03,229013,5627,TUX
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,229667,5660,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,229667,5660,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,229667,5660,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,229667,5660,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,229667,5660,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,229667,5660,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,229667,5660,HEM
InChI=1/Zn/q+2,InChI,InChI,1.02b,229804,5667,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,229804,5667,ZN
[Zn++],SMILES,CACTVS,3.341,229804,5667,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,229804,5667,ZN
[Zn+2],SMILES,ACDLabs,10.04,229804,5667,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,229804,5667,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,229804,5667,ZN
[Zn+2],SMILES,ACDLabs,10.04,229828,5668,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,229828,5668,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,229828,5668,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,229828,5668,ZN
[Zn++],SMILES,CACTVS,3.341,229828,5668,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,229828,5668,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,229828,5668,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,229872,5669,ZN
[Zn++],SMILES,CACTVS,3.341,229872,5669,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,229872,5669,ZN
[Zn+2],SMILES,ACDLabs,10.04,229872,5669,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,229872,5669,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,229872,5669,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,229977,5673,NH2
N,SMILES,ACDLabs,10.04,229977,5673,NH2
[NH2],SMILES,CACTVS,3.341,229977,5673,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,229977,5673,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,229977,5673,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,229977,5673,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,229977,5673,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,230000,5674,NH2
N,SMILES,ACDLabs,10.04,230000,5674,NH2
[NH2],SMILES,CACTVS,3.341,230000,5674,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,230000,5674,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,230000,5674,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230000,5674,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,230000,5674,NH2
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,230020,5675,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,230020,5675,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,230020,5675,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,230020,5675,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,230020,5675,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,230020,5675,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,230020,5675,NLW
InChI=1/Zn/q+2,InChI,InChI,1.02b,230453,5692,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,230453,5692,ZN
[Zn++],SMILES,CACTVS,3.341,230453,5692,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,230453,5692,ZN
[Zn+2],SMILES,ACDLabs,10.04,230453,5692,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,230453,5692,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230453,5692,ZN
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,230477,5693,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,230477,5693,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,230477,5693,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,230477,5693,PTR
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,230477,5693,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,230477,5693,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230477,5693,PTR
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,230706,5703,SSU
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230706,5703,SSU
"InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,230706,5703,SSU
NSEBKRRODBXALJ-XVFCMESISA-N,InChIKey,InChI,1.03,230706,5703,SSU
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=S)(O)O,SMILES,ACDLabs,10.04,230706,5703,SSU
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,230706,5703,SSU
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,230706,5703,SSU
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,230792,5707,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,230792,5707,CA
[Ca++],SMILES,CACTVS,3.341,230792,5707,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,230792,5707,CA
[Ca+2],SMILES,ACDLabs,10.04,230792,5707,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,230792,5707,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230792,5707,CA
O=P(O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O,SMILES,ACDLabs,10.04,230905,5712,M7G
CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N,SMILES_CANONICAL,CACTVS,3.341,230905,5712,M7G
CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N,SMILES,CACTVS,3.341,230905,5712,M7G
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230905,5712,M7G
CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,230905,5712,M7G
"InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,230905,5712,M7G
QQODJOAVWUWVHJ-KQYNXXCUSA-N,InChIKey,InChI,1.03,230905,5712,M7G
InChI=1S/Ni/q+2,InChI,InChI,1.03,230956,5715,NI
[Ni++],SMILES,CACTVS,3.341,230956,5715,NI
[Ni++],SMILES_CANONICAL,CACTVS,3.341,230956,5715,NI
[Ni+2],SMILES,ACDLabs,10.04,230956,5715,NI
[Ni+2],SMILES,OpenEye OEToolkits,1.5.0,230956,5715,NI
[Ni+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,230956,5715,NI
VEQPNABPJHWNSG-UHFFFAOYSA-N,InChIKey,InChI,1.03,230956,5715,NI
[Ca+2],SMILES,ACDLabs,10.04,231087,5722,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,231087,5722,CA
[Ca++],SMILES,CACTVS,3.341,231087,5722,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231087,5722,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,231087,5722,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,231087,5722,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,231087,5722,CA
GFANZDFKCCJYRF-NSISKUIASA-N,InChIKey,InChI,1.03,231271,5730,BAP
"InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1",InChI,InChI,1.03,231271,5730,BAP
OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O,SMILES,ACDLabs,10.04,231271,5730,BAP
O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,231271,5730,BAP
O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O,SMILES,CACTVS,3.341,231271,5730,BAP
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O,SMILES,OpenEye OEToolkits,1.5.0,231271,5730,BAP
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231271,5730,BAP
[Ca+2],SMILES,ACDLabs,10.04,231417,5738,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,231417,5738,CA
[Ca++],SMILES,CACTVS,3.341,231417,5738,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231417,5738,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,231417,5738,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,231417,5738,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,231417,5738,CA
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(COC5O2)O,SMILES,OpenEye OEToolkits,1.5.0,231443,5739,AFN
COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H](CO[C@@H]5O2)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231443,5739,AFN
COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14,SMILES_CANONICAL,CACTVS,3.341,231443,5739,AFN
COc1cc2O[CH]3OC[CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14,SMILES,CACTVS,3.341,231443,5739,AFN
GACWFTLPANAFAK-GVLSTKRJSA-N,InChIKey,InChI,1.03,231443,5739,AFN
"InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1",InChI,InChI,1.03,231443,5739,AFN
O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5,SMILES,ACDLabs,10.04,231443,5739,AFN
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,231472,5740,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,231472,5740,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,231472,5740,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231472,5740,FOL
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,231472,5740,FOL
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,231472,5740,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,231472,5740,FOL
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,231473,5740,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,231473,5740,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231473,5740,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,231473,5740,NAP
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,231473,5740,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,231473,5740,NAP
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,231495,5741,FOL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231495,5741,FOL
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",InChI,InChI,1.03,231495,5741,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1,SMILES_CANONICAL,CACTVS,3.341,231495,5741,FOL
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1,SMILES,CACTVS,3.341,231495,5741,FOL
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O,SMILES,ACDLabs,10.04,231495,5741,FOL
OVBPIULPVIDEAO-LBPRGKRZSA-N,InChIKey,InChI,1.03,231495,5741,FOL
ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,InChI,1.03,231496,5741,NDP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES,OpenEye OEToolkits,1.5.0,231496,5741,NDP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231496,5741,NDP
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,231496,5741,NDP
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,231496,5741,NDP
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,231496,5741,NDP
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,231588,5745,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,231588,5745,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,231588,5745,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,231588,5745,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,231588,5745,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,231588,5745,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,231588,5745,HEM
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,231615,5746,AP5
[Cu+],SMILES_CANONICAL,CACTVS,3.341,234102,5858,CU1
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O,SMILES,CACTVS,3.341,231615,5746,AP5
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231615,5746,AP5
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,231615,5746,AP5
"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",InChI,InChI,1.03,231615,5746,AP5
OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,InChI,1.03,231615,5746,AP5
O=CC,SMILES,ACDLabs,10.04,231641,5747,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,231641,5747,ACE
CC=O,SMILES,CACTVS,3.341,231641,5747,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231641,5747,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,231641,5747,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,231641,5747,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,231641,5747,ACE
N,SMILES,ACDLabs,10.04,231642,5747,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,231642,5747,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,231642,5747,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,231642,5747,NH2
[NH2],SMILES,CACTVS,3.341,231642,5747,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231642,5747,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,231642,5747,NH2
[Mg+2],SMILES,ACDLabs,10.04,231719,5752,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,231719,5752,MG
[Mg++],SMILES,CACTVS,3.341,231719,5752,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,231719,5752,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,231719,5752,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,231719,5752,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,231719,5752,MG
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,231882,5759,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,231882,5759,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,231882,5759,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,231882,5759,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,231882,5759,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,231882,5759,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,231882,5759,HEM
[Cu+],SMILES,ACDLabs,10.04,232071,5768,CU1
[Cu+],SMILES,CACTVS,3.341,232071,5768,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,232071,5768,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,232071,5768,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232071,5768,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,232071,5768,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,232071,5768,CU1
[Ca+2],SMILES,ACDLabs,10.04,232119,5770,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,232119,5770,CA
[Ca++],SMILES,CACTVS,3.341,232119,5770,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232119,5770,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,232119,5770,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,232119,5770,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,232119,5770,CA
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,232231,5775,DU
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232231,5775,DU
"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",InChI,InChI,1.03,232231,5775,DU
JSRLJPSBLDHEIO-SHYZEUOFSA-N,InChIKey,InChI,1.03,232231,5775,DU
O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,232231,5775,DU
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,232231,5775,DU
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,232231,5775,DU
CCCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,232251,5776,PDU
CCCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,232251,5776,PDU
CCCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,232251,5776,PDU
CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232251,5776,PDU
"InChI=1S/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1",InChI,InChI,1.03,232251,5776,PDU
MCQFLTGFZQKDHC-IVZWLZJFSA-N,InChIKey,InChI,1.03,232251,5776,PDU
O=C1NC(=O)N(C=C1CCC)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,232251,5776,PDU
CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,232252,5776,5PC
CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,232252,5776,5PC
CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,232252,5776,5PC
CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232252,5776,5PC
"InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1",InChI,InChI,1.03,232252,5776,5PC
JMXAJBGSEDAXSC-IVZWLZJFSA-N,InChIKey,InChI,1.03,232252,5776,5PC
O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,232252,5776,5PC
CCCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES_CANONICAL,CACTVS,3.341,232273,5777,PDU
CCCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O,SMILES,CACTVS,3.341,232273,5777,PDU
CCCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,232273,5777,PDU
CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232273,5777,PDU
"InChI=1S/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1",InChI,InChI,1.03,232273,5777,PDU
MCQFLTGFZQKDHC-IVZWLZJFSA-N,InChIKey,InChI,1.03,232273,5777,PDU
O=C1NC(=O)N(C=C1CCC)C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,232273,5777,PDU
CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES_CANONICAL,CACTVS,3.341,232274,5777,5PC
CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N,SMILES,CACTVS,3.341,232274,5777,5PC
CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,232274,5777,5PC
CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232274,5777,5PC
"InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1",InChI,InChI,1.03,232274,5777,5PC
JMXAJBGSEDAXSC-IVZWLZJFSA-N,InChIKey,InChI,1.03,232274,5777,5PC
O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O,SMILES,ACDLabs,10.04,232274,5777,5PC
[Ca+2],SMILES,ACDLabs,10.04,232434,5785,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,232434,5785,CA
[Ca++],SMILES,CACTVS,3.341,232434,5785,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232434,5785,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,232434,5785,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,232434,5785,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,232434,5785,CA
[Zn+2],SMILES,ACDLabs,10.04,232435,5785,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,232435,5785,ZN
[Zn++],SMILES,CACTVS,3.341,232435,5785,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232435,5785,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,232435,5785,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,232435,5785,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,232435,5785,ZN
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,232473,5787,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,232473,5787,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,232473,5787,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232473,5787,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,232473,5787,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,232473,5787,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,232473,5787,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,232667,5795,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,232667,5795,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,232667,5795,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,232667,5795,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,232667,5795,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,232667,5795,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,232667,5795,PCA
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,232842,5802,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,232842,5802,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,232842,5802,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,232842,5802,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,232842,5802,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,232842,5802,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,232842,5802,HEM
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,233002,5809,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,233002,5809,CYN
[C-]#N,SMILES,ACDLabs,10.04,233002,5809,CYN
[C-]#N,SMILES,CACTVS,3.341,233002,5809,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,233002,5809,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,233002,5809,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,233002,5809,CYN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,233185,5817,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,233185,5817,CA
[Ca++],SMILES,CACTVS,3.341,233185,5817,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,233185,5817,CA
[Ca+2],SMILES,ACDLabs,10.04,233185,5817,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,233185,5817,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,233185,5817,CA
[Cu+],SMILES,ACDLabs,10.04,233232,5819,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,233232,5819,CU1
[Cu+],SMILES,CACTVS,3.341,233232,5819,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,233232,5819,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,233232,5819,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,233232,5819,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,233232,5819,CU1
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,233388,5827,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,233388,5827,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,233388,5827,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,233388,5827,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,233388,5827,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,233388,5827,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,233388,5827,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,233409,5828,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,233409,5828,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,233409,5828,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,233409,5828,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,233409,5828,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,233409,5828,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,233409,5828,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,233430,5829,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,233430,5829,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,233430,5829,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,233430,5829,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,233430,5829,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,233430,5829,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,233430,5829,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,233447,5830,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,233447,5830,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,233447,5830,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,233447,5830,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,233447,5830,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,233447,5830,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,233447,5830,HEM
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,233462,5832,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,233462,5832,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,233462,5832,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,233462,5832,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,233462,5832,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,233462,5832,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,233462,5832,NLW
InChI=1S/Zn/q+2,InChI,InChI,1.03,233935,5851,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,233935,5851,ZN
[Zn++],SMILES,CACTVS,3.341,233935,5851,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,233935,5851,ZN
[Zn+2],SMILES,ACDLabs,10.04,233935,5851,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,233935,5851,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,233935,5851,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,233999,5853,CA
[Ca++],SMILES,CACTVS,3.341,233999,5853,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,233999,5853,CA
[Ca+2],SMILES,ACDLabs,10.04,233999,5853,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,233999,5853,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,233999,5853,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,233999,5853,CA
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,234055,5856,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,234055,5856,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,234055,5856,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,234055,5856,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,234055,5856,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,234055,5856,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,234055,5856,HEM
[C-]#[O+],SMILES,CACTVS,3.341,234056,5856,CMO
[C-]#[O+],SMILES,OpenEye OEToolkits,1.5.0,234056,5856,CMO
[C-]#[O+],SMILES_CANONICAL,CACTVS,3.341,234056,5856,CMO
[C-]#[O+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234056,5856,CMO
InChI=1S/CO/c1-2,InChI,InChI,1.03,234056,5856,CMO
[O+]#[C-],SMILES,ACDLabs,10.04,234056,5856,CMO
UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,InChI,1.03,234056,5856,CMO
[Cu+],SMILES,ACDLabs,10.04,234102,5858,CU1
[Cu+],SMILES,CACTVS,3.341,234102,5858,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234102,5858,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,234102,5858,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,234102,5858,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,234102,5858,CU1
O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O,SMILES,ACDLabs,10.04,234336,5866,8OG
NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,234336,5866,8OG
NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1,SMILES,CACTVS,3.341,234336,5866,8OG
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234336,5866,8OG
C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,SMILES,OpenEye OEToolkits,1.5.0,234336,5866,8OG
"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",InChI,InChI,1.03,234336,5866,8OG
AQIVLFLYHYFRKU-VPENINKCSA-N,InChIKey,InChI,1.03,234336,5866,8OG
[Mg+2],SMILES,ACDLabs,10.04,234337,5866,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,234337,5866,MG
[Mg++],SMILES,CACTVS,3.341,234337,5866,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234337,5866,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,234337,5866,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,234337,5866,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,234337,5866,MG
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,234403,5869,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234403,5869,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,234403,5869,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,234403,5869,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,234403,5869,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,234403,5869,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,234403,5869,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,234404,5869,NH2
N,SMILES,ACDLabs,10.04,234404,5869,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,234404,5869,NH2
[NH2],SMILES,CACTVS,3.341,234404,5869,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,234404,5869,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,234404,5869,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234404,5869,NH2
Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O,SMILES,OpenEye OEToolkits,1.5.0,234423,5870,BLM
Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234423,5870,BLM
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C,SMILES_CANONICAL,CACTVS,3.341,234423,5870,BLM
C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C,SMILES,CACTVS,3.341,234423,5870,BLM
"InChI=1S/C55H85N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81,96H,7-13,15-16,56H2,1-6H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1",InChI,InChI,1.03,234423,5870,BLM
O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCS(C)C)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N,SMILES,ACDLabs,10.04,234423,5870,BLM
ZGCQRJQBETWECF-UAPAGMARSA-N,InChIKey,InChI,1.03,234423,5870,BLM
[Cu+],SMILES,ACDLabs,10.04,234424,5870,CU1
[Cu+],SMILES,CACTVS,3.341,234424,5870,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,234424,5870,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,234424,5870,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234424,5870,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,234424,5870,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,234424,5870,CU1
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,234681,5881,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234681,5881,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,234681,5881,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,234681,5881,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,234681,5881,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,234681,5881,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,234681,5881,PCA
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,234723,5883,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,234723,5883,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,234723,5883,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,234723,5883,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,234723,5883,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,234723,5883,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,234723,5883,NLW
InChI=1S/Ca/q+2,InChI,InChI,1.03,234964,5893,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,234964,5893,CA
[Ca+2],SMILES,ACDLabs,10.04,234964,5893,CA
[Ca++],SMILES,CACTVS,3.341,234964,5893,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,234964,5893,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,234964,5893,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,234964,5893,CA
[Ca+2],SMILES,ACDLabs,10.04,235020,5895,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,235020,5895,CA
[Ca++],SMILES,CACTVS,3.341,235020,5895,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235020,5895,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,235020,5895,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,235020,5895,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,235020,5895,CA
[Zn+2],SMILES,ACDLabs,10.04,235021,5895,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,235021,5895,ZN
[Zn++],SMILES,CACTVS,3.341,235021,5895,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235021,5895,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,235021,5895,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,235021,5895,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,235021,5895,ZN
InChI=1S/Ca/q+2,InChI,InChI,1.03,235051,5896,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,235051,5896,CA
[Ca+2],SMILES,ACDLabs,10.04,235051,5896,CA
[Ca++],SMILES,CACTVS,3.341,235051,5896,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,235051,5896,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,235051,5896,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235051,5896,CA
[Zn+2],SMILES,ACDLabs,10.04,235141,5901,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,235141,5901,ZN
[Zn++],SMILES,CACTVS,3.341,235141,5901,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235141,5901,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,235141,5901,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,235141,5901,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,235141,5901,ZN
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,OpenEye OEToolkits,1.5.0,235480,5915,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235480,5915,PX4
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES_CANONICAL,CACTVS,3.341,235480,5915,PX4
CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,CACTVS,3.341,235480,5915,PX4
CITHEXJVPOWHKC-UUWRZZSWSA-O,InChIKey,InChI,1.03,235480,5915,PX4
"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",InChI,InChI,1.03,235480,5915,PX4
O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,235480,5915,PX4
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,235621,5922,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,235621,5922,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,235621,5922,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,235621,5922,NLE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,235621,5922,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,235621,5922,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235621,5922,NLE
InChI=1S/Zn/q+2,InChI,InChI,1.03,235703,5926,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,235703,5926,ZN
[Zn++],SMILES,CACTVS,3.341,235703,5926,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,235703,5926,ZN
[Zn+2],SMILES,ACDLabs,10.04,235703,5926,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,235703,5926,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235703,5926,ZN
Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C,SMILES,OpenEye OEToolkits,1.5.0,235723,5927,CYE
Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235723,5927,CYE
Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C,SMILES,CACTVS,3.341,235723,5927,CYE
Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C,SMILES_CANONICAL,CACTVS,3.341,235723,5927,CYE
GJDFXZIHTKRSEM-UHFFFAOYSA-O,InChIKey,InChI,1.03,235723,5927,CYE
"InChI=1S/C45H54N16O8/c1-56-21-27-16-31(56)40(64)47-12-6-9-37(62)49-26-15-32(57(2)20-26)42(66)51-28-17-33(58(3)22-28)44(68)52-30-19-35(61(24-30)14-8-11-46)41(65)48-13-7-10-38(63)54-36-25-60(5)39(55-36)45(69)53-29-18-34(43(67)50-27)59(4)23-29/h15-25H,6-14,46H2,1-5H3,(H,47,64)(H,48,65)(H,49,62)(H,50,67)(H,51,66)(H,52,68)(H,53,69)(H,54,63)/p+1",InChI,InChI,1.03,235723,5927,CYE
O=C6Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc7nc6n(c7)C)C,SMILES,ACDLabs,10.04,235723,5927,CYE
[Mg+2],SMILES,ACDLabs,10.04,235819,5931,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,235819,5931,MG
[Mg++],SMILES,CACTVS,3.341,235819,5931,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235819,5931,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,235819,5931,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,235819,5931,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,235819,5931,MG
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,235820,5931,AMP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,235820,5931,AMP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,235820,5931,AMP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235820,5931,AMP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,235820,5931,AMP
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,235820,5931,AMP
UDMBCSSLTHHNCD-KQYNXXCUSA-N,InChIKey,InChI,1.03,235820,5931,AMP
N,SMILES,ACDLabs,10.04,235990,5938,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,235990,5938,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,235990,5938,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,235990,5938,NH2
[NH2],SMILES,CACTVS,3.341,235990,5938,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,235990,5938,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,235990,5938,NH2
N,SMILES,ACDLabs,10.04,236055,5941,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,236055,5941,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,236055,5941,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,236055,5941,NH2
[NH2],SMILES,CACTVS,3.341,236055,5941,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236055,5941,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,236055,5941,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,236110,5944,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,236110,5944,ZN
[Zn++],SMILES,CACTVS,3.341,236110,5944,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,236110,5944,ZN
[Zn+2],SMILES,ACDLabs,10.04,236110,5944,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,236110,5944,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236110,5944,ZN
[Zn+2],SMILES,ACDLabs,10.04,236146,5945,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,236146,5945,ZN
[Zn++],SMILES,CACTVS,3.341,236146,5945,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236146,5945,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,236146,5945,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,236146,5945,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,236146,5945,ZN
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,236470,5960,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,236470,5960,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,236470,5960,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236470,5960,MYR
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,236470,5960,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,236470,5960,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,236470,5960,MYR
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,236490,5961,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,236490,5961,CA
[Ca++],SMILES,CACTVS,3.341,236490,5961,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,236490,5961,CA
[Ca+2],SMILES,ACDLabs,10.04,236490,5961,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,236490,5961,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236490,5961,CA
O=CC,SMILES,ACDLabs,10.04,236539,5964,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,236539,5964,ACE
CC=O,SMILES,CACTVS,3.341,236539,5964,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236539,5964,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,236539,5964,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,236539,5964,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,236539,5964,ACE
CC=O,SMILES,CACTVS,3.341,236554,5965,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,236554,5965,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,236554,5965,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236554,5965,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,236554,5965,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,236554,5965,ACE
O=CC,SMILES,ACDLabs,10.04,236554,5965,ACE
O=CC,SMILES,ACDLabs,10.04,236569,5966,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,236569,5966,ACE
CC=O,SMILES,CACTVS,3.341,236569,5966,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236569,5966,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,236569,5966,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,236569,5966,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,236569,5966,ACE
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7,SMILES_CANONICAL,CACTVS,3.341,236633,5969,CHR
CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7,SMILES,CACTVS,3.341,236633,5969,CHR
Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC,SMILES,OpenEye OEToolkits,1.5.0,236633,5969,CHR
Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236633,5969,CHR
"InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1",InChI,InChI,1.03,236633,5969,CHR
O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7,SMILES,ACDLabs,10.04,236633,5969,CHR
QZGIWPZCWHMVQL-UIYAJPBUSA-N,InChIKey,InChI,1.03,236633,5969,CHR
O=CC,SMILES,ACDLabs,10.04,236719,5972,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,236719,5972,ACE
CC=O,SMILES,CACTVS,3.341,236719,5972,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236719,5972,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,236719,5972,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,236719,5972,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,236719,5972,ACE
N,SMILES,ACDLabs,10.04,236720,5972,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,236720,5972,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,236720,5972,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,236720,5972,NH2
[NH2],SMILES,CACTVS,3.341,236720,5972,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236720,5972,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,236720,5972,NH2
O=C1CC2CCC1(C)C2(C)C,SMILES,ACDLabs,10.04,236721,5972,CAM
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,SMILES_CANONICAL,CACTVS,3.341,236721,5972,CAM
CC1(C)[CH]2CC[C]1(C)C(=O)C2,SMILES,CACTVS,3.341,236721,5972,CAM
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236721,5972,CAM
CC1(C2CCC1(C(=O)C2)C)C,SMILES,OpenEye OEToolkits,1.5.0,236721,5972,CAM
"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",InChI,InChI,1.03,236721,5972,CAM
DSSYKIVIOFKYAU-XCBNKYQSSA-N,InChIKey,InChI,1.03,236721,5972,CAM
[Ca+2],SMILES,ACDLabs,10.04,236777,5975,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,236777,5975,CA
[Ca++],SMILES,CACTVS,3.341,236777,5975,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236777,5975,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,236777,5975,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,236777,5975,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,236777,5975,CA
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,236915,5981,NAP
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O,SMILES,CACTVS,3.341,236915,5981,NAP
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236915,5981,NAP
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,236915,5981,NAP
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",InChI,InChI,1.03,236915,5981,NAP
XJLXINKUBYWONI-NNYOXOHSSA-N,InChIKey,InChI,1.03,236915,5981,NAP
n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2,SMILES,ACDLabs,10.04,236916,5981,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,236916,5981,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES,CACTVS,3.341,236916,5981,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236916,5981,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES,OpenEye OEToolkits,1.5.0,236916,5981,TOP
"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",InChI,InChI,1.03,236916,5981,TOP
IEDVJHCEMCRBQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,236916,5981,TOP
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)N=C(N3)N,SMILES,OpenEye OEToolkits,1.5.0,236972,5983,FON
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CNC3=C(N2C=O)C(=O)N=C(N3)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,236972,5983,FON
"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1",InChI,InChI,1.03,236972,5983,FON
NC1=NC(=O)C2=C(NC[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1,SMILES_CANONICAL,CACTVS,3.341,236972,5983,FON
NC1=NC(=O)C2=C(NC[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2C=O)N1,SMILES,CACTVS,3.341,236972,5983,FON
O=C(O)C(NC(=O)c1ccc(cc1)NCC3N(C2=C(NC(=NC2=O)N)NC3)C=O)CCC(=O)O,SMILES,ACDLabs,10.04,236972,5983,FON
VVIAGPKUTFNRDU-OLZOCXBDSA-N,InChIKey,InChI,1.03,236972,5983,FON
InChI=1/H3N/h1H3,InChI,InChI,1.02b,237026,5985,NH2
N,SMILES,ACDLabs,10.04,237026,5985,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,237026,5985,NH2
[NH2],SMILES,CACTVS,3.341,237026,5985,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,237026,5985,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,237026,5985,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237026,5985,NH2
[Zn+2],SMILES,ACDLabs,10.04,237062,5987,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,237062,5987,ZN
[Zn++],SMILES,CACTVS,3.341,237062,5987,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237062,5987,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,237062,5987,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,237062,5987,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,237062,5987,ZN
[Ca+2],SMILES,ACDLabs,10.04,237186,5992,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,237186,5992,CA
[Ca++],SMILES,CACTVS,3.341,237186,5992,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237186,5992,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,237186,5992,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,237186,5992,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,237186,5992,CA
CCC(C)C1=NCCS1,SMILES,OpenEye OEToolkits,1.7.0,237298,5996,ZBT
CC[C@H](C)C1=NCCS1,SMILES_CANONICAL,CACTVS,3.352,237298,5996,ZBT
CC[C@H](C)C1=NCCS1,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,237298,5996,ZBT
CC[CH](C)C1=NCCS1,SMILES,CACTVS,3.352,237298,5996,ZBT
"InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3/t6-/m0/s1",InChI,InChI,1.03,237298,5996,ZBT
SAWWKXMIPYUIBW-LURJTMIESA-N,InChIKey,InChI,1.03,237298,5996,ZBT
InChI=1S/Zn/q+2,InChI,InChI,1.03,237599,6005,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,237599,6005,ZN
[Zn++],SMILES,CACTVS,3.341,237599,6005,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,237599,6005,ZN
[Zn+2],SMILES,ACDLabs,10.04,237599,6005,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,237599,6005,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237599,6005,ZN
N,SMILES,ACDLabs,10.04,237626,6006,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,237626,6006,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,237626,6006,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,237626,6006,NH2
[NH2],SMILES,CACTVS,3.341,237626,6006,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237626,6006,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,237626,6006,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,237659,6008,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,237659,6008,CA
[Ca++],SMILES,CACTVS,3.341,237659,6008,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,237659,6008,CA
[Ca+2],SMILES,ACDLabs,10.04,237659,6008,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,237659,6008,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237659,6008,CA
InChI=1S/Sr/q+2,InChI,InChI,1.03,237675,6009,SR
PWYYWQHXAPXYMF-UHFFFAOYSA-N,InChIKey,InChI,1.03,237675,6009,SR
[Sr++],SMILES,CACTVS,3.341,237675,6009,SR
[Sr++],SMILES_CANONICAL,CACTVS,3.341,237675,6009,SR
[Sr+2],SMILES,ACDLabs,10.04,237675,6009,SR
[Sr+2],SMILES,OpenEye OEToolkits,1.5.0,237675,6009,SR
[Sr+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237675,6009,SR
O=S(=O)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO,SMILES,ACDLabs,10.04,237776,6014,MDW
COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO,SMILES_CANONICAL,CACTVS,3.341,237776,6014,MDW
COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO,SMILES,CACTVS,3.341,237776,6014,MDW
COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(cc3[C@@H]2C(=O)NO)OC)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237776,6014,MDW
COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O,SMILES,OpenEye OEToolkits,1.5.0,237776,6014,MDW
"InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1",InChI,InChI,1.03,237776,6014,MDW
AYFCYVLVRYQGME-QGZVFWFLSA-N,InChIKey,InChI,1.03,237776,6014,MDW
[Zn+2],SMILES,ACDLabs,10.04,237777,6014,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,237777,6014,ZN
[Zn++],SMILES,CACTVS,3.341,237777,6014,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237777,6014,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,237777,6014,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,237777,6014,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,237777,6014,ZN
CC(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,237866,6018,TPO
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237866,6018,TPO
C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,237866,6018,TPO
C[CH](O[P](O)(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.341,237866,6018,TPO
"InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",InChI,InChI,1.01,237866,6018,TPO
O=P(O)(O)OC(C(N)C(=O)O)C,SMILES,ACDLabs,10.04,237866,6018,TPO
InChI=1/H3N/h1H3,InChI,InChI,1.02b,237897,6020,NH2
N,SMILES,ACDLabs,10.04,237897,6020,NH2
[NH2],SMILES,CACTVS,3.341,237897,6020,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,237897,6020,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,237897,6020,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,237897,6020,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,237897,6020,NH2
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,238032,6026,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,238032,6026,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,238032,6026,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238032,6026,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,238032,6026,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,238032,6026,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,238032,6026,FES
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,238064,6027,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238064,6027,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,238064,6027,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,238064,6027,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,238064,6027,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,238064,6027,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,238064,6027,PCA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,238065,6027,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238065,6027,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,238065,6027,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,238065,6027,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,238065,6027,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,238065,6027,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,238065,6027,HYP
C(C(C(=O)N)N)S,SMILES,OpenEye OEToolkits,1.5.0,238066,6027,CY3
C([C@@H](C(=O)N)N)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238066,6027,CY3
"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",InChI,InChI,1.03,238066,6027,CY3
N[C@@H](CS)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,238066,6027,CY3
N[CH](CS)C(N)=O,SMILES,CACTVS,3.341,238066,6027,CY3
O=C(N)C(N)CS,SMILES,ACDLabs,10.04,238066,6027,CY3
YEDNBEGNKOANMB-REOHCLBHSA-N,InChIKey,InChI,1.03,238066,6027,CY3
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238067,6027,NH2
N,SMILES,ACDLabs,10.04,238067,6027,NH2
[NH2],SMILES,CACTVS,3.341,238067,6027,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238067,6027,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238067,6027,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238067,6027,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238067,6027,NH2
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,12.01,238145,6030,ANP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,238145,6030,ANP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.370,238145,6030,ANP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,238145,6030,ANP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N,SMILES,OpenEye OEToolkits,1.7.0,238145,6030,ANP
"InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,238145,6030,ANP
PVKSNHVPLWYQGJ-KQYNXXCUSA-N,InChIKey,InChI,1.03,238145,6030,ANP
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,238164,6031,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,238164,6031,CA
[Ca++],SMILES,CACTVS,3.341,238164,6031,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,238164,6031,CA
[Ca+2],SMILES,ACDLabs,10.04,238164,6031,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,238164,6031,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238164,6031,CA
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,238213,6033,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,238213,6033,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,238213,6033,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,238213,6033,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,238213,6033,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,238213,6033,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,238213,6033,HEM
[Zn+2],SMILES,ACDLabs,10.04,238250,6035,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,238250,6035,ZN
[Zn++],SMILES,CACTVS,3.341,238250,6035,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238250,6035,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,238250,6035,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,238250,6035,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,238250,6035,ZN
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,238321,6039,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238321,6039,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,238321,6039,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,238321,6039,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,238321,6039,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,238321,6039,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,238321,6039,NLE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,238322,6039,DNE
CCCC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238322,6039,DNE
CCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,238322,6039,DNE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,238322,6039,DNE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,238322,6039,DNE
LRQKBLKVPFOOQJ-RXMQYKEDSA-N,InChIKey,InChI,1.03,238322,6039,DNE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,238322,6039,DNE
CCCCC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.5.0,238323,6039,DNM
CCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238323,6039,DNM
CCCC[C@H](NC)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,238323,6039,DNM
CCCC[CH](NC)C(O)=O,SMILES,CACTVS,3.341,238323,6039,DNM
FPDYKABXINADKS-LURJTMIESA-N,InChIKey,InChI,1.03,238323,6039,DNM
"InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,238323,6039,DNM
O=C(O)C(NC)CCCC,SMILES,ACDLabs,10.04,238323,6039,DNM
[Cu+],SMILES,ACDLabs,10.04,238405,6043,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,238405,6043,CU1
[Cu+],SMILES,CACTVS,3.341,238405,6043,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238405,6043,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,238405,6043,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,238405,6043,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,238405,6043,CU1
N,SMILES,ACDLabs,10.04,238485,6048,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238485,6048,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238485,6048,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238485,6048,NH2
[NH2],SMILES,CACTVS,3.341,238485,6048,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238485,6048,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238485,6048,NH2
[Ca+2],SMILES,ACDLabs,10.04,238509,6049,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,238509,6049,CA
[Ca++],SMILES,CACTVS,3.341,238509,6049,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238509,6049,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,238509,6049,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,238509,6049,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,238509,6049,CA
[Zn+2],SMILES,ACDLabs,10.04,238603,6053,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,238603,6053,ZN
[Zn++],SMILES,CACTVS,3.341,238603,6053,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238603,6053,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,238603,6053,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,238603,6053,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,238603,6053,ZN
CSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,238624,6054,SMC
CSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238624,6054,SMC
CSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,238624,6054,SMC
CSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,238624,6054,SMC
IDIDJDIHTAOVLG-VKHMYHEASA-N,InChIKey,InChI,1.03,238624,6054,SMC
"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,238624,6054,SMC
O=C(O)C(N)CSC,SMILES,ACDLabs,10.04,238624,6054,SMC
InChI=1S/Zn/q+2,InChI,InChI,1.03,238625,6054,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,238625,6054,ZN
[Zn++],SMILES,CACTVS,3.341,238625,6054,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,238625,6054,ZN
[Zn+2],SMILES,ACDLabs,10.04,238625,6054,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,238625,6054,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238625,6054,ZN
[Hg+2],SMILES,ACDLabs,10.04,238641,6055,HG
[Hg++],SMILES_CANONICAL,CACTVS,3.341,238641,6055,HG
[Hg++],SMILES,CACTVS,3.341,238641,6055,HG
[Hg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238641,6055,HG
[Hg+2],SMILES,OpenEye OEToolkits,1.5.0,238641,6055,HG
InChI=1S/Hg/q+2,InChI,InChI,1.03,238641,6055,HG
BQPIGGFYSBELGY-UHFFFAOYSA-N,InChIKey,InChI,1.03,238641,6055,HG
"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1",InChI,InChI,1.03,238642,6055,DTT
VHJLVAABSRFDPM-IMJSIDKUSA-N,InChIKey,InChI,1.03,238642,6055,DTT
SCC(O)C(O)CS,SMILES,ACDLabs,10.04,238642,6055,DTT
O[CH](CS)[CH](O)CS,SMILES,CACTVS,3.341,238642,6055,DTT
C(C(C(CS)O)O)S,SMILES,OpenEye OEToolkits,1.5.0,238642,6055,DTT
O[C@@H](CS)[C@@H](O)CS,SMILES_CANONICAL,CACTVS,3.341,238642,6055,DTT
C([C@@H]([C@H](CS)O)O)S,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238642,6055,DTT
[Zn+2],SMILES,ACDLabs,10.04,238739,6059,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,238739,6059,ZN
[Zn++],SMILES,CACTVS,3.341,238739,6059,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238739,6059,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,238739,6059,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,238739,6059,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,238739,6059,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238761,606,NH2
N,SMILES,ACDLabs,10.04,238761,606,NH2
[NH2],SMILES,CACTVS,3.341,238761,606,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238761,606,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238761,606,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238761,606,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238761,606,NH2
CC=O,SMILES,CACTVS,3.341,238841,6063,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,238841,6063,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,238841,6063,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238841,6063,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,238841,6063,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,238841,6063,ACE
O=CC,SMILES,ACDLabs,10.04,238841,6063,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238842,6063,NH2
N,SMILES,ACDLabs,10.04,238842,6063,NH2
[NH2],SMILES,CACTVS,3.341,238842,6063,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238842,6063,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238842,6063,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238842,6063,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238842,6063,NH2
CC=O,SMILES,CACTVS,3.341,238859,6064,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,238859,6064,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,238859,6064,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238859,6064,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,238859,6064,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,238859,6064,ACE
O=CC,SMILES,ACDLabs,10.04,238859,6064,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238860,6064,NH2
N,SMILES,ACDLabs,10.04,238860,6064,NH2
[NH2],SMILES,CACTVS,3.341,238860,6064,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238860,6064,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238860,6064,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238860,6064,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238860,6064,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238877,6066,NH2
N,SMILES,ACDLabs,10.04,238877,6066,NH2
[NH2],SMILES,CACTVS,3.341,238877,6066,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238877,6066,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238877,6066,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238877,6066,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238877,6066,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238893,6067,NH2
N,SMILES,ACDLabs,10.04,238893,6067,NH2
[NH2],SMILES,CACTVS,3.341,238893,6067,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238893,6067,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238893,6067,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238893,6067,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238893,6067,NH2
N,SMILES,ACDLabs,10.04,238909,6068,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,238909,6068,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,238909,6068,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,238909,6068,NH2
[NH2],SMILES,CACTVS,3.341,238909,6068,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,238909,6068,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,238909,6068,NH2
CC=O,SMILES,CACTVS,3.341,239328,6088,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,239328,6088,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,239328,6088,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239328,6088,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,239328,6088,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,239328,6088,ACE
O=CC,SMILES,ACDLabs,10.04,239328,6088,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,239329,6088,NH2
N,SMILES,ACDLabs,10.04,239329,6088,NH2
[NH2],SMILES,CACTVS,3.341,239329,6088,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,239329,6088,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,239329,6088,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239329,6088,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,239329,6088,NH2
[Zn+2],SMILES,ACDLabs,10.04,239517,6097,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,239517,6097,ZN
[Zn++],SMILES,CACTVS,3.341,239517,6097,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239517,6097,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,239517,6097,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,239517,6097,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,239517,6097,ZN
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,239596,6101,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239596,6101,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,239596,6101,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,239596,6101,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,239596,6101,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,239596,6101,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,239596,6101,NLE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,239597,6101,DNE
CCCC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239597,6101,DNE
CCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,239597,6101,DNE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,239597,6101,DNE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,239597,6101,DNE
LRQKBLKVPFOOQJ-RXMQYKEDSA-N,InChIKey,InChI,1.03,239597,6101,DNE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,239597,6101,DNE
CCCCC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.5.0,239598,6101,DNM
CCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239598,6101,DNM
CCCC[C@H](NC)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,239598,6101,DNM
CCCC[CH](NC)C(O)=O,SMILES,CACTVS,3.341,239598,6101,DNM
FPDYKABXINADKS-LURJTMIESA-N,InChIKey,InChI,1.03,239598,6101,DNM
"InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,239598,6101,DNM
O=C(O)C(NC)CCCC,SMILES,ACDLabs,10.04,239598,6101,DNM
[Ca+2],SMILES,ACDLabs,10.04,239635,6103,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,239635,6103,CA
[Ca++],SMILES,CACTVS,3.341,239635,6103,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239635,6103,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,239635,6103,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,239635,6103,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,239635,6103,CA
[Ca+2],SMILES,ACDLabs,10.04,239655,6104,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,239655,6104,CA
[Ca++],SMILES,CACTVS,3.341,239655,6104,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239655,6104,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,239655,6104,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,239655,6104,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,239655,6104,CA
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,239678,6105,NLE
CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239678,6105,NLE
CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,239678,6105,NLE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,239678,6105,NLE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",InChI,InChI,1.03,239678,6105,NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,InChI,1.03,239678,6105,NLE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,239678,6105,NLE
CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,239679,6105,DNE
CCCC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239679,6105,DNE
CCCC[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,239679,6105,DNE
CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,239679,6105,DNE
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1",InChI,InChI,1.03,239679,6105,DNE
LRQKBLKVPFOOQJ-RXMQYKEDSA-N,InChIKey,InChI,1.03,239679,6105,DNE
O=C(O)C(N)CCCC,SMILES,ACDLabs,10.04,239679,6105,DNE
CCCCC(C(=O)O)NC,SMILES,OpenEye OEToolkits,1.5.0,239680,6105,DNM
CCCC[C@@H](C(=O)O)NC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239680,6105,DNM
CCCC[C@H](NC)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,239680,6105,DNM
CCCC[CH](NC)C(O)=O,SMILES,CACTVS,3.341,239680,6105,DNM
FPDYKABXINADKS-LURJTMIESA-N,InChIKey,InChI,1.03,239680,6105,DNM
"InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1",InChI,InChI,1.03,239680,6105,DNM
O=C(O)C(NC)CCCC,SMILES,ACDLabs,10.04,239680,6105,DNM
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,239747,6109,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,239747,6109,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,239747,6109,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239747,6109,PCA
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,239747,6109,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,239747,6109,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,239747,6109,PCA
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,239973,6123,CTO
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239973,6123,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,239973,6123,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,239973,6123,CTO
"InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1",InChI,InChI,1.03,239973,6123,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,239973,6123,CTO
WZZVUHWLNMNWLW-VFCSDQTKSA-N,InChIKey,InChI,1.03,239973,6123,CTO
InChI=1S/Mg/q+2,InChI,InChI,1.03,239992,6125,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,239992,6125,MG
[Mg++],SMILES,CACTVS,3.341,239992,6125,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,239992,6125,MG
[Mg+2],SMILES,ACDLabs,10.04,239992,6125,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,239992,6125,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,239992,6125,MG
[Cu++],SMILES,CACTVS,3.341,240073,6129,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,240073,6129,CU
[Cu+2],SMILES,ACDLabs,10.04,240073,6129,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,240073,6129,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240073,6129,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,240073,6129,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,240073,6129,CU
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,240120,6131,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,240120,6131,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,240120,6131,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,240120,6131,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,240120,6131,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,240120,6131,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,240120,6131,HEM
OC1C(O)C(OC(O)C1O)CO,SMILES,ACDLabs,12.01,240208,6136,GAL
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.370,240208,6136,GAL
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,240208,6136,GAL
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,240208,6136,GAL
C(C1C(C(C(C(O1)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,240208,6136,GAL
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",InChI,InChI,1.03,240208,6136,GAL
WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,InChI,1.03,240208,6136,GAL
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,240342,6144,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240342,6144,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,240342,6144,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240342,6144,DHA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,240342,6144,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,240342,6144,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,240342,6144,DHA
O=C(O)C(=C/C)/N,SMILES,ACDLabs,10.04,240343,6144,DBU
C\C=C(/N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240343,6144,DBU
CC=C(N)C(O)=O,SMILES,CACTVS,3.341,240343,6144,DBU
C\C=C(\C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240343,6144,DBU
CC=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,240343,6144,DBU
"InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",InChI,InChI,1.03,240343,6144,DBU
PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,InChI,1.03,240343,6144,DBU
O=C(O)C(N)C,SMILES,ACDLabs,10.04,240344,6144,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240344,6144,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,240344,6144,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240344,6144,DAL
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,240344,6144,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,240344,6144,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,240344,6144,DAL
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,240345,6144,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240345,6144,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,240345,6144,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240345,6144,ABA
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,240345,6144,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,240345,6144,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,240345,6144,ABA
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,240366,6145,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,240366,6145,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,240366,6145,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,240366,6145,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,240366,6145,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,240366,6145,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,240366,6145,DGL
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,240367,6145,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240367,6145,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240367,6145,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,240367,6145,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,240367,6145,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,240367,6145,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,240367,6145,DAL
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,240368,6145,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,240368,6145,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,240368,6145,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,240368,6145,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,240368,6145,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,240368,6145,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,240368,6145,NAG
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,240369,6145,MUB
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240369,6145,MUB
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240369,6145,MUB
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,240369,6145,MUB
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1",InChI,InChI,1.03,240369,6145,MUB
MNLRQHMNZILYPY-MDMHTWEWSA-N,InChIKey,InChI,1.03,240369,6145,MUB
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,240369,6145,MUB
"InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2",InChI,InChI,1.03,240370,6145,POP
[O-]P(=O)(O)OP([O-])(=O)O,SMILES,ACDLabs,10.04,240370,6145,POP
O[P]([O-])(=O)O[P](O)([O-])=O,SMILES,CACTVS,3.341,240370,6145,POP
O[P]([O-])(=O)O[P](O)([O-])=O,SMILES_CANONICAL,CACTVS,3.341,240370,6145,POP
O[P@@](=O)([O-])O[P@@](=O)(O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240370,6145,POP
OP(=O)([O-])OP(=O)(O)[O-],SMILES,OpenEye OEToolkits,1.5.0,240370,6145,POP
XPPKVPWEQAFLFU-UHFFFAOYSA-L,InChIKey,InChI,1.03,240370,6145,POP
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,240397,6146,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,240397,6146,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,240397,6146,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,240397,6146,DGL
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,240397,6146,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,240397,6146,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,240397,6146,DGL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,240398,6146,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,240398,6146,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,240398,6146,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240398,6146,DAL
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,240398,6146,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,240398,6146,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,240398,6146,DAL
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,240399,6146,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,240399,6146,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,240399,6146,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,240399,6146,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,240399,6146,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,240399,6146,NAG
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,240399,6146,NAG
[O-]P(=O)(O)OP([O-])(=O)O,SMILES,ACDLabs,10.04,240401,6146,POP
O[P]([O-])(=O)O[P](O)([O-])=O,SMILES_CANONICAL,CACTVS,3.341,240401,6146,POP
O[P]([O-])(=O)O[P](O)([O-])=O,SMILES,CACTVS,3.341,240401,6146,POP
O[P@@](=O)([O-])O[P@@](=O)(O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240401,6146,POP
OP(=O)([O-])OP(=O)(O)[O-],SMILES,OpenEye OEToolkits,1.5.0,240401,6146,POP
"InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2",InChI,InChI,1.03,240401,6146,POP
XPPKVPWEQAFLFU-UHFFFAOYSA-L,InChIKey,InChI,1.03,240401,6146,POP
[Ca+2],SMILES,ACDLabs,10.04,240721,6167,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,240721,6167,CA
[Ca++],SMILES,CACTVS,3.341,240721,6167,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,240721,6167,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,240721,6167,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,240721,6167,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,240721,6167,CA
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,240744,6168,NAL
c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,240744,6168,NAL
"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",InChI,InChI,1.03,240744,6168,NAL
JPZXHKDZASGCLU-LBPRGKRZSA-N,InChIKey,InChI,1.03,240744,6168,NAL
N[C@@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,240744,6168,NAL
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.370,240744,6168,NAL
O=C(O)C(N)Cc2ccc1c(cccc1)c2,SMILES,ACDLabs,12.01,240744,6168,NAL
"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)",InChI,InChI,1.03,241030,6182,FLU
O=C(O)c4ccccc4C=1c3c(OC=2C=1C=CC(=O)C=2)cc(O)cc3,SMILES,ACDLabs,10.04,241030,6182,FLU
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24,SMILES,CACTVS,3.341,241030,6182,FLU
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24,SMILES_CANONICAL,CACTVS,3.341,241030,6182,FLU
YKGGGCXBWXHKIZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,241030,6182,FLU
c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,241030,6182,FLU
c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241030,6182,FLU
InChI=1S/Zn/q+2,InChI,InChI,1.03,241200,6191,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,241200,6191,ZN
[Zn++],SMILES,CACTVS,3.341,241200,6191,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,241200,6191,ZN
[Zn+2],SMILES,ACDLabs,10.04,241200,6191,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,241200,6191,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241200,6191,ZN
[Zn+2],SMILES,ACDLabs,10.04,241278,6195,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,241278,6195,ZN
[Zn++],SMILES,CACTVS,3.341,241278,6195,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241278,6195,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,241278,6195,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,241278,6195,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,241278,6195,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,241299,6196,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,241299,6196,ZN
[Zn++],SMILES,CACTVS,3.341,241299,6196,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,241299,6196,ZN
[Zn+2],SMILES,ACDLabs,10.04,241299,6196,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,241299,6196,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241299,6196,ZN
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,241484,6205,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241484,6205,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,241484,6205,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.341,241484,6205,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,241484,6205,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,10.04,241484,6205,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,241484,6205,ABA
InChI=1/Zn/q+2,InChI,InChI,1.02b,241648,6216,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,241648,6216,ZN
[Zn++],SMILES,CACTVS,3.341,241648,6216,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,241648,6216,ZN
[Zn+2],SMILES,ACDLabs,10.04,241648,6216,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,241648,6216,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241648,6216,ZN
c1ccc(cc1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,241673,6217,NFA
c1ccc(cc1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241673,6217,NFA
"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",InChI,InChI,1.03,241673,6217,NFA
N[C@@H](Cc1ccccc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,241673,6217,NFA
N[CH](Cc1ccccc1)C(N)=O,SMILES,CACTVS,3.341,241673,6217,NFA
OBSIQMZKFXFYLV-QMMMGPOBSA-N,InChIKey,InChI,1.03,241673,6217,NFA
O=C(N)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,241673,6217,NFA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,241692,6218,NH2
N,SMILES,ACDLabs,10.04,241692,6218,NH2
[NH2],SMILES,CACTVS,3.341,241692,6218,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,241692,6218,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,241692,6218,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241692,6218,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,241692,6218,NH2
c1ccc(cc1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,241711,6219,NFA
c1ccc(cc1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241711,6219,NFA
"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",InChI,InChI,1.03,241711,6219,NFA
N[C@@H](Cc1ccccc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,241711,6219,NFA
N[CH](Cc1ccccc1)C(N)=O,SMILES,CACTVS,3.341,241711,6219,NFA
OBSIQMZKFXFYLV-QMMMGPOBSA-N,InChIKey,InChI,1.03,241711,6219,NFA
O=C(N)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,241711,6219,NFA
c1ccc(cc1)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,241733,6220,NFA
c1ccc(cc1)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241733,6220,NFA
"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",InChI,InChI,1.03,241733,6220,NFA
N[C@@H](Cc1ccccc1)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,241733,6220,NFA
N[CH](Cc1ccccc1)C(N)=O,SMILES,CACTVS,3.341,241733,6220,NFA
OBSIQMZKFXFYLV-QMMMGPOBSA-N,InChIKey,InChI,1.03,241733,6220,NFA
O=C(N)C(N)Cc1ccccc1,SMILES,ACDLabs,10.04,241733,6220,NFA
[Zn+2],SMILES,ACDLabs,10.04,241787,6223,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,241787,6223,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,241787,6223,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,241787,6223,ZN
[Zn++],SMILES,CACTVS,3.341,241787,6223,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241787,6223,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,241787,6223,ZN
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,241916,6229,ADP
XTWYTFMLZFPYCI-KQYNXXCUSA-N,InChIKey,InChI,1.03,241916,6229,ADP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,241916,6229,ADP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,241916,6229,ADP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,241916,6229,ADP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,241916,6229,ADP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241916,6229,ADP
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,241956,6230,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,241956,6230,CYN
[C-]#N,SMILES,ACDLabs,10.04,241956,6230,CYN
[C-]#N,SMILES,CACTVS,3.341,241956,6230,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,241956,6230,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,241956,6230,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241956,6230,CYN
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,241995,6232,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,241995,6232,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,241995,6232,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,241995,6232,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,241995,6232,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,241995,6232,SEP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,241995,6232,SEP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,242092,6237,NH2
N,SMILES,ACDLabs,10.04,242092,6237,NH2
[NH2],SMILES,CACTVS,3.341,242092,6237,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,242092,6237,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,242092,6237,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242092,6237,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,242092,6237,NH2
[Zn+2],SMILES,ACDLabs,10.04,242115,6238,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,242115,6238,ZN
[Zn++],SMILES,CACTVS,3.341,242115,6238,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242115,6238,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,242115,6238,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,242115,6238,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,242115,6238,ZN
[Cu+],SMILES,ACDLabs,10.04,242241,6243,CU1
[Cu+],SMILES,CACTVS,3.341,242241,6243,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,242241,6243,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,242241,6243,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242241,6243,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,242241,6243,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,242241,6243,CU1
N,SMILES,ACDLabs,10.04,242313,6245,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,242313,6245,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,242313,6245,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,242313,6245,NH2
[NH2],SMILES,CACTVS,3.341,242313,6245,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242313,6245,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,242313,6245,NH2
C(C(C(=O)O)N)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,242338,6246,DAS
C([C@H](C(=O)O)N)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242338,6246,DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,InChI,1.03,242338,6246,DAS
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,242338,6246,DAS
N[C@H](CC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,242338,6246,DAS
N[CH](CC(O)=O)C(O)=O,SMILES,CACTVS,3.341,242338,6246,DAS
O=C(O)CC(N)C(=O)O,SMILES,ACDLabs,10.04,242338,6246,DAS
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,242339,6246,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.0,242339,6246,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,242339,6246,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,242339,6246,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,242339,6246,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,242339,6246,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,242339,6246,ORN
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,242340,6246,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242340,6246,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,242340,6246,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,242340,6246,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,242340,6246,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,242340,6246,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,242340,6246,DAL
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,242341,6246,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242341,6246,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,242341,6246,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,242341,6246,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,242341,6246,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,242341,6246,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,242341,6246,DSN
CC(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,242342,6246,MEG
C[C@@H](CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,242342,6246,MEG
C[C@@H](CC(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,242342,6246,MEG
C[CH](CC(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.370,242342,6246,MEG
FHJNAFIJPFGZRI-UCORVYFPSA-N,InChIKey,InChI,1.03,242342,6246,MEG
"InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1",InChI,InChI,1.03,242342,6246,MEG
O=C(O)C(N)C(CC(=O)O)C,SMILES,ACDLabs,12.01,242342,6246,MEG
c1ccc(c(c1)C(=O)CC(C(=O)O)N)N,SMILES,OpenEye OEToolkits,1.7.0,242343,6246,KYN
c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,242343,6246,KYN
"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",InChI,InChI,1.03,242343,6246,KYN
N[C@@H](CC(=O)c1ccccc1N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,242343,6246,KYN
N[CH](CC(=O)c1ccccc1N)C(O)=O,SMILES,CACTVS,3.370,242343,6246,KYN
O=C(c1ccccc1N)CC(C(=O)O)N,SMILES,ACDLabs,12.01,242343,6246,KYN
YGPSJZOEDVAXAB-QMMMGPOBSA-N,InChIKey,InChI,1.03,242343,6246,KYN
CCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,242344,6246,DKA
CCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,242344,6246,DKA
CCCCCCCCCC(O)=O,SMILES,CACTVS,3.370,242344,6246,DKA
CCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,242344,6246,DKA
GHVNFZFCNZKVNT-UHFFFAOYSA-N,InChIKey,InChI,1.03,242344,6246,DKA
"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",InChI,InChI,1.03,242344,6246,DKA
O=C(O)CCCCCCCCC,SMILES,ACDLabs,12.01,242344,6246,DKA
CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC,SMILES,OpenEye OEToolkits,1.5.0,242386,6248,IMY
CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242386,6248,IMY
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5,SMILES_CANONICAL,CACTVS,3.341,242386,6248,IMY
COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5,SMILES,CACTVS,3.341,242386,6248,IMY
"InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1",InChI,InChI,1.03,242386,6248,IMY
O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5,SMILES,ACDLabs,10.04,242386,6248,IMY
ZXIPEZDMQNYFOO-WUFINQPMSA-N,InChIKey,InChI,1.03,242386,6248,IMY
[Cu+],SMILES,ACDLabs,10.04,242785,6266,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,242785,6266,CU1
[Cu+],SMILES,CACTVS,3.341,242785,6266,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242785,6266,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,242785,6266,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,242785,6266,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,242785,6266,CU1
[Zn+2],SMILES,ACDLabs,10.04,242842,6268,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,242842,6268,ZN
[Zn++],SMILES,CACTVS,3.341,242842,6268,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242842,6268,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,242842,6268,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,242842,6268,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,242842,6268,ZN
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES,OpenEye OEToolkits,1.5.0,242895,6271,OHN
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,SMILES_CANONICAL,CACTVS,3.341,242895,6271,OHN
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242895,6271,OHN
CCCCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O,SMILES,CACTVS,3.341,242895,6271,OHN
"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1",InChI,InChI,1.03,242895,6271,OHN
O=C1OCCC1NC(=O)CC(=O)CCCCCCCCC,SMILES,ACDLabs,10.04,242895,6271,OHN
PHSRRHGYXQCRPU-AWEZNQCLSA-N,InChIKey,InChI,1.03,242895,6271,OHN
[Zn+2],SMILES,ACDLabs,10.04,242976,6275,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,242976,6275,ZN
[Zn++],SMILES,CACTVS,3.341,242976,6275,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,242976,6275,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,242976,6275,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,242976,6275,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,242976,6275,ZN
[Zn+2],SMILES,ACDLabs,10.04,243009,6276,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,243009,6276,ZN
[Zn++],SMILES,CACTVS,3.341,243009,6276,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243009,6276,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,243009,6276,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,243009,6276,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,243009,6276,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,243290,6289,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,243290,6289,ZN
[Zn++],SMILES,CACTVS,3.341,243290,6289,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,243290,6289,ZN
[Zn+2],SMILES,ACDLabs,10.04,243290,6289,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,243290,6289,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243290,6289,ZN
[Cu+],SMILES,ACDLabs,10.04,243317,6290,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,243317,6290,CU1
[Cu+],SMILES,CACTVS,3.341,243317,6290,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243317,6290,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,243317,6290,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,243317,6290,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,243317,6290,CU1
O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,243424,6295,FDA
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,243424,6295,FDA
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,243424,6295,FDA
Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243424,6295,FDA
Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,243424,6295,FDA
"InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.03,243424,6295,FDA
YPZRHBJKEMOYQH-UYBVJOGSSA-N,InChIKey,InChI,1.03,243424,6295,FDA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,243560,630,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243560,630,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,243560,630,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,243560,630,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,243560,630,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,243560,630,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,243560,630,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,243561,630,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243561,630,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,243561,630,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,243561,630,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,243561,630,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,243561,630,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,243561,630,HEC
CC=O,SMILES,CACTVS,3.341,243596,6301,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,243596,6301,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,243596,6301,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243596,6301,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,243596,6301,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,243596,6301,ACE
O=CC,SMILES,ACDLabs,10.04,243596,6301,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,243597,6301,NH2
N,SMILES,ACDLabs,10.04,243597,6301,NH2
[NH2],SMILES,CACTVS,3.341,243597,6301,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,243597,6301,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,243597,6301,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243597,6301,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,243597,6301,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,243624,6302,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,243624,6302,ZN
[Zn++],SMILES,CACTVS,3.341,243624,6302,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,243624,6302,ZN
[Zn+2],SMILES,ACDLabs,10.04,243624,6302,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,243624,6302,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243624,6302,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,243645,6303,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,243645,6303,ZN
[Zn++],SMILES,CACTVS,3.341,243645,6303,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,243645,6303,ZN
[Zn+2],SMILES,ACDLabs,10.04,243645,6303,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,243645,6303,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,243645,6303,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244044,6325,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244044,6325,ZN
[Zn++],SMILES,CACTVS,3.341,244044,6325,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244044,6325,ZN
[Zn+2],SMILES,ACDLabs,10.04,244044,6325,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244044,6325,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244044,6325,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244067,6326,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244067,6326,ZN
[Zn++],SMILES,CACTVS,3.341,244067,6326,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244067,6326,ZN
[Zn+2],SMILES,ACDLabs,10.04,244067,6326,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244067,6326,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244067,6326,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244089,6327,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244089,6327,ZN
[Zn++],SMILES,CACTVS,3.341,244089,6327,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244089,6327,ZN
[Zn+2],SMILES,ACDLabs,10.04,244089,6327,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244089,6327,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244089,6327,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244111,6328,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244111,6328,ZN
[Zn++],SMILES,CACTVS,3.341,244111,6328,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244111,6328,ZN
[Zn+2],SMILES,ACDLabs,10.04,244111,6328,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244111,6328,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244111,6328,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244134,6329,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244134,6329,ZN
[Zn++],SMILES,CACTVS,3.341,244134,6329,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244134,6329,ZN
[Zn+2],SMILES,ACDLabs,10.04,244134,6329,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244134,6329,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244134,6329,ZN
CCCCCCCCC=CCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,244230,6333,OLA
CCCCCCCCC=CCCCCCCCC(O)=O,SMILES,CACTVS,3.341,244230,6333,OLA
CCCCCCCC\C=C/CCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244230,6333,OLA
CCCCCCCC\C=C/CCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,244230,6333,OLA
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",InChI,InChI,1.03,244230,6333,OLA
O=C(O)CCCCCCC\C=C/CCCCCCCC,SMILES,ACDLabs,10.04,244230,6333,OLA
ZQPPMHVWECSIRJ-KTKRTIGZSA-N,InChIKey,InChI,1.03,244230,6333,OLA
[Zn+2],SMILES,ACDLabs,10.04,244276,6335,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244276,6335,ZN
[Zn++],SMILES,CACTVS,3.341,244276,6335,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244276,6335,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244276,6335,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244276,6335,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244276,6335,ZN
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,244293,6336,ATP
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,244293,6336,ATP
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,244293,6336,ATP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244293,6336,ATP
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,244293,6336,ATP
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,244293,6336,ATP
ZKHQWZAMYRWXGA-KQYNXXCUSA-N,InChIKey,InChI,1.03,244293,6336,ATP
O(C(CCCC(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(\C)C)C)C)C)C)C)\C)(C)C)C1OC(C(O)C(O)C1O)CO,SMILES,ACDLabs,10.04,244551,6348,RG1
CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,244551,6348,RG1
CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,244551,6348,RG1
CC(=C\C=C\C(=C\C=CC(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)C)\C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244551,6348,RG1
CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,244551,6348,RG1
"InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-17,19-30,41-45,47-50H,18,31-33H2,1-10H3/b12-11+,22-13+,23-14+,24-15+,28-16+,29-17+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45-/m1/s1",InChI,InChI,1.03,244551,6348,RG1
ISHBHDBCVQRMDY-BXSPIYSNSA-N,InChIKey,InChI,1.03,244551,6348,RG1
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,245380,6388,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,245380,6388,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,245380,6388,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,245380,6388,NLW
"InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H74MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3/b33-25+/t31-,32-,34-,35+,39-,40+,51-/m1/s1",InChI,InChI,1.02b,244552,6348,BCL
DSJXIQQMORJERS-RUUWGSCADZ,InChIKey,InChI,1.02b,244552,6348,BCL
[Mg++]|1|2|3|[n-]4c5C=C6N|1=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[C@H](C)[C@H]9CC)c(C)c8C(=O)[C@@H]7C(=O)OC,SMILES_CANONICAL,CACTVS,3.341,244552,6348,BCL
[Mg++]|1|2|3|[n-]4c5C=C6N|1=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[CH](C)[CH]9CC)c(C)c8C(=O)[CH]7C(=O)OC,SMILES,CACTVS,3.341,244552,6348,BCL
CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg@+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244552,6348,BCL
CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C,SMILES,OpenEye OEToolkits,1.5.0,244552,6348,BCL
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,244628,6352,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244628,6352,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,244628,6352,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,244628,6352,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,244628,6352,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,244628,6352,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,244628,6352,DHA
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,244629,6352,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,244629,6352,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244629,6352,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,244629,6352,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,244629,6352,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,244629,6352,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,244629,6352,DAL
"InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1",InChI,InChI,1.03,244630,6352,HOP
O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O,SMILES,ACDLabs,10.04,244630,6352,HOP
OBWILOKKNDYPLX-HBMCJLEFSA-N,InChIKey,InChI,1.03,244630,6352,HOP
O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3,SMILES_CANONICAL,CACTVS,3.341,244630,6352,HOP
O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3,SMILES,CACTVS,3.341,244630,6352,HOP
c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,244630,6352,HOP
c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244630,6352,HOP
C(CC(C(=O)O)N)CO,SMILES,OpenEye OEToolkits,1.5.0,244631,6352,AA4
C(C[C@@H](C(=O)O)N)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244631,6352,AA4
CZWARROQQFCFJB-BYPYZUCNSA-N,InChIKey,InChI,1.03,244631,6352,AA4
"InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,244631,6352,AA4
N[C@@H](CCCO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,244631,6352,AA4
N[CH](CCCO)C(O)=O,SMILES,CACTVS,3.341,244631,6352,AA4
O=C(O)C(N)CCCO,SMILES,ACDLabs,10.04,244631,6352,AA4
CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.6,244632,6352,ABA
CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,244632,6352,ABA
CC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,244632,6352,ABA
CC[CH](N)C(O)=O,SMILES,CACTVS,3.385,244632,6352,ABA
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,244632,6352,ABA
O=C(O)C(N)CC,SMILES,ACDLabs,12.01,244632,6352,ABA
QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,InChI,1.03,244632,6352,ABA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,244817,6360,NH2
N,SMILES,ACDLabs,10.04,244817,6360,NH2
[NH2],SMILES,CACTVS,3.341,244817,6360,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,244817,6360,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,244817,6360,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244817,6360,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,244817,6360,NH2
[Zn+2],SMILES,ACDLabs,10.04,244863,6362,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,244863,6362,ZN
[Zn++],SMILES,CACTVS,3.341,244863,6362,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,244863,6362,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,244863,6362,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,244863,6362,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,244863,6362,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,245119,6374,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,245119,6374,ZN
[Zn++],SMILES,CACTVS,3.341,245119,6374,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,245119,6374,ZN
[Zn+2],SMILES,ACDLabs,10.04,245119,6374,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,245119,6374,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245119,6374,ZN
"InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1",InChI,InChI,1.03,245223,6379,HTF
JKEJEOJPJVRHMQ-JTQLQIEISA-N,InChIKey,InChI,1.03,245223,6379,HTF
O=C1OCCC1NC(=O)CCCCCCC,SMILES,ACDLabs,10.04,245223,6379,HTF
CCCCCCCC(=O)N[CH]1CCOC1=O,SMILES,CACTVS,3.341,245223,6379,HTF
CCCCCCCC(=O)NC1CCOC1=O,SMILES,OpenEye OEToolkits,1.5.0,245223,6379,HTF
CCCCCCCC(=O)N[C@H]1CCOC1=O,SMILES_CANONICAL,CACTVS,3.341,245223,6379,HTF
CCCCCCCC(=O)N[C@H]1CCOC1=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245223,6379,HTF
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,245380,6388,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,245380,6388,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,245380,6388,NLW
[Ca+2],SMILES,ACDLabs,10.04,245415,6390,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,245415,6390,CA
[Ca++],SMILES,CACTVS,3.341,245415,6390,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245415,6390,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,245415,6390,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,245415,6390,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,245415,6390,CA
CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1,SMILES,OpenEye OEToolkits,1.5.0,245432,6391,DSV
CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245432,6391,DSV
CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,245432,6391,DSV
CC(C)[CH](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O,SMILES,CACTVS,3.341,245432,6391,DSV
"InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1",InChI,InChI,1.03,245432,6391,DSV
O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(C)C,SMILES,ACDLabs,10.04,245432,6391,DSV
RZWYSEXQXOXWKA-INIZCTEOSA-N,InChIKey,InChI,1.03,245432,6391,DSV
InChI=1S/Zn/q+2,InChI,InChI,1.03,245772,6407,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,245772,6407,ZN
[Zn++],SMILES,CACTVS,3.341,245772,6407,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,245772,6407,ZN
[Zn+2],SMILES,ACDLabs,10.04,245772,6407,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,245772,6407,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245772,6407,ZN
[Zn+2],SMILES,ACDLabs,10.04,245793,6408,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,245793,6408,ZN
[Zn++],SMILES,CACTVS,3.341,245793,6408,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245793,6408,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,245793,6408,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,245793,6408,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,245793,6408,ZN
[Zn+2],SMILES,ACDLabs,10.04,245816,6409,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,245816,6409,ZN
[Zn++],SMILES,CACTVS,3.341,245816,6409,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245816,6409,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,245816,6409,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,245816,6409,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,245816,6409,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,245874,6411,NH2
N,SMILES,ACDLabs,10.04,245874,6411,NH2
[NH2],SMILES,CACTVS,3.341,245874,6411,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,245874,6411,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,245874,6411,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245874,6411,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,245874,6411,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,245932,6414,NH2
N,SMILES,ACDLabs,10.04,245932,6414,NH2
[NH2],SMILES,CACTVS,3.341,245932,6414,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,245932,6414,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,245932,6414,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,245932,6414,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,245932,6414,NH2
InChI=1S/Mg/q+2,InChI,InChI,1.03,246028,6418,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,246028,6418,MG
[Mg++],SMILES,CACTVS,3.341,246028,6418,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,246028,6418,MG
[Mg+2],SMILES,ACDLabs,10.04,246028,6418,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,246028,6418,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246028,6418,MG
c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246029,6418,CZH
c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O,SMILES,OpenEye OEToolkits,1.5.0,246029,6418,CZH
HOSWCJDTHOAORT-SANMLTNESA-N,InChIKey,InChI,1.03,246029,6418,CZH
"InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1",InChI,InChI,1.03,246029,6418,CZH
O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5,SMILES,ACDLabs,10.04,246029,6418,CZH
OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O,SMILES,CACTVS,3.341,246029,6418,CZH
OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O,SMILES_CANONICAL,CACTVS,3.341,246029,6418,CZH
CCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,246076,6420,DKA
CCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,246076,6420,DKA
CCCCCCCCCC(O)=O,SMILES,CACTVS,3.370,246076,6420,DKA
CCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,246076,6420,DKA
GHVNFZFCNZKVNT-UHFFFAOYSA-N,InChIKey,InChI,1.03,246076,6420,DKA
"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",InChI,InChI,1.03,246076,6420,DKA
O=C(O)CCCCCCCCC,SMILES,ACDLabs,12.01,246076,6420,DKA
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,246077,6420,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.0,246077,6420,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,246077,6420,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,246077,6420,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,246077,6420,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,246077,6420,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,246077,6420,ORN
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246078,6420,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246078,6420,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246078,6420,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,246078,6420,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,246078,6420,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,246078,6420,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,246078,6420,DAL
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,246079,6420,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246079,6420,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,246079,6420,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,246079,6420,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246079,6420,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,246079,6420,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,246079,6420,DSN
CC(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,246080,6420,LME
C[C@H](CC(=O)O)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,246080,6420,LME
C[C@H](CC(O)=O)[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,246080,6420,LME
C[CH](CC(O)=O)[CH](N)C(O)=O,SMILES,CACTVS,3.370,246080,6420,LME
FHJNAFIJPFGZRI-WUJLRWPWSA-N,InChIKey,InChI,1.03,246080,6420,LME
"InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1",InChI,InChI,1.03,246080,6420,LME
O=C(O)C(N)C(CC(=O)O)C,SMILES,ACDLabs,12.01,246080,6420,LME
"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",InChI,InChI,1.03,246081,6420,KYN
N[C@@H](CC(=O)c1ccccc1N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,246081,6420,KYN
N[CH](CC(=O)c1ccccc1N)C(O)=O,SMILES,CACTVS,3.370,246081,6420,KYN
O=C(c1ccccc1N)CC(C(=O)O)N,SMILES,ACDLabs,12.01,246081,6420,KYN
YGPSJZOEDVAXAB-QMMMGPOBSA-N,InChIKey,InChI,1.03,246081,6420,KYN
c1ccc(c(c1)C(=O)CC(C(=O)O)N)N,SMILES,OpenEye OEToolkits,1.7.0,246081,6420,KYN
c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,246081,6420,KYN
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,246099,6421,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246099,6421,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,246099,6421,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,246099,6421,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,246099,6421,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246099,6421,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246099,6421,DTR
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,246100,6421,IAM
CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,246100,6421,IAM
CC(C)NCc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246100,6421,IAM
CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246100,6421,IAM
"InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1",InChI,InChI,1.03,246100,6421,IAM
O=C(O)C(N)Cc1ccc(cc1)CNC(C)C,SMILES,ACDLabs,10.04,246100,6421,IAM
RXWNCPQKMXQDHN-LBPRGKRZSA-N,InChIKey,InChI,1.03,246100,6421,IAM
Ic1cc(ccc1O)CC(C(=O)O)N,SMILES,ACDLabs,10.04,246101,6421,IYR
"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",InChI,InChI,1.03,246101,6421,IYR
N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246101,6421,IYR
N[CH](Cc1ccc(O)c(I)c1)C(O)=O,SMILES,CACTVS,3.341,246101,6421,IYR
UQTZMGFTRHFAAM-ZETCQYMHSA-N,InChIKey,InChI,1.03,246101,6421,IYR
c1cc(c(cc1CC(C(=O)O)N)I)O,SMILES,OpenEye OEToolkits,1.5.0,246101,6421,IYR
c1cc(c(cc1C[C@@H](C(=O)O)N)I)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246101,6421,IYR
C(CC(C(=O)O)N)CO,SMILES,OpenEye OEToolkits,1.5.0,246116,6422,AA4
C(C[C@@H](C(=O)O)N)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246116,6422,AA4
CZWARROQQFCFJB-BYPYZUCNSA-N,InChIKey,InChI,1.03,246116,6422,AA4
"InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,246116,6422,AA4
N[C@@H](CCCO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246116,6422,AA4
N[CH](CCCO)C(O)=O,SMILES,CACTVS,3.341,246116,6422,AA4
O=C(O)C(N)CCCO,SMILES,ACDLabs,10.04,246116,6422,AA4
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,246117,6422,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246117,6422,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,246117,6422,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,246117,6422,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,246117,6422,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246117,6422,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246117,6422,DTR
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,246118,6422,IAM
CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,246118,6422,IAM
CC(C)NCc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246118,6422,IAM
CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246118,6422,IAM
"InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1",InChI,InChI,1.03,246118,6422,IAM
O=C(O)C(N)Cc1ccc(cc1)CNC(C)C,SMILES,ACDLabs,10.04,246118,6422,IAM
RXWNCPQKMXQDHN-LBPRGKRZSA-N,InChIKey,InChI,1.03,246118,6422,IAM
C(CC(C(=O)O)N)CO,SMILES,OpenEye OEToolkits,1.5.0,246133,6423,AA4
C(C[C@@H](C(=O)O)N)CO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246133,6423,AA4
CZWARROQQFCFJB-BYPYZUCNSA-N,InChIKey,InChI,1.03,246133,6423,AA4
"InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,246133,6423,AA4
N[C@@H](CCCO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246133,6423,AA4
N[CH](CCCO)C(O)=O,SMILES,CACTVS,3.341,246133,6423,AA4
O=C(O)C(N)CCCO,SMILES,ACDLabs,10.04,246133,6423,AA4
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,246134,6423,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246134,6423,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,246134,6423,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,246134,6423,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,246134,6423,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246134,6423,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246134,6423,DTR
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,246135,6423,IAM
CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,246135,6423,IAM
CC(C)NCc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246135,6423,IAM
CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246135,6423,IAM
"InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1",InChI,InChI,1.03,246135,6423,IAM
O=C(O)C(N)Cc1ccc(cc1)CNC(C)C,SMILES,ACDLabs,10.04,246135,6423,IAM
RXWNCPQKMXQDHN-LBPRGKRZSA-N,InChIKey,InChI,1.03,246135,6423,IAM
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,246151,6424,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246151,6424,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,246151,6424,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,246151,6424,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,246151,6424,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246151,6424,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246151,6424,DTR
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,246152,6424,IAM
CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,246152,6424,IAM
CC(C)NCc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246152,6424,IAM
CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246152,6424,IAM
"InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1",InChI,InChI,1.03,246152,6424,IAM
O=C(O)C(N)Cc1ccc(cc1)CNC(C)C,SMILES,ACDLabs,10.04,246152,6424,IAM
RXWNCPQKMXQDHN-LBPRGKRZSA-N,InChIKey,InChI,1.03,246152,6424,IAM
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,246167,6425,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246167,6425,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,246167,6425,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,246167,6425,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,246167,6425,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246167,6425,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246167,6425,DTR
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,246168,6425,IAM
CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,246168,6425,IAM
CC(C)NCc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246168,6425,IAM
CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246168,6425,IAM
"InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1",InChI,InChI,1.03,246168,6425,IAM
O=C(O)C(N)Cc1ccc(cc1)CNC(C)C,SMILES,ACDLabs,10.04,246168,6425,IAM
RXWNCPQKMXQDHN-LBPRGKRZSA-N,InChIKey,InChI,1.03,246168,6425,IAM
C(CCCN)CCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246169,6425,HHK
C(CCCN)CC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246169,6425,HHK
"InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1",InChI,InChI,1.03,246169,6425,HHK
KMPBBRFCAYFTMR-ZETCQYMHSA-N,InChIKey,InChI,1.03,246169,6425,HHK
NCCCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246169,6425,HHK
NCCCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,246169,6425,HHK
O=C(O)C(N)CCCCCCN,SMILES,ACDLabs,10.04,246169,6425,HHK
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",InChI,InChI,1.03,246184,6426,DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246184,6426,DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,CACTVS,3.341,246184,6426,DTR
O=C(O)C(N)Cc2c1ccccc1nc2,SMILES,ACDLabs,10.04,246184,6426,DTR
QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,InChI,1.03,246184,6426,DTR
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246184,6426,DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246184,6426,DTR
CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1,SMILES_CANONICAL,CACTVS,3.341,246185,6426,IAM
CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1,SMILES,CACTVS,3.341,246185,6426,IAM
CC(C)NCc1ccc(cc1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,246185,6426,IAM
CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246185,6426,IAM
"InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1",InChI,InChI,1.03,246185,6426,IAM
O=C(O)C(N)Cc1ccc(cc1)CNC(C)C,SMILES,ACDLabs,10.04,246185,6426,IAM
RXWNCPQKMXQDHN-LBPRGKRZSA-N,InChIKey,InChI,1.03,246185,6426,IAM
Ic1cc(ccc1O)CC(C(=O)O)N,SMILES,ACDLabs,10.04,246186,6426,IYR
"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",InChI,InChI,1.03,246186,6426,IYR
N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,246186,6426,IYR
N[CH](Cc1ccc(O)c(I)c1)C(O)=O,SMILES,CACTVS,3.341,246186,6426,IYR
UQTZMGFTRHFAAM-ZETCQYMHSA-N,InChIKey,InChI,1.03,246186,6426,IYR
c1cc(c(cc1CC(C(=O)O)N)I)O,SMILES,OpenEye OEToolkits,1.5.0,246186,6426,IYR
c1cc(c(cc1C[C@@H](C(=O)O)N)I)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246186,6426,IYR
[Ca+2],SMILES,ACDLabs,10.04,246361,6433,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,246361,6433,CA
[Ca++],SMILES,CACTVS,3.341,246361,6433,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246361,6433,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,246361,6433,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,246361,6433,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,246361,6433,CA
[Mg+2],SMILES,ACDLabs,10.04,246383,6434,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,246383,6434,MG
[Mg++],SMILES,CACTVS,3.341,246383,6434,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246383,6434,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,246383,6434,MG
InChI=1S/Mg/q+2,InChI,InChI,1.03,246383,6434,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,246383,6434,MG
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,246536,6441,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246536,6441,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,246536,6441,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,246536,6441,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,246536,6441,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,246536,6441,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,246536,6441,PCA
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,246537,6441,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,246537,6441,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,246537,6441,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,246537,6441,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,246537,6441,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,246537,6441,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,246537,6441,NLW
O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C,SMILES,ACDLabs,10.04,246594,6444,NGH
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO,SMILES_CANONICAL,CACTVS,3.341,246594,6444,NGH
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO,SMILES,CACTVS,3.341,246594,6444,NGH
CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246594,6444,NGH
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,SMILES,OpenEye OEToolkits,1.5.0,246594,6444,NGH
"InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)",InChI,InChI,1.03,246594,6444,NGH
JIRXORZYIXSWOB-UHFFFAOYSA-N,InChIKey,InChI,1.03,246594,6444,NGH
[Zn+2],SMILES,ACDLabs,10.04,246620,6445,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,246620,6445,ZN
[Zn++],SMILES,CACTVS,3.341,246620,6445,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246620,6445,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,246620,6445,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,246620,6445,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,246620,6445,ZN
O=C1OCCC1N,SMILES,ACDLabs,10.04,246641,6446,HSL
N[C@H]1CCOC1=O,SMILES_CANONICAL,CACTVS,3.341,246641,6446,HSL
N[CH]1CCOC1=O,SMILES,CACTVS,3.341,246641,6446,HSL
C1COC(=O)[C@H]1N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246641,6446,HSL
C1COC(=O)C1N,SMILES,OpenEye OEToolkits,1.5.0,246641,6446,HSL
"InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1",InChI,InChI,1.03,246641,6446,HSL
QJPWUUJVYOJNMH-VKHMYHEASA-N,InChIKey,InChI,1.03,246641,6446,HSL
O=C(O)\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C,SMILES,ACDLabs,10.04,246735,6449,REA
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1,SMILES_CANONICAL,CACTVS,3.341,246735,6449,REA
CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1,SMILES,CACTVS,3.341,246735,6449,REA
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246735,6449,REA
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,SMILES,OpenEye OEToolkits,1.5.0,246735,6449,REA
"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",InChI,InChI,1.03,246735,6449,REA
SHGAZHPCJJPHSC-YCNIQYBTSA-N,InChIKey,InChI,1.03,246735,6449,REA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,246760,645,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246760,645,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,246760,645,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,246760,645,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,246760,645,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,246760,645,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,246760,645,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,246761,645,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,246761,645,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,246761,645,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,246761,645,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,246761,645,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,246761,645,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,246761,645,HEC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,247003,6463,NH2
N,SMILES,ACDLabs,10.04,247003,6463,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,247003,6463,NH2
[NH2],SMILES,CACTVS,3.341,247003,6463,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,247003,6463,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,247003,6463,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247003,6463,NH2
O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O,SMILES,ACDLabs,12.01,247042,6465,UDP
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.370,247042,6465,UDP
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.370,247042,6465,UDP
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,247042,6465,UDP
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.0,247042,6465,UDP
"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,247042,6465,UDP
XCCTYIAWTASOJW-XVFCMESISA-N,InChIKey,InChI,1.03,247042,6465,UDP
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,247043,6465,AMU
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,247043,6465,AMU
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,247043,6465,AMU
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247043,6465,AMU
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,247043,6465,AMU
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1",InChI,InChI,1.03,247043,6465,AMU
MNLRQHMNZILYPY-YVNCZSHWSA-N,InChIKey,InChI,1.03,247043,6465,AMU
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,247044,6465,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,247044,6465,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,247044,6465,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247044,6465,DGN
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,247044,6465,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,247044,6465,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,247044,6465,DGN
O=C(O)NCCCCC(C(=O)O)N,SMILES,ACDLabs,12.01,247045,6465,KCX
N[C@@H](CCCCNC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,247045,6465,KCX
N[CH](CCCCNC(O)=O)C(O)=O,SMILES,CACTVS,3.370,247045,6465,KCX
C(CCNC(=O)O)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,247045,6465,KCX
C(CCNC(=O)O)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,247045,6465,KCX
"InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1",InChI,InChI,1.03,247045,6465,KCX
PWIKLEYMFKCERQ-YFKPBYRVSA-N,InChIKey,InChI,1.03,247045,6465,KCX
O=C(O)C(N)C,SMILES,ACDLabs,10.04,247046,6465,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,247046,6465,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,247046,6465,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247046,6465,DAL
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,247046,6465,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,247046,6465,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,247046,6465,DAL
[Cu+],SMILES,ACDLabs,10.04,247353,6480,CU1
[Cu+],SMILES,CACTVS,3.341,247353,6480,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,247353,6480,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,247353,6480,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247353,6480,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,247353,6480,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,247353,6480,CU1
[Cu+],SMILES,ACDLabs,10.04,247409,6482,CU1
[Cu+],SMILES,CACTVS,3.341,247409,6482,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,247409,6482,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,247409,6482,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247409,6482,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,247409,6482,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,247409,6482,CU1
O=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O,SMILES,ACDLabs,10.04,247624,6496,PRE
O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,247624,6496,PRE
O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O,SMILES,CACTVS,3.341,247624,6496,PRE
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247624,6496,PRE
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,247624,6496,PRE
"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+",InChI,InChI,1.03,247624,6496,PRE
FPWMCUPFBRFMLH-XGAOUMNUSA-N,InChIKey,InChI,1.03,247624,6496,PRE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,247849,6507,CA
[Ca++],SMILES,CACTVS,3.341,247849,6507,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,247849,6507,CA
[Ca+2],SMILES,ACDLabs,10.04,247849,6507,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,247849,6507,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247849,6507,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,247849,6507,CA
CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O,SMILES,CACTVS,3.341,247850,6507,NPP
CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,247850,6507,NPP
CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C,SMILES,OpenEye OEToolkits,1.5.0,247850,6507,NPP
CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247850,6507,NPP
FOFORQYTEPGQOY-UHFFFAOYSA-N,InChIKey,InChI,1.03,247850,6507,NPP
"InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1",InChI,InChI,1.03,247850,6507,NPP
[O-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C,SMILES,ACDLabs,10.04,247850,6507,NPP
Cc1ccc(c(c1)[N+](=O)[O-])NCCCN,SMILES,OpenEye OEToolkits,1.5.0,247874,6508,NP1
Cc1ccc(c(c1)[N+](=O)[O-])NCCCN,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247874,6508,NP1
Cc1ccc(NCCCN)c(c1)[N+]([O-])=O,SMILES,CACTVS,3.341,247874,6508,NP1
Cc1ccc(NCCCN)c(c1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,3.341,247874,6508,NP1
FKZUPMCBVURANR-UHFFFAOYSA-N,InChIKey,InChI,1.03,247874,6508,NP1
"InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3",InChI,InChI,1.03,247874,6508,NP1
[O-][N+](=O)c1cc(ccc1NCCCN)C,SMILES,ACDLabs,10.04,247874,6508,NP1
C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,247893,6509,CH
C1=C(NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,247893,6509,CH
"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,247893,6509,CH
NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1,SMILES_CANONICAL,CACTVS,3.341,247893,6509,CH
NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1,SMILES,CACTVS,3.341,247893,6509,CH
O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O,SMILES,ACDLabs,10.04,247893,6509,CH
ULTJSGLMABORQB-XVFCMESISA-O,InChIKey,InChI,1.03,247893,6509,CH
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,248041,6516,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,248041,6516,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,248041,6516,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,248041,6516,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,248041,6516,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,248041,6516,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,248041,6516,PNS
[Ca+2],SMILES,ACDLabs,10.04,248298,6531,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,248298,6531,CA
[Ca++],SMILES,CACTVS,3.341,248298,6531,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,248298,6531,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,248298,6531,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,248298,6531,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,248298,6531,CA
BWINWCKASXYPFA-UHFFFAOYSA-N,InChIKey,InChI,1.03,248388,6537,NAZ
Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)NCc3ccc4c(n3)NC(=O)C=C4,SMILES,OpenEye OEToolkits,1.5.0,248388,6537,NAZ
Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)NCc3ccc4c(n3)NC(=O)C=C4,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,248388,6537,NAZ
Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4C=CC(=O)Nc4n3)nc2n1,SMILES,CACTVS,3.341,248388,6537,NAZ
Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4C=CC(=O)Nc4n3)nc2n1,SMILES_CANONICAL,CACTVS,3.341,248388,6537,NAZ
"InChI=1S/C24H25N7O3/c1-15-2-3-16-5-8-19(30-23(16)27-15)29-22(34)11-13-25-12-10-20(32)26-14-18-7-4-17-6-9-21(33)31-24(17)28-18/h2-9,25H,10-14H2,1H3,(H,26,32)(H,28,31,33)(H,27,29,30,34)",InChI,InChI,1.03,248388,6537,NAZ
O=C(Nc1nc2nc(ccc2cc1)C)CCNCCC(=O)NCc4nc3c(C=CC(=O)N3)cc4,SMILES,ACDLabs,10.04,248388,6537,NAZ
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,248481,6541,CA
[Ca++],SMILES,CACTVS,3.341,248481,6541,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,248481,6541,CA
[Ca+2],SMILES,ACDLabs,10.04,248481,6541,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,248481,6541,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,248481,6541,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,248481,6541,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,248542,6547,NH2
N,SMILES,ACDLabs,10.04,248542,6547,NH2
[NH2],SMILES,CACTVS,3.341,248542,6547,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,248542,6547,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,248542,6547,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,248542,6547,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,248542,6547,NH2
[Zn+2],SMILES,ACDLabs,10.04,248678,6555,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,248678,6555,ZN
[Zn++],SMILES,CACTVS,3.341,248678,6555,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,248678,6555,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,248678,6555,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,248678,6555,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,248678,6555,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,249044,6572,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,249044,6572,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,249044,6572,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,249044,6572,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,249044,6572,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,249044,6572,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,249044,6572,HEM
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,249212,6580,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249212,6580,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,249212,6580,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,249212,6580,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,249212,6580,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,249212,6580,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,249212,6580,PTR
O=CC,SMILES,ACDLabs,10.04,249233,6581,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,249233,6581,ACE
CC=O,SMILES,CACTVS,3.341,249233,6581,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249233,6581,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,249233,6581,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,249233,6581,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,249233,6581,ACE
N,SMILES,ACDLabs,10.04,249234,6581,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,249234,6581,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,249234,6581,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,249234,6581,NH2
[NH2],SMILES,CACTVS,3.341,249234,6581,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249234,6581,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,249234,6581,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,249287,6583,CA
[Ca++],SMILES,CACTVS,3.341,249287,6583,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,249287,6583,CA
[Ca+2],SMILES,ACDLabs,10.04,249287,6583,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,249287,6583,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249287,6583,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,249287,6583,CA
c1cc(ccc1CC(C(=O)O)N)F,SMILES,OpenEye OEToolkits,1.5.0,249441,6591,PFF
c1cc(ccc1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249441,6591,PFF
Fc1ccc(cc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,249441,6591,PFF
"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",InChI,InChI,1.03,249441,6591,PFF
N[C@@H](Cc1ccc(F)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,249441,6591,PFF
N[CH](Cc1ccc(F)cc1)C(O)=O,SMILES,CACTVS,3.341,249441,6591,PFF
XWHHYOYVRVGJJY-QMMMGPOBSA-N,InChIKey,InChI,1.03,249441,6591,PFF
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,249442,6591,CTO
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249442,6591,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,249442,6591,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,249442,6591,CTO
"InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1",InChI,InChI,1.03,249442,6591,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,249442,6591,CTO
WZZVUHWLNMNWLW-VFCSDQTKSA-N,InChIKey,InChI,1.03,249442,6591,CTO
InChI=1S/Zn/q+2,InChI,InChI,1.03,249493,6594,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,249493,6594,ZN
[Zn++],SMILES,CACTVS,3.341,249493,6594,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,249493,6594,ZN
[Zn+2],SMILES,ACDLabs,10.04,249493,6594,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,249493,6594,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249493,6594,ZN
c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.7.0,249668,6602,35G
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,249668,6602,35G
"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,249668,6602,35G
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O,SMILES_CANONICAL,CACTVS,3.370,249668,6602,35G
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O,SMILES,CACTVS,3.370,249668,6602,35G
O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N,SMILES,ACDLabs,12.01,249668,6602,35G
ZOOGRGPOEVQQDX-UUOKFMHZSA-N,InChIKey,InChI,1.03,249668,6602,35G
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,249704,6604,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249704,6604,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,249704,6604,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,249704,6604,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,249704,6604,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,249704,6604,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,249704,6604,PTR
CSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,249724,6605,SMC
CSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249724,6605,SMC
CSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,249724,6605,SMC
CSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,249724,6605,SMC
IDIDJDIHTAOVLG-VKHMYHEASA-N,InChIKey,InChI,1.03,249724,6605,SMC
"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,249724,6605,SMC
O=C(O)C(N)CSC,SMILES,ACDLabs,10.04,249724,6605,SMC
InChI=1S/Zn/q+2,InChI,InChI,1.03,249725,6605,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,249725,6605,ZN
[Zn++],SMILES,CACTVS,3.341,249725,6605,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,249725,6605,ZN
[Zn+2],SMILES,ACDLabs,10.04,249725,6605,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,249725,6605,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249725,6605,ZN
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,249775,6608,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249775,6608,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,249775,6608,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,249775,6608,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,249775,6608,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,249775,6608,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,249775,6608,AAR
[Zn+2],SMILES,ACDLabs,10.04,249871,6613,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,249871,6613,ZN
[Zn++],SMILES,CACTVS,3.341,249871,6613,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249871,6613,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,249871,6613,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,249871,6613,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,249871,6613,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,249926,6617,CA
[Ca++],SMILES,CACTVS,3.341,249926,6617,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,249926,6617,CA
[Ca+2],SMILES,ACDLabs,10.04,249926,6617,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,249926,6617,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,249926,6617,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,249926,6617,CA
"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",InChI,InChI,1.03,250036,6622,SMC
IDIDJDIHTAOVLG-VKHMYHEASA-N,InChIKey,InChI,1.03,250036,6622,SMC
O=C(O)C(N)CSC,SMILES,ACDLabs,10.04,250036,6622,SMC
CSC[CH](N)C(O)=O,SMILES,CACTVS,3.341,250036,6622,SMC
CSCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,250036,6622,SMC
CSC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,250036,6622,SMC
CSC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250036,6622,SMC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,250230,6634,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,250230,6634,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,250230,6634,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250230,6634,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,250230,6634,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,250230,6634,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,250230,6634,HEC
C1COC(=O)C1N,SMILES,OpenEye OEToolkits,1.5.0,250272,6636,HSL
C1COC(=O)[C@H]1N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250272,6636,HSL
"InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1",InChI,InChI,1.03,250272,6636,HSL
N[C@H]1CCOC1=O,SMILES_CANONICAL,CACTVS,3.341,250272,6636,HSL
N[CH]1CCOC1=O,SMILES,CACTVS,3.341,250272,6636,HSL
O=C1OCCC1N,SMILES,ACDLabs,10.04,250272,6636,HSL
QJPWUUJVYOJNMH-VKHMYHEASA-N,InChIKey,InChI,1.03,250272,6636,HSL
"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",InChI,InChI,1.03,250297,6637,NAL
JPZXHKDZASGCLU-LBPRGKRZSA-N,InChIKey,InChI,1.03,250297,6637,NAL
N[C@@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,250297,6637,NAL
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.370,250297,6637,NAL
O=C(O)C(N)Cc2ccc1c(cccc1)c2,SMILES,ACDLabs,12.01,250297,6637,NAL
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,250297,6637,NAL
c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,250297,6637,NAL
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,250298,6637,CTO
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250298,6637,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,250298,6637,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,250298,6637,CTO
"InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1",InChI,InChI,1.03,250298,6637,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,250298,6637,CTO
WZZVUHWLNMNWLW-VFCSDQTKSA-N,InChIKey,InChI,1.03,250298,6637,CTO
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,250336,6639,CTO
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250336,6639,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,250336,6639,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,250336,6639,CTO
"InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1",InChI,InChI,1.03,250336,6639,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,250336,6639,CTO
WZZVUHWLNMNWLW-VFCSDQTKSA-N,InChIKey,InChI,1.03,250336,6639,CTO
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,250356,664,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250356,664,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,250356,664,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,250356,664,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,250356,664,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,250356,664,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,250356,664,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,250357,664,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250357,664,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,250357,664,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,250357,664,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,250357,664,HEC
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250784,6659,FE
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,250357,664,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,250357,664,HEC
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES,OpenEye OEToolkits,1.5.0,250476,6647,CTO
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250476,6647,CTO
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,250476,6647,CTO
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O,SMILES,CACTVS,3.341,250476,6647,CTO
"InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1",InChI,InChI,1.03,250476,6647,CTO
O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C,SMILES,ACDLabs,10.04,250476,6647,CTO
WZZVUHWLNMNWLW-VFCSDQTKSA-N,InChIKey,InChI,1.03,250476,6647,CTO
InChI=1S/Zn/q+2,InChI,InChI,1.03,250501,6648,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250501,6648,ZN
[Zn++],SMILES,CACTVS,3.341,250501,6648,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,250501,6648,ZN
[Zn+2],SMILES,ACDLabs,10.04,250501,6648,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,250501,6648,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250501,6648,ZN
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,250548,665,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250548,665,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,250548,665,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,250548,665,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,250548,665,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,250548,665,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,250548,665,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,250549,665,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250549,665,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,250549,665,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,250549,665,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,250549,665,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,250549,665,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,250549,665,HEC
[Zn+2],SMILES,ACDLabs,10.04,250636,6653,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,250636,6653,ZN
[Zn++],SMILES,CACTVS,3.341,250636,6653,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250636,6653,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,250636,6653,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,250636,6653,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250636,6653,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,250671,6655,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250671,6655,ZN
[Zn++],SMILES,CACTVS,3.341,250671,6655,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,250671,6655,ZN
[Zn+2],SMILES,ACDLabs,10.04,250671,6655,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,250671,6655,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250671,6655,ZN
c1cc(ccc1CC(C(=O)O)N)F,SMILES,OpenEye OEToolkits,1.5.0,250713,6656,PFF
c1cc(ccc1C[C@@H](C(=O)O)N)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250713,6656,PFF
Fc1ccc(cc1)CC(C(=O)O)N,SMILES,ACDLabs,10.04,250713,6656,PFF
"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",InChI,InChI,1.03,250713,6656,PFF
N[C@@H](Cc1ccc(F)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,250713,6656,PFF
N[CH](Cc1ccc(F)cc1)C(O)=O,SMILES,CACTVS,3.341,250713,6656,PFF
XWHHYOYVRVGJJY-QMMMGPOBSA-N,InChIKey,InChI,1.03,250713,6656,PFF
"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",InChI,InChI,1.03,250739,6657,NAL
JPZXHKDZASGCLU-LBPRGKRZSA-N,InChIKey,InChI,1.03,250739,6657,NAL
N[C@@H](Cc1ccc2ccccc2c1)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,250739,6657,NAL
N[CH](Cc1ccc2ccccc2c1)C(O)=O,SMILES,CACTVS,3.370,250739,6657,NAL
O=C(O)C(N)Cc2ccc1c(cccc1)c2,SMILES,ACDLabs,12.01,250739,6657,NAL
c1ccc2cc(ccc2c1)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,250739,6657,NAL
c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,250739,6657,NAL
InChI=1S/Zn/q+2,InChI,InChI,1.03,250758,6658,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250758,6658,ZN
[Zn++],SMILES,CACTVS,3.341,250758,6658,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,250758,6658,ZN
[Zn+2],SMILES,ACDLabs,10.04,250758,6658,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,250758,6658,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250758,6658,ZN
[Fe+3],SMILES,ACDLabs,10.04,250784,6659,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250784,6659,FE
[Fe+3],SMILES,CACTVS,3.341,250784,6659,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250784,6659,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250784,6659,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250784,6659,FE
[Fe+3],SMILES,ACDLabs,10.04,250813,6660,FE
[Fe+3],SMILES,CACTVS,3.341,250813,6660,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250813,6660,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250813,6660,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250813,6660,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250813,6660,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250813,6660,FE
[Fe+3],SMILES,ACDLabs,10.04,250829,6661,FE
[Fe+3],SMILES,CACTVS,3.341,250829,6661,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250829,6661,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250829,6661,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250829,6661,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250829,6661,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250829,6661,FE
[Fe+3],SMILES,ACDLabs,10.04,250845,6662,FE
[Fe+3],SMILES,CACTVS,3.341,250845,6662,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250845,6662,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250845,6662,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250845,6662,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250845,6662,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250845,6662,FE
[Fe+3],SMILES,ACDLabs,10.04,250861,6663,FE
[Fe+3],SMILES,CACTVS,3.341,250861,6663,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250861,6663,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250861,6663,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250861,6663,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250861,6663,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250861,6663,FE
[Fe+3],SMILES,ACDLabs,10.04,250877,6664,FE
[Fe+3],SMILES,CACTVS,3.341,250877,6664,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250877,6664,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250877,6664,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250877,6664,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250877,6664,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250877,6664,FE
[Fe+3],SMILES,ACDLabs,10.04,250893,6665,FE
[Fe+3],SMILES,CACTVS,3.341,250893,6665,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250893,6665,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250893,6665,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250893,6665,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250893,6665,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250893,6665,FE
[Fe+3],SMILES,ACDLabs,10.04,250909,6666,FE
[Fe+3],SMILES,CACTVS,3.341,250909,6666,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250909,6666,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250909,6666,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250909,6666,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250909,6666,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250909,6666,FE
[Fe+3],SMILES,ACDLabs,10.04,250925,6667,FE
[Fe+3],SMILES,CACTVS,3.341,250925,6667,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250925,6667,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250925,6667,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250925,6667,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250925,6667,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250925,6667,FE
[Fe+3],SMILES,ACDLabs,10.04,250941,6668,FE
[Fe+3],SMILES,CACTVS,3.341,250941,6668,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250941,6668,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250941,6668,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250941,6668,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250941,6668,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250941,6668,FE
[Fe+3],SMILES,ACDLabs,10.04,250957,6669,FE
[Fe+3],SMILES,CACTVS,3.341,250957,6669,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250957,6669,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250957,6669,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250957,6669,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250957,6669,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250957,6669,FE
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,250972,667,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250972,667,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,250972,667,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,250972,667,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,250972,667,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,250972,667,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,250972,667,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,250973,667,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250973,667,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,250973,667,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,250973,667,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,250973,667,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,250973,667,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,250973,667,M3L
[Fe+3],SMILES,ACDLabs,10.04,250989,6670,FE
[Fe+3],SMILES,CACTVS,3.341,250989,6670,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,250989,6670,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,250989,6670,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,250989,6670,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,250989,6670,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,250989,6670,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251005,6671,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251005,6671,FE
[Fe+3],SMILES,ACDLabs,10.04,251005,6671,FE
[Fe+3],SMILES,CACTVS,3.341,251005,6671,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251005,6671,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251005,6671,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251005,6671,FE
[Fe+3],SMILES,ACDLabs,10.04,251021,6672,FE
[Fe+3],SMILES,CACTVS,3.341,251021,6672,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251021,6672,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251021,6672,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251021,6672,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251021,6672,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251021,6672,FE
[Fe+3],SMILES,ACDLabs,10.04,251037,6673,FE
[Fe+3],SMILES,CACTVS,3.341,251037,6673,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251037,6673,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251037,6673,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251037,6673,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251037,6673,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251037,6673,FE
[Fe+3],SMILES,ACDLabs,10.04,251053,6674,FE
[Fe+3],SMILES,CACTVS,3.341,251053,6674,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251053,6674,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251053,6674,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251053,6674,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251053,6674,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251053,6674,FE
[Fe+3],SMILES,ACDLabs,10.04,251069,6675,FE
[Fe+3],SMILES,CACTVS,3.341,251069,6675,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251069,6675,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251069,6675,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251069,6675,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251069,6675,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251069,6675,FE
[Fe+3],SMILES,ACDLabs,10.04,251085,6676,FE
[Fe+3],SMILES,CACTVS,3.341,251085,6676,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251085,6676,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251085,6676,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251085,6676,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251085,6676,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251085,6676,FE
[Fe+3],SMILES,ACDLabs,10.04,251101,6677,FE
[Fe+3],SMILES,CACTVS,3.341,251101,6677,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251101,6677,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251101,6677,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251101,6677,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251101,6677,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251101,6677,FE
[Fe+3],SMILES,ACDLabs,10.04,251117,6678,FE
[Fe+3],SMILES,CACTVS,3.341,251117,6678,FE
[Fe+3],SMILES,OpenEye OEToolkits,1.5.0,251117,6678,FE
[Fe+3],SMILES_CANONICAL,CACTVS,3.341,251117,6678,FE
[Fe+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251117,6678,FE
InChI=1S/Fe/q+3,InChI,InChI,1.03,251117,6678,FE
VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251117,6678,FE
[Zn+2],SMILES,ACDLabs,10.04,251196,6682,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,251196,6682,ZN
[Zn++],SMILES,CACTVS,3.341,251196,6682,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251196,6682,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,251196,6682,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,251196,6682,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,251196,6682,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,251231,6683,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,251231,6683,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,251231,6683,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,251231,6683,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,251231,6683,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,251231,6683,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,251231,6683,HEM
CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,InChI,1.03,251250,6685,FE2
InChI=1S/Fe/q+2,InChI,InChI,1.03,251250,6685,FE2
[Fe++],SMILES,CACTVS,3.341,251250,6685,FE2
[Fe++],SMILES_CANONICAL,CACTVS,3.341,251250,6685,FE2
[Fe+2],SMILES,ACDLabs,10.04,251250,6685,FE2
[Fe+2],SMILES,OpenEye OEToolkits,1.5.0,251250,6685,FE2
[Fe+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251250,6685,FE2
C(CC(=O)O)C(=O)C(=O)O,SMILES,OpenEye OEToolkits,1.7.6,251251,6685,AKG
C(CC(=O)O)C(=O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.6,251251,6685,AKG
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",InChI,InChI,1.03,251251,6685,AKG
KPGXRSRHYNQIFN-UHFFFAOYSA-N,InChIKey,InChI,1.03,251251,6685,AKG
O=C(O)C(=O)CCC(=O)O,SMILES,ACDLabs,10.04,251251,6685,AKG
OC(=O)CCC(=O)C(O)=O,SMILES,CACTVS,3.385,251251,6685,AKG
OC(=O)CCC(=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.385,251251,6685,AKG
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,252041,6728,PCA
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,251421,6692,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251421,6692,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,251421,6692,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,251421,6692,FAD
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.03,251421,6692,FAD
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,251421,6692,FAD
VWWQXMAJTJZDQX-UYBVJOGSSA-N,InChIKey,InChI,1.03,251421,6692,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,251501,6695,FAD
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251501,6695,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES_CANONICAL,CACTVS,3.341,251501,6695,FAD
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C,SMILES,CACTVS,3.341,251501,6695,FAD
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChI,InChI,1.03,251501,6695,FAD
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C,SMILES,ACDLabs,10.04,251501,6695,FAD
VWWQXMAJTJZDQX-UYBVJOGSSA-N,InChIKey,InChI,1.03,251501,6695,FAD
CC=O,SMILES,CACTVS,3.341,251520,6696,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,251520,6696,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,251520,6696,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251520,6696,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,251520,6696,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,251520,6696,ACE
O=CC,SMILES,ACDLabs,10.04,251520,6696,ACE
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,251564,6699,CA
[Ca++],SMILES,CACTVS,3.341,251564,6699,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,251564,6699,CA
[Ca+2],SMILES,ACDLabs,10.04,251564,6699,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,251564,6699,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251564,6699,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,251564,6699,CA
CZMAIROVPAYCMU-UHFFFAOYSA-N,InChIKey,InChI,1.03,251565,6699,LA
InChI=1S/La/q+3,InChI,InChI,1.03,251565,6699,LA
[La+3],SMILES,ACDLabs,10.04,251565,6699,LA
[La+3],SMILES,CACTVS,3.341,251565,6699,LA
[La+3],SMILES,OpenEye OEToolkits,1.5.0,251565,6699,LA
[La+3],SMILES_CANONICAL,CACTVS,3.341,251565,6699,LA
[La+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251565,6699,LA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,251611,6705,CA
[Ca++],SMILES,CACTVS,3.341,251611,6705,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,251611,6705,CA
[Ca+2],SMILES,ACDLabs,10.04,251611,6705,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,251611,6705,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251611,6705,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,251611,6705,CA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,251875,672,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251875,672,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,251875,672,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,251875,672,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,251875,672,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,251875,672,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,251875,672,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,251876,672,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251876,672,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,251876,672,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,251876,672,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,251876,672,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,251876,672,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,251876,672,HEC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,251890,6720,NH2
N,SMILES,ACDLabs,10.04,251890,6720,NH2
[NH2],SMILES,CACTVS,3.341,251890,6720,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,251890,6720,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,251890,6720,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,251890,6720,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,251890,6720,NH2
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,252041,6728,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252041,6728,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,252041,6728,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,252041,6728,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,252041,6728,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,252041,6728,PCA
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,252073,673,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252073,673,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,252073,673,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,252073,673,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,252073,673,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,252073,673,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,252073,673,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,252074,673,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252074,673,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,252074,673,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,252074,673,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,252074,673,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,252074,673,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,252074,673,HEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,252130,6733,CA
[Ca++],SMILES,CACTVS,3.341,252130,6733,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,252130,6733,CA
[Ca+2],SMILES,ACDLabs,10.04,252130,6733,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,252130,6733,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252130,6733,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,252130,6733,CA
[Zn+2],SMILES,ACDLabs,10.04,252382,6747,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,252382,6747,ZN
[Zn++],SMILES,CACTVS,3.341,252382,6747,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252382,6747,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,252382,6747,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,252382,6747,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,252382,6747,ZN
InChI=1S/Mg/q+2,InChI,InChI,1.03,252523,6756,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,252523,6756,MG
[Mg++],SMILES,CACTVS,3.341,252523,6756,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,252523,6756,MG
[Mg+2],SMILES,ACDLabs,10.04,252523,6756,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,252523,6756,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252523,6756,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,252715,6766,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,252715,6766,ZN
[Zn++],SMILES,CACTVS,3.341,252715,6766,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,252715,6766,ZN
[Zn+2],SMILES,ACDLabs,10.04,252715,6766,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,252715,6766,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252715,6766,ZN
AGPKZVBTJJNPAG-RFZPGFLSSA-N,InChIKey,InChI,1.03,252828,6775,DIL
CCC(C)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,252828,6775,DIL
CC[C@@H](C)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,252828,6775,DIL
CC[C@@H](C)[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,252828,6775,DIL
CC[CH](C)[CH](N)C(O)=O,SMILES,CACTVS,3.341,252828,6775,DIL
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1",InChI,InChI,1.03,252828,6775,DIL
O=C(O)C(N)C(C)CC,SMILES,ACDLabs,10.04,252828,6775,DIL
C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,253043,6785,TSA
C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253043,6785,TSA
"InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1",InChI,InChI,1.03,253043,6785,TSA
KRZHNRULRHECRF-JQCUSGDOSA-N,InChIKey,InChI,1.03,253043,6785,TSA
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,253043,6785,TSA
O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,253043,6785,TSA
O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2,SMILES,ACDLabs,10.04,253043,6785,TSA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,253095,6787,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,253095,6787,CA
[Ca++],SMILES,CACTVS,3.341,253095,6787,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,253095,6787,CA
[Ca+2],SMILES,ACDLabs,10.04,253095,6787,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,253095,6787,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253095,6787,CA
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,253110,6788,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,253110,6788,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253110,6788,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,253110,6788,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,253110,6788,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,253110,6788,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,253110,6788,SEP
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,253154,6790,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,253154,6790,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,253154,6790,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253154,6790,PNS
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,253154,6790,PNS
MNLRQHMNZILYPY-YVNCZSHWSA-N,InChIKey,InChI,1.03,254480,6858,AMU
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,253154,6790,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,253154,6790,PNS
O=C(O)CCCCCCCCCCCCCCCCC,SMILES,ACDLabs,10.04,253155,6790,STE
CCCCCCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,253155,6790,STE
CCCCCCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,253155,6790,STE
CCCCCCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253155,6790,STE
CCCCCCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,253155,6790,STE
"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",InChI,InChI,1.03,253155,6790,STE
QIQXTHQIDYTFRH-UHFFFAOYSA-N,InChIKey,InChI,1.03,253155,6790,STE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,253193,6791,NH2
N,SMILES,ACDLabs,10.04,253193,6791,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,253193,6791,NH2
[NH2],SMILES,CACTVS,3.341,253193,6791,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,253193,6791,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,253193,6791,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253193,6791,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,253210,6792,NH2
N,SMILES,ACDLabs,10.04,253210,6792,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,253210,6792,NH2
[NH2],SMILES,CACTVS,3.341,253210,6792,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,253210,6792,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,253210,6792,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253210,6792,NH2
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,253462,6807,BCD
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253462,6807,BCD
"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1",InChI,InChI,1.03,253462,6807,BCD
O1C8C(O)C(O)C(OC7C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO,SMILES,ACDLabs,10.04,253462,6807,BCD
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,253462,6807,BCD
OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH]1[CH](O)[CH]2O,SMILES,CACTVS,3.341,253462,6807,BCD
WHGYBXFWUBPSRW-FOUAGVGXSA-N,InChIKey,InChI,1.03,253462,6807,BCD
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,253575,6814,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253575,6814,GTP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,253575,6814,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,253575,6814,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,253575,6814,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,253575,6814,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,253575,6814,GTP
InChI=1S/Zn/q+2,InChI,InChI,1.03,253725,6821,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,253725,6821,ZN
[Zn++],SMILES,CACTVS,3.341,253725,6821,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,253725,6821,ZN
[Zn+2],SMILES,ACDLabs,10.04,253725,6821,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,253725,6821,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253725,6821,ZN
CC=O,SMILES,CACTVS,3.341,253782,6823,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,253782,6823,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,253782,6823,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253782,6823,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,253782,6823,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,253782,6823,ACE
O=CC,SMILES,ACDLabs,10.04,253782,6823,ACE
CCC(=O)OCC,SMILES,OpenEye OEToolkits,1.5.0,253783,6823,CA1
CCC(=O)OCC,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253783,6823,CA1
CCOC(=O)CC,SMILES,CACTVS,3.341,253783,6823,CA1
CCOC(=O)CC,SMILES_CANONICAL,CACTVS,3.341,253783,6823,CA1
FKRCODPIKNYEAC-UHFFFAOYSA-N,InChIKey,InChI,1.03,253783,6823,CA1
"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",InChI,InChI,1.03,253783,6823,CA1
O=C(OCC)CC,SMILES,ACDLabs,10.04,253783,6823,CA1
InChI=1/H3N/h1H3,InChI,InChI,1.02b,253877,6827,NH2
N,SMILES,ACDLabs,10.04,253877,6827,NH2
[NH2],SMILES,CACTVS,3.341,253877,6827,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,253877,6827,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,253877,6827,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253877,6827,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,253877,6827,NH2
CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,253970,6832,EPP
CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,253970,6832,EPP
CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O,SMILES,CACTVS,2.87,253970,6832,EPP
CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,2.87,253970,6832,EPP
"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",InChI,InChI,1.03,253970,6832,EPP
WYMSBXTXOHUIGT-UHFFFAOYSA-N,InChIKey,InChI,1.03,253970,6832,EPP
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,254065,6836,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,254065,6836,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,254065,6836,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,254065,6836,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,254065,6836,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,254065,6836,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254065,6836,FES
C(CC(C(=O)N)N)CNC(=[NH2+])N,SMILES,OpenEye OEToolkits,1.5.0,254166,6839,AAR
C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254166,6839,AAR
"InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1",InChI,InChI,1.03,254166,6839,AAR
N[C@@H](CCCNC(N)=[NH2+])C(N)=O,SMILES_CANONICAL,CACTVS,3.341,254166,6839,AAR
N[CH](CCCNC(N)=[NH2+])C(N)=O,SMILES,CACTVS,3.341,254166,6839,AAR
O=C(N)C(N)CCCN\C(=[NH2+])N,SMILES,ACDLabs,10.04,254166,6839,AAR
ULEBESPCVWBNIF-BYPYZUCNSA-O,InChIKey,InChI,1.03,254166,6839,AAR
InChI=1S/Zn/q+2,InChI,InChI,1.03,254270,6845,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,254270,6845,ZN
[Zn++],SMILES,CACTVS,3.341,254270,6845,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,254270,6845,ZN
[Zn+2],SMILES,ACDLabs,10.04,254270,6845,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,254270,6845,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254270,6845,ZN
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,SMILES,OpenEye OEToolkits,1.5.0,254435,6856,URI
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254435,6856,URI
DRTQHJPVMGBUCF-XVFCMESISA-N,InChIKey,InChI,1.03,254435,6856,URI
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,254435,6856,URI
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CO,SMILES,ACDLabs,10.04,254435,6856,URI
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.341,254435,6856,URI
OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.341,254435,6856,URI
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,254436,6856,AMU
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254436,6856,AMU
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254436,6856,AMU
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,254436,6856,AMU
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1",InChI,InChI,1.03,254436,6856,AMU
MNLRQHMNZILYPY-YVNCZSHWSA-N,InChIKey,InChI,1.03,254436,6856,AMU
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,254436,6856,AMU
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,254437,6856,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254437,6856,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,254437,6856,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254437,6856,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,254437,6856,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,254437,6856,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,254437,6856,DGN
C(CCNC(=O)O)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,254438,6856,KCX
C(CCNC(=O)O)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,254438,6856,KCX
"InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1",InChI,InChI,1.03,254438,6856,KCX
N[C@@H](CCCCNC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,254438,6856,KCX
N[CH](CCCCNC(O)=O)C(O)=O,SMILES,CACTVS,3.370,254438,6856,KCX
O=C(O)NCCCCC(C(=O)O)N,SMILES,ACDLabs,12.01,254438,6856,KCX
PWIKLEYMFKCERQ-YFKPBYRVSA-N,InChIKey,InChI,1.03,254438,6856,KCX
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,254439,6856,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254439,6856,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254439,6856,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,254439,6856,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,254439,6856,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,254439,6856,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,254439,6856,DAL
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.7.0,254479,6858,UDP
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,254479,6858,UDP
"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",InChI,InChI,1.03,254479,6858,UDP
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES_CANONICAL,CACTVS,3.370,254479,6858,UDP
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O,SMILES,CACTVS,3.370,254479,6858,UDP
O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O,SMILES,ACDLabs,12.01,254479,6858,UDP
XCCTYIAWTASOJW-XVFCMESISA-N,InChIKey,InChI,1.03,254479,6858,UDP
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,254480,6858,AMU
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254480,6858,AMU
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254480,6858,AMU
C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,254480,6858,AMU
"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1",InChI,InChI,1.03,254480,6858,AMU
O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C,SMILES,ACDLabs,10.04,254480,6858,AMU
C(CC(=O)N)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,254481,6858,DGN
C(CC(=O)N)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254481,6858,DGN
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,254481,6858,DGN
N[C@H](CCC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254481,6858,DGN
N[CH](CCC(N)=O)C(O)=O,SMILES,CACTVS,3.341,254481,6858,DGN
O=C(N)CCC(N)C(=O)O,SMILES,ACDLabs,10.04,254481,6858,DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N,InChIKey,InChI,1.03,254481,6858,DGN
C(CCNC(=O)O)CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,254482,6858,KCX
C(CCNC(=O)O)C[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,254482,6858,KCX
"InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1",InChI,InChI,1.03,254482,6858,KCX
N[C@@H](CCCCNC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,254482,6858,KCX
N[CH](CCCCNC(O)=O)C(O)=O,SMILES,CACTVS,3.370,254482,6858,KCX
O=C(O)NCCCCC(C(=O)O)N,SMILES,ACDLabs,12.01,254482,6858,KCX
PWIKLEYMFKCERQ-YFKPBYRVSA-N,InChIKey,InChI,1.03,254482,6858,KCX
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,254483,6858,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254483,6858,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254483,6858,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,254483,6858,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,254483,6858,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,254483,6858,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,254483,6858,DAL
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,254560,6862,CA
[Ca++],SMILES,CACTVS,3.341,254560,6862,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,254560,6862,CA
[Ca+2],SMILES,ACDLabs,10.04,254560,6862,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,254560,6862,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254560,6862,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,254560,6862,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,254577,6863,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,254577,6863,ZN
[Zn++],SMILES,CACTVS,3.341,254577,6863,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,254577,6863,ZN
[Zn+2],SMILES,ACDLabs,10.04,254577,6863,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,254577,6863,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254577,6863,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,254730,6870,NH2
N,SMILES,ACDLabs,10.04,254730,6870,NH2
[NH2],SMILES,CACTVS,3.341,254730,6870,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,254730,6870,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,254730,6870,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254730,6870,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,254730,6870,NH2
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,254811,6875,IDS
[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254811,6875,IDS
COJBCAMFZDFGFK-VCSGLWQLSA-N,InChIKey,InChI,1.03,254811,6875,IDS
"InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1",InChI,InChI,1.03,254811,6875,IDS
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254811,6875,IDS
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O,SMILES,CACTVS,3.341,254811,6875,IDS
O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O,SMILES,ACDLabs,10.04,254811,6875,IDS
C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)O,SMILES,OpenEye OEToolkits,1.7.2,254812,6875,GNS
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,254812,6875,GNS
"InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6+/m1/s1",InChI,InChI,1.03,254812,6875,GNS
OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,254812,6875,GNS
OC[CH]1O[CH](O)[CH](N[S](O)(=O)=O)[CH](O)[CH]1O,SMILES,CACTVS,3.370,254812,6875,GNS
O=S(=O)(O)NC1C(O)C(O)C(OC1O)CO,SMILES,ACDLabs,12.01,254812,6875,GNS
PRDZVHCOEWJPOB-UKFBFLRUSA-N,InChIKey,InChI,1.03,254812,6875,GNS
AEMOLEFTQBMNLQ-VCSGLWQLSA-N,InChIKey,InChI,1.03,254813,6875,IDR
C1(C(C(OC(C1O)O)C(=O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,254813,6875,IDR
[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254813,6875,IDR
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1",InChI,InChI,1.03,254813,6875,IDR
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,254813,6875,IDR
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O,SMILES,CACTVS,3.341,254813,6875,IDR
O=C(O)C1OC(O)C(O)C(O)C1O,SMILES,ACDLabs,10.04,254813,6875,IDR
CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,254814,6875,NGY
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,254814,6875,NGY
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.341,254814,6875,NGY
CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,254814,6875,NGY
"InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1",InChI,InChI,1.03,254814,6875,NGY
O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O,SMILES,ACDLabs,10.04,254814,6875,NGY
WJFVEEAIYIOATH-PVFLNQBWSA-N,InChIKey,InChI,1.03,254814,6875,NGY
CC(C)O,SMILES,CACTVS,3.352,254815,6875,IPA
CC(C)O,SMILES,OpenEye OEToolkits,1.7.0,254815,6875,IPA
CC(C)O,SMILES_CANONICAL,CACTVS,3.352,254815,6875,IPA
CC(C)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,254815,6875,IPA
"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI,InChI,1.03,254815,6875,IPA
KFZMGEQAYNKOFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,254815,6875,IPA
OC(C)C,SMILES,ACDLabs,11.02,254815,6875,IPA
c1ccc(cc1)C2=CC(=O)c3ccccc3O2,SMILES,OpenEye OEToolkits,1.5.0,255038,6888,FLN
c1ccc(cc1)C2=CC(=O)c3ccccc3O2,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255038,6888,FLN
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,InChI,InChI,1.03,255038,6888,FLN
O=C1c3c(OC(=C1)c2ccccc2)cccc3,SMILES,ACDLabs,10.04,255038,6888,FLN
O=C1C=C(Oc2ccccc12)c3ccccc3,SMILES,CACTVS,3.341,255038,6888,FLN
O=C1C=C(Oc2ccccc12)c3ccccc3,SMILES_CANONICAL,CACTVS,3.341,255038,6888,FLN
VHBFFQKBGNRLFZ-UHFFFAOYSA-N,InChIKey,InChI,1.03,255038,6888,FLN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,255093,6891,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255093,6891,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,255093,6891,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,255093,6891,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,255093,6891,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,255093,6891,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,255093,6891,HYP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,255094,6891,NH2
N,SMILES,ACDLabs,10.04,255094,6891,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,255094,6891,NH2
[NH2],SMILES,CACTVS,3.341,255094,6891,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,255094,6891,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,255094,6891,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255094,6891,NH2
CC(C)CC(C(=O)N)N,SMILES,OpenEye OEToolkits,2.0.4,255112,6892,NLW
CC(C)C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,2.0.4,255112,6892,NLW
CC(C)C[C@H](N)C(N)=O,SMILES_CANONICAL,CACTVS,3.385,255112,6892,NLW
CC(C)C[CH](N)C(N)=O,SMILES,CACTVS,3.385,255112,6892,NLW
CC(CC(C(N)=O)N)C,SMILES,ACDLabs,12.01,255112,6892,NLW
FORGMRSGVSYZQR-YFKPBYRVSA-N,InChIKey,InChI,1.03,255112,6892,NLW
"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",InChI,InChI,1.03,255112,6892,NLW
C(C(C(=O)O)N)[Se](=O)O,SMILES,OpenEye OEToolkits,1.5.0,255198,6896,SEC
C([C@@H](C(=O)O)N)[Se@](=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255198,6896,SEC
CNQFMZMZJWKKEH-REOHCLBHSA-N,InChIKey,InChI,1.03,255198,6896,SEC
"InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",InChI,InChI,1.03,255198,6896,SEC
N[C@@H](C[Se](O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,255198,6896,SEC
N[CH](C[Se](O)=O)C(O)=O,SMILES,CACTVS,3.341,255198,6896,SEC
O=C(O)C(N)C[Se](=O)O,SMILES,ACDLabs,10.04,255198,6896,SEC
C(C(C(=O)O)N)[Se](=O)O,SMILES,OpenEye OEToolkits,1.5.0,255217,6897,SEC
C([C@@H](C(=O)O)N)[Se@](=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255217,6897,SEC
CNQFMZMZJWKKEH-REOHCLBHSA-N,InChIKey,InChI,1.03,255217,6897,SEC
"InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",InChI,InChI,1.03,255217,6897,SEC
N[C@@H](C[Se](O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,255217,6897,SEC
N[CH](C[Se](O)=O)C(O)=O,SMILES,CACTVS,3.341,255217,6897,SEC
O=C(O)C(N)C[Se](=O)O,SMILES,ACDLabs,10.04,255217,6897,SEC
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,255351,6904,CA
[Ca++],SMILES,CACTVS,3.341,255351,6904,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,255351,6904,CA
[Ca+2],SMILES,ACDLabs,10.04,255351,6904,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,255351,6904,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255351,6904,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,255351,6904,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,255371,6905,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,255371,6905,ZN
[Zn++],SMILES,CACTVS,3.341,255371,6905,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,255371,6905,ZN
[Zn+2],SMILES,ACDLabs,10.04,255371,6905,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,255371,6905,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255371,6905,ZN
[Cd++],SMILES,CACTVS,3.341,255430,6909,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,255430,6909,CD
[Cd+2],SMILES,ACDLabs,10.04,255430,6909,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,255430,6909,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255430,6909,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,255430,6909,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,255430,6909,CD
InChI=1S/Zn/q+2,InChI,InChI,1.03,255537,6916,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,255537,6916,ZN
[Zn++],SMILES,CACTVS,3.341,255537,6916,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,255537,6916,ZN
[Zn+2],SMILES,ACDLabs,10.04,255537,6916,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,255537,6916,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255537,6916,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,255570,6918,CA
[Ca++],SMILES,CACTVS,3.341,255570,6918,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,255570,6918,CA
[Ca+2],SMILES,ACDLabs,10.04,255570,6918,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,255570,6918,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255570,6918,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,255570,6918,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,255602,6920,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,255602,6920,ZN
[Zn++],SMILES,CACTVS,3.341,255602,6920,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,255602,6920,ZN
[Zn+2],SMILES,ACDLabs,10.04,255602,6920,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,255602,6920,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255602,6920,ZN
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,255616,6921,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,255616,6921,HEM
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,256249,6965,CU1
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,255616,6921,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,255616,6921,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,255616,6921,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,255616,6921,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,255616,6921,HEM
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,255660,6924,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255660,6924,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,255660,6924,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,255660,6924,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,255660,6924,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,255660,6924,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,255660,6924,PCA
CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],SMILES,OpenEye OEToolkits,1.5.0,255813,6935,EPP
CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255813,6935,EPP
CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O,SMILES,CACTVS,2.87,255813,6935,EPP
CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O,SMILES_CANONICAL,CACTVS,2.87,255813,6935,EPP
"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",InChI,InChI,1.03,255813,6935,EPP
WYMSBXTXOHUIGT-UHFFFAOYSA-N,InChIKey,InChI,1.03,255813,6935,EPP
C(CN)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,255892,6941,DAB
C(CN)[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255892,6941,DAB
"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",InChI,InChI,1.03,255892,6941,DAB
NCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,255892,6941,DAB
NCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,255892,6941,DAB
O=C(O)C(N)CCN,SMILES,ACDLabs,10.04,255892,6941,DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,InChI,1.03,255892,6941,DAB
AHLPHDHHMVZTML-BYPYZUCNSA-N,InChIKey,InChI,1.03,255893,6941,ORN
C(CC(C(=O)O)N)CN,SMILES,OpenEye OEToolkits,1.7.0,255893,6941,ORN
C(C[C@@H](C(=O)O)N)CN,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,255893,6941,ORN
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChI,InChI,1.03,255893,6941,ORN
NCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,255893,6941,ORN
NCCC[CH](N)C(O)=O,SMILES,CACTVS,3.370,255893,6941,ORN
O=C(O)C(N)CCCN,SMILES,ACDLabs,12.01,255893,6941,ORN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,255908,6942,CA
[Ca++],SMILES,CACTVS,3.341,255908,6942,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,255908,6942,CA
[Ca+2],SMILES,ACDLabs,10.04,255908,6942,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,255908,6942,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255908,6942,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,255908,6942,CA
InChI=1/Zn/q+2,InChI,InChI,1.02b,255937,6944,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,255937,6944,ZN
[Zn++],SMILES,CACTVS,3.341,255937,6944,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,255937,6944,ZN
[Zn+2],SMILES,ACDLabs,10.04,255937,6944,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,255937,6944,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255937,6944,ZN
InChI=1/Zn/q+2,InChI,InChI,1.02b,255984,6947,ZN
PTFCDOFLOPIGGS-UHFFFAOYAK,InChIKey,InChI,1.02b,255984,6947,ZN
[Zn++],SMILES,CACTVS,3.341,255984,6947,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,255984,6947,ZN
[Zn+2],SMILES,ACDLabs,10.04,255984,6947,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,255984,6947,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,255984,6947,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,256054,6951,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,256054,6951,NH2
N,SMILES,ACDLabs,10.04,256054,6951,NH2
[NH2],SMILES,CACTVS,3.341,256054,6951,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,256054,6951,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,256054,6951,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256054,6951,NH2
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,SMILES,OpenEye OEToolkits,1.5.0,256196,6962,PNS
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256196,6962,PNS
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES_CANONICAL,CACTVS,3.341,256196,6962,PNS
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS,SMILES,CACTVS,3.341,256196,6962,PNS
"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",InChI,InChI,1.03,256196,6962,PNS
JDMUPRLRUUMCTL-VIFPVBQESA-N,InChIKey,InChI,1.03,256196,6962,PNS
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O,SMILES,ACDLabs,10.04,256196,6962,PNS
CCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.7.0,256197,6962,DKA
CCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,256197,6962,DKA
CCCCCCCCCC(O)=O,SMILES,CACTVS,3.370,256197,6962,DKA
CCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,256197,6962,DKA
GHVNFZFCNZKVNT-UHFFFAOYSA-N,InChIKey,InChI,1.03,256197,6962,DKA
"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",InChI,InChI,1.03,256197,6962,DKA
O=C(O)CCCCCCCCC,SMILES,ACDLabs,12.01,256197,6962,DKA
[Cu+],SMILES,ACDLabs,10.04,256249,6965,CU1
[Cu+],SMILES,CACTVS,3.341,256249,6965,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,256249,6965,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,256249,6965,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256249,6965,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,256249,6965,CU1
[Cu++],SMILES,CACTVS,3.341,256250,6965,CU
[Cu++],SMILES_CANONICAL,CACTVS,3.341,256250,6965,CU
[Cu+2],SMILES,ACDLabs,10.04,256250,6965,CU
[Cu+2],SMILES,OpenEye OEToolkits,1.5.0,256250,6965,CU
[Cu+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256250,6965,CU
InChI=1S/Cu/q+2,InChI,InChI,1.03,256250,6965,CU
JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,InChI,1.03,256250,6965,CU
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,256268,6966,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,256268,6966,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,256268,6966,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,256268,6966,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,256268,6966,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,256268,6966,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,256268,6966,HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,256285,6967,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,256285,6967,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,256285,6967,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,256285,6967,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,256285,6967,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,256285,6967,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,256285,6967,HEM
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,256332,6970,GTP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256332,6970,GTP
"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,256332,6970,GTP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,256332,6970,GTP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,256332,6970,GTP
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,256332,6970,GTP
XKMLYUALXHKNFT-UUOKFMHZSA-N,InChIKey,InChI,1.03,256332,6970,GTP
InChI=1S/Mg/q+2,InChI,InChI,1.03,256333,6970,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,256333,6970,MG
[Mg++],SMILES,CACTVS,3.341,256333,6970,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,256333,6970,MG
[Mg+2],SMILES,ACDLabs,10.04,256333,6970,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,256333,6970,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256333,6970,MG
c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,256436,6979,P5P
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256436,6979,P5P
"InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1",InChI,InChI,1.03,256436,6979,P5P
MCWDCZIDTUQRHK-FDDDBJFASA-N,InChIKey,InChI,1.03,256436,6979,P5P
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES_CANONICAL,CACTVS,3.341,256436,6979,P5P
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cncnc23,SMILES,CACTVS,3.341,256436,6979,P5P
O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O,SMILES,ACDLabs,10.04,256436,6979,P5P
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,256457,6980,CA
[Ca++],SMILES,CACTVS,3.341,256457,6980,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,256457,6980,CA
[Ca+2],SMILES,ACDLabs,10.04,256457,6980,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,256457,6980,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256457,6980,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,256457,6980,CA
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,256504,6983,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,256504,6983,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,256504,6983,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,256504,6983,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,256504,6983,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,256504,6983,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,256504,6983,HEM
InChI=1S/N3/c1-3-2/q-1,InChI,InChI,1.03,256505,6983,AZI
IVRMZWNICZWHMI-UHFFFAOYSA-N,InChIKey,InChI,1.03,256505,6983,AZI
[N-]=[N+]=[N-],SMILES,ACDLabs,10.04,256505,6983,AZI
[N-]=[N+]=[N-],SMILES,CACTVS,3.341,256505,6983,AZI
[N-]=[N+]=[N-],SMILES,OpenEye OEToolkits,1.5.0,256505,6983,AZI
[N-]=[N+]=[N-],SMILES_CANONICAL,CACTVS,3.341,256505,6983,AZI
[N-]=[N+]=[N-],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256505,6983,AZI
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,256520,6984,CMP
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256520,6984,CMP
"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",InChI,InChI,1.03,256520,6984,CMP
IVOMOUWHDPKRLL-KQYNXXCUSA-N,InChIKey,InChI,1.03,256520,6984,CMP
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,256520,6984,CMP
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O,SMILES,CACTVS,3.341,256520,6984,CMP
O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O,SMILES,ACDLabs,10.04,256520,6984,CMP
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,256573,6987,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,256573,6987,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,256573,6987,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,256573,6987,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,256573,6987,HEM
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,256573,6987,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,256573,6987,HEM
[C-]#N,SMILES,ACDLabs,10.04,256574,6987,CYN
[C-]#N,SMILES,CACTVS,3.341,256574,6987,CYN
[C-]#N,SMILES,OpenEye OEToolkits,1.5.0,256574,6987,CYN
[C-]#N,SMILES_CANONICAL,CACTVS,3.341,256574,6987,CYN
[C-]#N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256574,6987,CYN
InChI=1S/CN/c1-2/q-1,InChI,InChI,1.03,256574,6987,CYN
XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,InChI,1.03,256574,6987,CYN
CC(=O)NC1C(C(C(OC1O)CO)O)O,SMILES,OpenEye OEToolkits,1.7.2,256665,6992,NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,256665,6992,NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES_CANONICAL,CACTVS,3.370,256665,6992,NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O,SMILES,CACTVS,3.370,256665,6992,NAG
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",InChI,InChI,1.03,256665,6992,NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C,SMILES,ACDLabs,12.01,256665,6992,NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,InChI,1.03,256665,6992,NAG
c1ccc2c(c1)cccc2CC(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,256666,6992,NAM
c1ccc2c(c1)cccc2C[C@@H](C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256666,6992,NAM
DGFMSNJYBBNHCX-LBPRGKRZSA-N,InChIKey,InChI,1.03,256666,6992,NAM
"InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1",InChI,InChI,1.03,256666,6992,NAM
N[C@@H](Cc1cccc2ccccc12)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,256666,6992,NAM
N[CH](Cc1cccc2ccccc12)C(N)=O,SMILES,CACTVS,3.341,256666,6992,NAM
O=C(N)C(N)Cc2cccc1ccccc12,SMILES,ACDLabs,10.04,256666,6992,NAM
CC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,256667,6992,DAL
C[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256667,6992,DAL
C[C@@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256667,6992,DAL
C[CH](N)C(O)=O,SMILES,CACTVS,3.341,256667,6992,DAL
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",InChI,InChI,1.03,256667,6992,DAL
O=C(O)C(N)C,SMILES,ACDLabs,10.04,256667,6992,DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,InChI,1.03,256667,6992,DAL
C(CC(=O)O)C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,256668,6992,DGL
C(CC(=O)O)[C@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,256668,6992,DGL
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",InChI,InChI,1.03,256668,6992,DGL
N[C@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.370,256668,6992,DGL
N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.370,256668,6992,DGL
O=C(O)C(N)CCC(=O)O,SMILES,ACDLabs,12.01,256668,6992,DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N,InChIKey,InChI,1.03,256668,6992,DGL
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,256686,6993,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,256686,6993,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256686,6993,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,256686,6993,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256686,6993,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,256686,6993,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,256686,6993,SEP
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES,OpenEye OEToolkits,1.5.0,256703,6995,GDP
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256703,6995,GDP
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",InChI,InChI,1.03,256703,6995,GDP
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O,SMILES_CANONICAL,CACTVS,3.341,256703,6995,GDP
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O,SMILES,CACTVS,3.341,256703,6995,GDP
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O,SMILES,ACDLabs,10.04,256703,6995,GDP
QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,InChI,1.03,256703,6995,GDP
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,256722,6996,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,256722,6996,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256722,6996,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,256722,6996,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256722,6996,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,256722,6996,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,256722,6996,SEP
CNCCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,256740,6997,MLZ
CNCCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256740,6997,MLZ
CNCCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256740,6997,MLZ
CNCCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,256740,6997,MLZ
"InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,256740,6997,MLZ
O=C(O)C(N)CCCCNC,SMILES,ACDLabs,10.04,256740,6997,MLZ
PQNASZJZHFPQLE-LURJTMIESA-N,InChIKey,InChI,1.03,256740,6997,MLZ
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N,SMILES,OpenEye OEToolkits,1.5.0,256741,6997,SAH
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256741,6997,SAH
"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",InChI,InChI,1.03,256741,6997,SAH
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256741,6997,SAH
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O,SMILES,CACTVS,3.341,256741,6997,SAH
O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O,SMILES,ACDLabs,10.04,256741,6997,SAH
ZJUKTBDSGOFHSH-WFMPWKQPSA-N,InChIKey,InChI,1.03,256741,6997,SAH
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,256757,6998,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,256757,6998,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256757,6998,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,256757,6998,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256757,6998,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,256757,6998,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,256757,6998,SEP
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,256788,7,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256788,7,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,256788,7,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,256788,7,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,256788,7,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,256788,7,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,256788,7,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,256789,7,NH2
N,SMILES,ACDLabs,10.04,256789,7,NH2
[NH2],SMILES,CACTVS,3.341,256789,7,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,256789,7,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,256789,7,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256789,7,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,256789,7,NH2
CC=O,SMILES,CACTVS,3.341,256828,7001,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,256828,7001,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,256828,7001,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256828,7001,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,256828,7001,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,256828,7001,ACE
O=CC,SMILES,ACDLabs,10.04,256828,7001,ACE
BZQFBWGGLXLEPQ-REOHCLBHSA-N,InChIKey,InChI,1.03,256829,7001,SEP
C(C(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,256829,7001,SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256829,7001,SEP
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",InChI,InChI,1.03,256829,7001,SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,256829,7001,SEP
N[CH](CO[P](O)(O)=O)C(O)=O,SMILES,CACTVS,3.341,256829,7001,SEP
O=P(O)(O)OCC(C(=O)O)N,SMILES,ACDLabs,10.04,256829,7001,SEP
InChI=1/H3N/h1H3,InChI,InChI,1.02b,256830,7001,NH2
N,SMILES,ACDLabs,10.04,256830,7001,NH2
[NH2],SMILES,CACTVS,3.341,256830,7001,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,256830,7001,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,256830,7001,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256830,7001,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,256830,7001,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,256882,7005,NH2
N,SMILES,ACDLabs,10.04,256882,7005,NH2
[NH2],SMILES,CACTVS,3.341,256882,7005,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,256882,7005,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,256882,7005,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256882,7005,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,256882,7005,NH2
InChI=1/H3N/h1H3,InChI,InChI,1.02b,256904,7006,NH2
N,SMILES,ACDLabs,10.04,256904,7006,NH2
[NH2],SMILES,CACTVS,3.341,256904,7006,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,256904,7006,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,256904,7006,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256904,7006,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,256904,7006,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,256949,7008,CA
[Ca++],SMILES,CACTVS,3.341,256949,7008,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,256949,7008,CA
[Ca+2],SMILES,ACDLabs,10.04,256949,7008,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,256949,7008,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256949,7008,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,256949,7008,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,256971,7009,CA
[Ca++],SMILES,CACTVS,3.341,256971,7009,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,256971,7009,CA
[Ca+2],SMILES,ACDLabs,10.04,256971,7009,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,256971,7009,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256971,7009,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,256971,7009,CA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,256992,7010,NH2
N,SMILES,ACDLabs,10.04,256992,7010,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,256992,7010,NH2
[NH2],SMILES,CACTVS,3.341,256992,7010,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,256992,7010,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,256992,7010,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,256992,7010,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,257082,7015,CA
[Ca++],SMILES,CACTVS,3.341,257082,7015,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,257082,7015,CA
[Ca+2],SMILES,ACDLabs,10.04,257082,7015,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,257082,7015,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257082,7015,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,257082,7015,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,257107,7016,CA
[Ca++],SMILES,CACTVS,3.341,257107,7016,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,257107,7016,CA
[Ca+2],SMILES,ACDLabs,10.04,257107,7016,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,257107,7016,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257107,7016,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,257107,7016,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,257127,7017,CA
[Ca++],SMILES,CACTVS,3.341,257127,7017,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,257127,7017,CA
[Ca+2],SMILES,ACDLabs,10.04,257127,7017,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,257127,7017,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257127,7017,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,257127,7017,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,257423,7034,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,257423,7034,ZN
[Zn++],SMILES,CACTVS,3.341,257423,7034,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,257423,7034,ZN
[Zn+2],SMILES,ACDLabs,10.04,257423,7034,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,257423,7034,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257423,7034,ZN
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,257724,7061,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257724,7061,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,257724,7061,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,257724,7061,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,257724,7061,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,257724,7061,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,257724,7061,PTR
[Cd++],SMILES,CACTVS,3.341,257810,7066,CD
[Cd++],SMILES_CANONICAL,CACTVS,3.341,257810,7066,CD
[Cd+2],SMILES,ACDLabs,10.04,257810,7066,CD
[Cd+2],SMILES,OpenEye OEToolkits,1.5.0,257810,7066,CD
[Cd+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257810,7066,CD
InChI=1S/Cd/q+2,InChI,InChI,1.03,257810,7066,CD
WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,InChI,1.03,257810,7066,CD
[Cu+],SMILES,ACDLabs,10.04,257857,7068,CU1
[Cu+],SMILES,CACTVS,3.341,257857,7068,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,257857,7068,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,257857,7068,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,257857,7068,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,257857,7068,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,257857,7068,CU1
InChI=1S/Zn/q+2,InChI,InChI,1.03,258012,7074,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,258012,7074,ZN
[Zn++],SMILES,CACTVS,3.341,258012,7074,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,258012,7074,ZN
[Zn+2],SMILES,ACDLabs,10.04,258012,7074,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,258012,7074,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258012,7074,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,258307,7089,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,258307,7089,ZN
[Zn++],SMILES,CACTVS,3.341,258307,7089,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,258307,7089,ZN
[Zn+2],SMILES,ACDLabs,10.04,258307,7089,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,258307,7089,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258307,7089,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,258308,7089,CA
[Ca++],SMILES,CACTVS,3.341,258308,7089,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,258308,7089,CA
[Ca+2],SMILES,ACDLabs,10.04,258308,7089,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,258308,7089,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258308,7089,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,258308,7089,CA
C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,258366,7093,TSA
C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258366,7093,TSA
"InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1",InChI,InChI,1.03,258366,7093,TSA
KRZHNRULRHECRF-JQCUSGDOSA-N,InChIKey,InChI,1.03,258366,7093,TSA
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,258366,7093,TSA
O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O,SMILES,CACTVS,3.341,258366,7093,TSA
O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2,SMILES,ACDLabs,10.04,258366,7093,TSA
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,SMILES,OpenEye OEToolkits,1.5.0,258707,7114,BCD
[Zn+2],SMILES,ACDLabs,10.04,259894,7194,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,259894,7194,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259894,7194,ZN
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258707,7114,BCD
"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1",InChI,InChI,1.03,258707,7114,BCD
O1C8C(O)C(O)C(OC7C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO,SMILES,ACDLabs,10.04,258707,7114,BCD
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O,SMILES_CANONICAL,CACTVS,3.341,258707,7114,BCD
OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH]1[CH](O)[CH]2O,SMILES,CACTVS,3.341,258707,7114,BCD
WHGYBXFWUBPSRW-FOUAGVGXSA-N,InChIKey,InChI,1.03,258707,7114,BCD
InChI=1S/Mg/q+2,InChI,InChI,1.03,258789,7119,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,258789,7119,MG
[Mg++],SMILES,CACTVS,3.341,258789,7119,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,258789,7119,MG
[Mg+2],SMILES,ACDLabs,10.04,258789,7119,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,258789,7119,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258789,7119,MG
InChI=1S/Zn/q+2,InChI,InChI,1.03,258879,7124,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,258879,7124,ZN
[Zn++],SMILES,CACTVS,3.341,258879,7124,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,258879,7124,ZN
[Zn+2],SMILES,ACDLabs,10.04,258879,7124,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,258879,7124,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,258879,7124,ZN
c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO,SMILES,OpenEye OEToolkits,1.5.0,259161,7141,CBP
c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259161,7141,CBP
"InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)",InChI,InChI,1.03,259161,7141,CBP
ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2,SMILES,CACTVS,3.341,259161,7141,CBP
ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2,SMILES_CANONICAL,CACTVS,3.341,259161,7141,CBP
O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3,SMILES,ACDLabs,10.04,259161,7141,CBP
QOPFTBAEAJQKSY-UHFFFAOYSA-N,InChIKey,InChI,1.03,259161,7141,CBP
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,259228,7150,PTR
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259228,7150,PTR
DCWXELXMIBXGTH-QMMMGPOBSA-N,InChIKey,InChI,1.03,259228,7150,PTR
"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.03,259228,7150,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,259228,7150,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,259228,7150,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,259228,7150,PTR
InChI=1S/Zn/q+2,InChI,InChI,1.03,259351,7158,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,259351,7158,ZN
[Zn++],SMILES,CACTVS,3.341,259351,7158,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,259351,7158,ZN
[Zn+2],SMILES,ACDLabs,10.04,259351,7158,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,259351,7158,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259351,7158,ZN
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,259442,7166,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259442,7166,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,259442,7166,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,259442,7166,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,259442,7166,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,259442,7166,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,259442,7166,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,259564,7174,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,259564,7174,ZN
[Zn++],SMILES,CACTVS,3.341,259564,7174,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,259564,7174,ZN
[Zn+2],SMILES,ACDLabs,10.04,259564,7174,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,259564,7174,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259564,7174,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,259606,7177,NH2
N,SMILES,ACDLabs,10.04,259606,7177,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,259606,7177,NH2
[NH2],SMILES,CACTVS,3.341,259606,7177,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,259606,7177,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,259606,7177,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259606,7177,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,259827,7190,CA
[Ca++],SMILES,CACTVS,3.341,259827,7190,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,259827,7190,CA
[Ca+2],SMILES,ACDLabs,10.04,259827,7190,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,259827,7190,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259827,7190,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,259827,7190,CA
InChI=1S/Zn/q+2,InChI,InChI,1.03,259894,7194,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,259894,7194,ZN
[Zn++],SMILES,CACTVS,3.341,259894,7194,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,259894,7194,ZN
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,259919,7196,MTX
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259919,7196,MTX
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,259919,7196,MTX
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O,SMILES,CACTVS,3.341,259919,7196,MTX
FBOZXECLQNJBKD-ZDUSSCGKSA-N,InChIKey,InChI,1.03,259919,7196,MTX
"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1",InChI,InChI,1.03,259919,7196,MTX
O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O,SMILES,ACDLabs,10.04,259919,7196,MTX
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES,CACTVS,3.341,259951,7200,TOP
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,SMILES_CANONICAL,CACTVS,3.341,259951,7200,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES,OpenEye OEToolkits,1.5.0,259951,7200,TOP
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,259951,7200,TOP
IEDVJHCEMCRBQM-UHFFFAOYSA-N,InChIKey,InChI,1.03,259951,7200,TOP
"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",InChI,InChI,1.03,259951,7200,TOP
n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2,SMILES,ACDLabs,10.04,259951,7200,TOP
InChI=1S/Zn/q+2,InChI,InChI,1.03,260188,7210,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,260188,7210,ZN
[Zn++],SMILES,CACTVS,3.341,260188,7210,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,260188,7210,ZN
[Zn+2],SMILES,ACDLabs,10.04,260188,7210,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,260188,7210,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260188,7210,ZN
c1cc(cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260755,7232,EAB
c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,260755,7232,EAB
"InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17+",InChI,InChI,1.03,260755,7232,EAB
NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2,SMILES,CACTVS,3.341,260755,7232,EAB
NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2,SMILES_CANONICAL,CACTVS,3.341,260755,7232,EAB
O=C(O)Cc2cccc(/N=N/c1cccc(c1)CN)c2,SMILES,ACDLabs,10.04,260755,7232,EAB
RHNJRPYVLIXHAK-ISLYRVAYSA-N,InChIKey,InChI,1.03,260755,7232,EAB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,260756,7232,NH2
N,SMILES,ACDLabs,10.04,260756,7232,NH2
[NH2],SMILES,CACTVS,3.341,260756,7232,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,260756,7232,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,260756,7232,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260756,7232,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,260756,7232,NH2
c1cc(cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260777,7233,EAB
c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,260777,7233,EAB
"InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17+",InChI,InChI,1.03,260777,7233,EAB
NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2,SMILES,CACTVS,3.341,260777,7233,EAB
NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2,SMILES_CANONICAL,CACTVS,3.341,260777,7233,EAB
O=C(O)Cc2cccc(/N=N/c1cccc(c1)CN)c2,SMILES,ACDLabs,10.04,260777,7233,EAB
RHNJRPYVLIXHAK-ISLYRVAYSA-N,InChIKey,InChI,1.03,260777,7233,EAB
InChI=1/H3N/h1H3,InChI,InChI,1.02b,260778,7233,NH2
N,SMILES,ACDLabs,10.04,260778,7233,NH2
[NH2],SMILES,CACTVS,3.341,260778,7233,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,260778,7233,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,260778,7233,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260778,7233,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,260778,7233,NH2
C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,260806,7234,BG6
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260806,7234,BG6
"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",InChI,InChI,1.03,260806,7234,BG6
NBSCHQHZLSJFNQ-VFUOTHLCSA-N,InChIKey,InChI,1.03,260806,7234,BG6
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES_CANONICAL,CACTVS,3.341,260806,7234,BG6
O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O,SMILES,CACTVS,3.341,260806,7234,BG6
O=P(O)(O)OCC1OC(O)C(O)C(O)C1O,SMILES,ACDLabs,10.04,260806,7234,BG6
F[Mg-](F)F,SMILES,ACDLabs,10.04,260807,7234,MGF
F[Mg-](F)F,SMILES,CACTVS,3.341,260807,7234,MGF
F[Mg-](F)F,SMILES,OpenEye OEToolkits,1.5.0,260807,7234,MGF
F[Mg-](F)F,SMILES_CANONICAL,CACTVS,3.341,260807,7234,MGF
F[Mg-](F)F,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260807,7234,MGF
GJOMWUHGUQLOAC-UHFFFAOYSA-K,InChIKey,InChI,1.03,260807,7234,MGF
InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3,InChI,InChI,1.03,260807,7234,MGF
InChI=1S/Mg/q+2,InChI,InChI,1.03,260834,7235,MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N,InChIKey,InChI,1.03,260834,7235,MG
[Mg++],SMILES,CACTVS,3.341,260834,7235,MG
[Mg++],SMILES_CANONICAL,CACTVS,3.341,260834,7235,MG
[Mg+2],SMILES,ACDLabs,10.04,260834,7235,MG
[Mg+2],SMILES,OpenEye OEToolkits,1.5.0,260834,7235,MG
[Mg+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,260834,7235,MG
InChI=1/H3N/h1H3,InChI,InChI,1.02b,261044,7245,NH2
N,SMILES,ACDLabs,10.04,261044,7245,NH2
[NH2],SMILES,CACTVS,3.341,261044,7245,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,261044,7245,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,261044,7245,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,261044,7245,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,261044,7245,NH2
InChI=1S/Zn/q+2,InChI,InChI,1.03,261087,7247,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,261087,7247,ZN
[Zn++],SMILES,CACTVS,3.341,261087,7247,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,261087,7247,ZN
[Zn+2],SMILES,ACDLabs,10.04,261087,7247,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,261087,7247,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,261087,7247,ZN
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,261446,7263,CA
[Ca++],SMILES,CACTVS,3.341,261446,7263,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,261446,7263,CA
[Ca+2],SMILES,ACDLabs,10.04,261446,7263,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,261446,7263,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,261446,7263,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,261446,7263,CA
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,262018,7293,CA
[Ca++],SMILES,CACTVS,3.341,262018,7293,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,262018,7293,CA
[Ca+2],SMILES,ACDLabs,10.04,262018,7293,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,262018,7293,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262018,7293,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,262018,7293,CA
c1cc(ccc1CC(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,262039,7294,DTY
c1cc(ccc1C[C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262039,7294,DTY
"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",InChI,InChI,1.03,262039,7294,DTY
N[C@H](Cc1ccc(O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262039,7294,DTY
N[CH](Cc1ccc(O)cc1)C(O)=O,SMILES,CACTVS,3.341,262039,7294,DTY
O=C(O)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,262039,7294,DTY
OUYCCCASQSFEME-MRVPVSSYSA-N,InChIKey,InChI,1.03,262039,7294,DTY
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,262040,7294,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262040,7294,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,262040,7294,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,262040,7294,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262040,7294,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,262040,7294,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,262040,7294,DSN
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,262041,7294,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262041,7294,DSG
DCXYFEDJOCDNAF-UWTATZPHSA-N,InChIKey,InChI,1.03,262041,7294,DSG
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,262041,7294,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262041,7294,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,262041,7294,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,262041,7294,DSG
CCC(C)CCCCCCCCC(CC(=O)O)N,SMILES,OpenEye OEToolkits,1.7.0,262042,7294,AFC
CC[C@@H](C)CCCCCCCC[C@H](CC(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,262042,7294,AFC
CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O,SMILES_CANONICAL,CACTVS,3.370,262042,7294,AFC
CC[CH](C)CCCCCCCC[CH](N)CC(O)=O,SMILES,CACTVS,3.370,262042,7294,AFC
HBVNJKJYXNNKPM-ZIAGYGMSSA-N,InChIKey,InChI,1.03,262042,7294,AFC
"InChI=1S/C15H31NO2/c1-3-13(2)10-8-6-4-5-7-9-11-14(16)12-15(17)18/h13-14H,3-12,16H2,1-2H3,(H,17,18)/t13-,14-/m1/s1",InChI,InChI,1.03,262042,7294,AFC
O=C(O)CC(N)CCCCCCCCC(C)CC,SMILES,ACDLabs,12.01,262042,7294,AFC
c1cc(ccc1CC(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,262065,7295,DTY
c1cc(ccc1C[C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262065,7295,DTY
"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",InChI,InChI,1.03,262065,7295,DTY
N[C@H](Cc1ccc(O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262065,7295,DTY
N[CH](Cc1ccc(O)cc1)C(O)=O,SMILES,CACTVS,3.341,262065,7295,DTY
O=C(O)C(N)Cc1ccc(O)cc1,SMILES,ACDLabs,10.04,262065,7295,DTY
OUYCCCASQSFEME-MRVPVSSYSA-N,InChIKey,InChI,1.03,262065,7295,DTY
C(C(C(=O)O)N)O,SMILES,OpenEye OEToolkits,1.5.0,262066,7295,DSN
C([C@H](C(=O)O)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262066,7295,DSN
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",InChI,InChI,1.03,262066,7295,DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N,InChIKey,InChI,1.03,262066,7295,DSN
N[C@H](CO)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262066,7295,DSN
N[CH](CO)C(O)=O,SMILES,CACTVS,3.341,262066,7295,DSN
O=C(O)C(N)CO,SMILES,ACDLabs,10.04,262066,7295,DSN
C(C(C(=O)O)N)C(=O)N,SMILES,OpenEye OEToolkits,1.5.0,262067,7295,DSG
C([C@H](C(=O)O)N)C(=O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262067,7295,DSG
DCXYFEDJOCDNAF-UWTATZPHSA-N,InChIKey,InChI,1.03,262067,7295,DSG
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",InChI,InChI,1.03,262067,7295,DSG
N[C@H](CC(N)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262067,7295,DSG
N[CH](CC(N)=O)C(O)=O,SMILES,CACTVS,3.341,262067,7295,DSG
O=C(N)CC(N)C(=O)O,SMILES,ACDLabs,10.04,262067,7295,DSG
C(CN)C(=O)O,SMILES,OpenEye OEToolkits,1.7.0,262068,7295,BAL
C(CN)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,262068,7295,BAL
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",InChI,InChI,1.03,262068,7295,BAL
NCCC(O)=O,SMILES,CACTVS,3.370,262068,7295,BAL
NCCC(O)=O,SMILES_CANONICAL,CACTVS,3.370,262068,7295,BAL
O=C(O)CCN,SMILES,ACDLabs,12.01,262068,7295,BAL
UCMIRNVEIXFBKS-UHFFFAOYSA-N,InChIKey,InChI,1.03,262068,7295,BAL
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES_CANONICAL,OpenEye OEToolkits,1.7.0,262090,7296,HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C,SMILES,OpenEye OEToolkits,1.7.0,262090,7296,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES,CACTVS,3.352,262090,7296,HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O,SMILES_CANONICAL,CACTVS,3.352,262090,7296,HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N,InChIKey,InChI,1.02,262090,7296,HEM
N[C@@H]1CCC=NC1,SMILES_CANONICAL,CACTVS,3.341,262324,7308,XBB
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",InChI,InChI,1.02,262090,7296,HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C,SMILES,ACDLabs,11.02,262090,7296,HEM
InChI=1S/Zn/q+2,InChI,InChI,1.03,262111,7297,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,262111,7297,ZN
[Zn++],SMILES,CACTVS,3.341,262111,7297,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,262111,7297,ZN
[Zn+2],SMILES,ACDLabs,10.04,262111,7297,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,262111,7297,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262111,7297,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,262137,7298,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,262137,7298,ZN
[Zn++],SMILES,CACTVS,3.341,262137,7298,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,262137,7298,ZN
[Zn+2],SMILES,ACDLabs,10.04,262137,7298,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,262137,7298,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262137,7298,ZN
CC=O,SMILES,CACTVS,3.341,262161,7299,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,262161,7299,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,262161,7299,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262161,7299,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,262161,7299,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,262161,7299,ACE
O=CC,SMILES,ACDLabs,10.04,262161,7299,ACE
InChI=1/H3N/h1H3,InChI,InChI,1.02b,262162,7299,NH2
N,SMILES,ACDLabs,10.04,262162,7299,NH2
[NH2],SMILES,CACTVS,3.341,262162,7299,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,262162,7299,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,262162,7299,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262162,7299,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,262162,7299,NH2
CC=O,SMILES,CACTVS,3.341,262283,7306,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,262283,7306,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,262283,7306,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262283,7306,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,262283,7306,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,262283,7306,ACE
O=CC,SMILES,ACDLabs,10.04,262283,7306,ACE
HMVYYTRDXNKRBQ-UHFFFAOYSA-N,InChIKey,InChI,1.03,262318,7308,TZO
"InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)",InChI,InChI,1.03,262318,7308,TZO
O=C(O)c1ncsc1,SMILES,ACDLabs,12.01,262318,7308,TZO
OC(=O)c1cscn1,SMILES,CACTVS,3.370,262318,7308,TZO
OC(=O)c1cscn1,SMILES_CANONICAL,CACTVS,3.370,262318,7308,TZO
c1c(ncs1)C(=O)O,SMILES,OpenEye OEToolkits,1.7.2,262318,7308,TZO
c1c(ncs1)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.7.2,262318,7308,TZO
CC=C(C1=NC(CS1)C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,262319,7308,TZB
CC=C(N)C1=N[CH](CS1)C(O)=O,SMILES,CACTVS,3.341,262319,7308,TZB
C\C=C(/N)C1=N[C@H](CS1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262319,7308,TZB
C\C=C(\C1=N[C@H](CS1)C(=O)O)/N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262319,7308,TZB
FDEYZMSECWCRCN-DWFCDSDJSA-N,InChIKey,InChI,1.03,262319,7308,TZB
"InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1",InChI,InChI,1.03,262319,7308,TZB
O=C(O)C1N=C(SC1)C(\N)=C\C,SMILES,ACDLabs,10.04,262319,7308,TZB
CC(C(C)(CN)O)O,SMILES,OpenEye OEToolkits,1.5.0,262320,7308,TSI
CNLUNMTZBAHKFI-UHNVWZDZSA-N,InChIKey,InChI,1.03,262320,7308,TSI
C[C@@H](O)[C@@](C)(O)CN,SMILES_CANONICAL,CACTVS,3.341,262320,7308,TSI
C[C@H]([C@](C)(CN)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262320,7308,TSI
C[CH](O)[C](C)(O)CN,SMILES,CACTVS,3.341,262320,7308,TSI
"InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1",InChI,InChI,1.03,262320,7308,TSI
OC(C)C(O)(C)CN,SMILES,ACDLabs,10.04,262320,7308,TSI
CC(C(c1nccs1)N)O,SMILES,OpenEye OEToolkits,1.5.0,262321,7308,XAA
C[C@@H](O)[C@H](N)c1sccn1,SMILES_CANONICAL,CACTVS,3.341,262321,7308,XAA
C[C@H]([C@@H](c1nccs1)N)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262321,7308,XAA
C[CH](O)[CH](N)c1sccn1,SMILES,CACTVS,3.341,262321,7308,XAA
"InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1",InChI,InChI,1.03,262321,7308,XAA
OC(C(N)c1nccs1)C,SMILES,ACDLabs,10.04,262321,7308,XAA
QWDNYLFSFTUIKH-UHNVWZDZSA-N,InChIKey,InChI,1.03,262321,7308,XAA
CC(c1cc(nc2c1C=CCC2O)C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,262322,7308,QUA
C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262322,7308,QUA
C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262322,7308,QUA
C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O,SMILES,CACTVS,3.341,262322,7308,QUA
FCGZNXGKWUHBKD-WKEGUHRASA-N,InChIKey,InChI,1.03,262322,7308,QUA
"InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1",InChI,InChI,1.03,262322,7308,QUA
O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O,SMILES,ACDLabs,10.04,262322,7308,QUA
C=C(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,262323,7308,DHA
C=C(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262323,7308,DHA
"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",InChI,InChI,1.03,262323,7308,DHA
NC(=C)C(O)=O,SMILES,CACTVS,3.341,262323,7308,DHA
NC(=C)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262323,7308,DHA
O=C(O)C(=C)\N,SMILES,ACDLabs,10.04,262323,7308,DHA
UQBOJOOOTLPNST-UHFFFAOYSA-N,InChIKey,InChI,1.03,262323,7308,DHA
C1CC(CN=C1)N,SMILES,OpenEye OEToolkits,1.5.0,262324,7308,XBB
C1C[C@H](CN=C1)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262324,7308,XBB
"InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1",InChI,InChI,1.03,262324,7308,XBB
N1=CCCC(N)C1,SMILES,ACDLabs,10.04,262324,7308,XBB
N[CH]1CCC=NC1,SMILES,CACTVS,3.341,262324,7308,XBB
SEECZTVWJNGUEJ-RXMQYKEDSA-N,InChIKey,InChI,1.03,262324,7308,XBB
C=C(C(=O)N)N,SMILES,OpenEye OEToolkits,1.5.0,262325,7308,PYT
C=C(C(=O)N)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262325,7308,PYT
IUMRWGYGZHKZKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,262325,7308,PYT
"InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)",InChI,InChI,1.03,262325,7308,PYT
NC(=C)C(N)=O,SMILES,CACTVS,3.341,262325,7308,PYT
NC(=C)C(N)=O,SMILES_CANONICAL,CACTVS,3.341,262325,7308,PYT
O=C(C(=C)\N)N,SMILES,ACDLabs,10.04,262325,7308,PYT
CCCCCCCCCCCCCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,262342,7309,MYR
CCCCCCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262342,7309,MYR
CCCCCCCCCCCCCC(O)=O,SMILES,CACTVS,3.341,262342,7309,MYR
CCCCCCCCCCCCCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,262342,7309,MYR
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",InChI,InChI,1.03,262342,7309,MYR
O=C(O)CCCCCCCCCCCCC,SMILES,ACDLabs,10.04,262342,7309,MYR
TUNFSRHWOTWDNC-UHFFFAOYSA-N,InChIKey,InChI,1.03,262342,7309,MYR
InChI=1/H3N/h1H3,InChI,InChI,1.02b,262369,7311,NH2
N,SMILES,ACDLabs,10.04,262369,7311,NH2
[NH2],SMILES,CACTVS,3.341,262369,7311,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,262369,7311,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,262369,7311,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262369,7311,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,262369,7311,NH2
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,262581,7321,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,262581,7321,CA
[Ca++],SMILES,CACTVS,3.341,262581,7321,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,262581,7321,CA
[Ca+2],SMILES,ACDLabs,10.04,262581,7321,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,262581,7321,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262581,7321,CA
C1C(CNC1C(=O)O)O,SMILES,OpenEye OEToolkits,1.5.0,262753,7341,HYP
C1[C@H](CN[C@@H]1C(=O)O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262753,7341,HYP
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",InChI,InChI,1.03,262753,7341,HYP
O[C@H]1CN[C@@H](C1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,262753,7341,HYP
O[CH]1CN[CH](C1)C(O)=O,SMILES,CACTVS,3.341,262753,7341,HYP
O=C(O)C1NCC(O)C1,SMILES,ACDLabs,10.04,262753,7341,HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,InChI,1.03,262753,7341,HYP
InChI=1S/Zn/q+2,InChI,InChI,1.03,262769,7342,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,262769,7342,ZN
[Zn++],SMILES,CACTVS,3.341,262769,7342,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,262769,7342,ZN
[Zn+2],SMILES,ACDLabs,10.04,262769,7342,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,262769,7342,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262769,7342,ZN
InChI=1S/Zn/q+2,InChI,InChI,1.03,262835,7352,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,262835,7352,ZN
[Zn++],SMILES,CACTVS,3.341,262835,7352,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,262835,7352,ZN
[Zn+2],SMILES,ACDLabs,10.04,262835,7352,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,262835,7352,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262835,7352,ZN
InChI=1/H3N/h1H3,InChI,InChI,1.02b,262982,7361,NH2
N,SMILES,ACDLabs,10.04,262982,7361,NH2
[NH2],SMILES,CACTVS,3.341,262982,7361,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,262982,7361,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,262982,7361,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,262982,7361,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,262982,7361,NH2
[Cu+],SMILES,ACDLabs,10.04,263093,7370,CU1
[Cu+],SMILES,CACTVS,3.341,263093,7370,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,263093,7370,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,263093,7370,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263093,7370,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,263093,7370,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,263093,7370,CU1
[Cu+],SMILES,ACDLabs,10.04,263131,7375,CU1
[Cu+],SMILES,CACTVS,3.341,263131,7375,CU1
[Cu+],SMILES,OpenEye OEToolkits,1.5.0,263131,7375,CU1
[Cu+],SMILES_CANONICAL,CACTVS,3.341,263131,7375,CU1
[Cu+],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263131,7375,CU1
InChI=1S/Cu/q+1,InChI,InChI,1.03,263131,7375,CU1
VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,InChI,1.03,263131,7375,CU1
InChI=1S/Zn/q+2,InChI,InChI,1.03,263148,7376,ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N,InChIKey,InChI,1.03,263148,7376,ZN
[Zn++],SMILES,CACTVS,3.341,263148,7376,ZN
[Zn++],SMILES_CANONICAL,CACTVS,3.341,263148,7376,ZN
[Zn+2],SMILES,ACDLabs,10.04,263148,7376,ZN
[Zn+2],SMILES,OpenEye OEToolkits,1.5.0,263148,7376,ZN
[Zn+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263148,7376,ZN
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,263317,7390,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263317,7390,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,263317,7390,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,263317,7390,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,263317,7390,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,263317,7390,HEC
c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263887,7429,PTR
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,263317,7390,HEC
[Fe]1S[Fe]S1,SMILES,ACDLabs,10.04,263318,7390,FES
InChI=1S/2Fe.2S,InChI,InChI,1.03,263318,7390,FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N,InChIKey,InChI,1.03,263318,7390,FES
S1[Fe]S[Fe]1,SMILES,CACTVS,3.341,263318,7390,FES
S1[Fe]S[Fe]1,SMILES,OpenEye OEToolkits,1.5.0,263318,7390,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,CACTVS,3.341,263318,7390,FES
S1[Fe]S[Fe]1,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263318,7390,FES
[Cu+],SMILES,CACTVS,2.87,263445,7406,CU1
[Cu+],SMILES,OpenEye/OEToolkits,1.4.2,263445,7406,CU1
[Cu+],SMILES_CANONICAL,CACTVS,2.87,263445,7406,CU1
[Cu+],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,263445,7406,CU1
InChI=1/Cu/q+1,INCHI,InChi,1,263445,7406,CU1
[Cd++],SMILES_CANONICAL,CACTVS,2.87,263571,7414,CD
[Cd+2],SMILES,OpenEye/OEToolkits,1.4.2,263571,7414,CD
[Cd+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,263571,7414,CD
InChI=1/Cd/q+2,INCHI,InChi,1,263571,7414,CD
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,263636,7416,CA
[Ca++],SMILES,CACTVS,3.341,263636,7416,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,263636,7416,CA
[Ca+2],SMILES,ACDLabs,10.04,263636,7416,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,263636,7416,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263636,7416,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,263636,7416,CA
HKCRVXUAKWXBLE-UHFFFAOYSA-N,InChIKey,InChI,1.03,263637,7416,TB
InChI=1S/Tb/q+3,InChI,InChI,1.03,263637,7416,TB
[Tb+3],SMILES,ACDLabs,10.04,263637,7416,TB
[Tb+3],SMILES,CACTVS,3.341,263637,7416,TB
[Tb+3],SMILES,OpenEye OEToolkits,1.5.0,263637,7416,TB
[Tb+3],SMILES_CANONICAL,CACTVS,3.341,263637,7416,TB
[Tb+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263637,7416,TB
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,263659,7417,CA
[Ca++],SMILES,CACTVS,3.341,263659,7417,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,263659,7417,CA
[Ca+2],SMILES,ACDLabs,10.04,263659,7417,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,263659,7417,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263659,7417,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,263659,7417,CA
[DY+3],SMILES,OpenEye/OEToolkits,1.4.2,263660,7417,DY
[DY+3],SMILES_CANONICAL,CACTVS,2.87,263660,7417,DY
[DY+3],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,263660,7417,DY
InChI=1/DY/q+3,INCHI,InChi,1,263660,7417,DY
BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,InChI,1.03,263682,7418,CA
[Ca++],SMILES,CACTVS,3.341,263682,7418,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,263682,7418,CA
[Ca+2],SMILES,ACDLabs,10.04,263682,7418,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,263682,7418,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263682,7418,CA
InChI=1S/Ca/q+2,InChI,InChI,1.03,263682,7418,CA
InChI=1/TM/q+3,INCHI,InChi,1,263683,7418,TM
[TM+3],SMILES,OpenEye/OEToolkits,1.4.2,263683,7418,TM
[TM+3],SMILES_CANONICAL,CACTVS,2.87,263683,7418,TM
[TM+3],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,263683,7418,TM
InChI=1/Lu/q+3,InChI,InChI,1.01,263750,7422,LU
[Lu+3],SMILES,ACDLabs,10.04,263750,7422,LU
[Lu+3],SMILES,CACTVS,3.341,263750,7422,LU
[Lu+3],SMILES,OpenEye OEToolkits,1.5.0,263750,7422,LU
[Lu+3],SMILES_CANONICAL,CACTVS,3.341,263750,7422,LU
[Lu+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263750,7422,LU
[Ca++],SMILES,CACTVS,3.341,263769,7423,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,263769,7423,CA
[Ca+2],SMILES,ACDLabs,10.04,263769,7423,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,263769,7423,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263769,7423,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,263769,7423,CA
InChI=1/Yb/q+3,InChI,InChI,1.01,263770,7423,YB
[Yb+3],SMILES,ACDLabs,10.04,263770,7423,YB
[Yb+3],SMILES,CACTVS,3.341,263770,7423,YB
[Yb+3],SMILES,OpenEye OEToolkits,1.5.0,263770,7423,YB
[Yb+3],SMILES_CANONICAL,CACTVS,3.341,263770,7423,YB
[Yb+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263770,7423,YB
[Ca++],SMILES,CACTVS,3.341,263794,7424,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,263794,7424,CA
[Ca+2],SMILES,ACDLabs,10.04,263794,7424,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,263794,7424,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263794,7424,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,263794,7424,CA
InChI=1/Tb/q+3,InChI,InChI,1.01,263795,7424,TB
[Tb+3],SMILES,ACDLabs,10.04,263795,7424,TB
[Tb+3],SMILES,CACTVS,3.341,263795,7424,TB
[Tb+3],SMILES,OpenEye OEToolkits,1.5.0,263795,7424,TB
[Tb+3],SMILES_CANONICAL,CACTVS,3.341,263795,7424,TB
[Tb+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263795,7424,TB
[Ca++],SMILES,CACTVS,3.341,263819,7425,CA
[Ca++],SMILES_CANONICAL,CACTVS,3.341,263819,7425,CA
[Ca+2],SMILES,ACDLabs,10.04,263819,7425,CA
[Ca+2],SMILES,OpenEye OEToolkits,1.5.0,263819,7425,CA
[Ca+2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263819,7425,CA
InChI=1/Ca/q+2,InChI,InChI,1.01,263819,7425,CA
InChI=1/Tb/q+3,InChI,InChI,1.01,263820,7425,TM
[Tm+3],SMILES,ACDLabs,10.04,263820,7425,TM
[Tm+3],SMILES,CACTVS,3.341,263820,7425,TM
[Tm+3],SMILES,OpenEye OEToolkits,1.5.0,263820,7425,TM
[Tm+3],SMILES_CANONICAL,CACTVS,3.341,263820,7425,TM
[Tm+3],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,263820,7425,TM
c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O,SMILES,OpenEye OEToolkits,1.5.0,263887,7429,PTR
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,264268,813,AYA
"InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",InChI,InChI,1.01,263887,7429,PTR
N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,263887,7429,PTR
N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O,SMILES,CACTVS,3.341,263887,7429,PTR
O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O,SMILES,ACDLabs,10.04,263887,7429,PTR
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264052,758,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264052,758,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264052,758,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264052,758,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264052,758,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264052,758,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264052,758,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264067,759,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264067,759,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264067,759,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264067,759,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264067,759,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264067,759,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264067,759,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264095,760,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264095,760,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264095,760,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264095,760,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264095,760,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264095,760,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264095,760,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264110,761,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264110,761,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264110,761,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264110,761,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264110,761,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264110,761,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264110,761,HEC
InChI=1/H3N/h1H3,InChI,InChI,1.02b,264124,779,NH2
N,SMILES,ACDLabs,10.04,264124,779,NH2
[NH2],SMILES,CACTVS,3.341,264124,779,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,264124,779,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,264124,779,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264124,779,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,264124,779,NH2
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,264240,811,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264240,811,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264240,811,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264240,811,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,264240,811,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,264240,811,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,264240,811,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,264254,812,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264254,812,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264254,812,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264254,812,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,264254,812,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,264254,812,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,264254,812,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,264268,813,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264268,813,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264268,813,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264268,813,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,264268,813,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,264268,813,AYA
CC(C(=O)O)NC(=O)C,SMILES,OpenEye OEToolkits,1.5.0,264282,814,AYA
C[C@@H](C(=O)O)NC(=O)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264282,814,AYA
C[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264282,814,AYA
C[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264282,814,AYA
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,264282,814,AYA
KTHDTJVBEPMMGL-VKHMYHEASA-N,InChIKey,InChI,1.03,264282,814,AYA
O=C(NC(C(=O)O)C)C,SMILES,ACDLabs,10.04,264282,814,AYA
CC(=O)NC(CCSC)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264348,846,AME
CC(=O)N[C@@H](CCSC)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264348,846,AME
CSCC[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264348,846,AME
CSCC[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264348,846,AME
"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,264348,846,AME
O=C(NC(C(=O)O)CCSC)C,SMILES,ACDLabs,10.04,264348,846,AME
XUYPXLNMDZIRQH-LURJTMIESA-N,InChIKey,InChI,1.03,264348,846,AME
CC=O,SMILES,CACTVS,3.341,264388,86,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,264388,86,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,264388,86,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264388,86,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,264388,86,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,264388,86,ACE
O=CC,SMILES,ACDLabs,10.04,264388,86,ACE
"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",InChI,InChI,1.03,264389,86,AIB
FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,InChI,1.03,264389,86,AIB
O=C(O)C(N)(C)C,SMILES,ACDLabs,10.04,264389,86,AIB
CC(C)(N)C(O)=O,SMILES,CACTVS,3.341,264389,86,AIB
CC(C)(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,264389,86,AIB
CC(C)(N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264389,86,AIB
CC(C)(C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264389,86,AIB
"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",InChI,InChI,1.03,264390,86,PHL
STVVMTBJNDTZBF-VIFPVBQESA-N,InChIKey,InChI,1.03,264390,86,PHL
OCC(N)Cc1ccccc1,SMILES,ACDLabs,10.04,264390,86,PHL
N[CH](CO)Cc1ccccc1,SMILES,CACTVS,3.341,264390,86,PHL
c1ccc(cc1)CC(CO)N,SMILES,OpenEye OEToolkits,1.5.0,264390,86,PHL
N[C@H](CO)Cc1ccccc1,SMILES_CANONICAL,CACTVS,3.341,264390,86,PHL
c1ccc(cc1)C[C@@H](CO)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264390,86,PHL
CC(=O)NC(CCSC)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264403,862,AME
CC(=O)N[C@@H](CCSC)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264403,862,AME
CSCC[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264403,862,AME
CSCC[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264403,862,AME
"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,264403,862,AME
O=C(NC(C(=O)O)CCSC)C,SMILES,ACDLabs,10.04,264403,862,AME
XUYPXLNMDZIRQH-LURJTMIESA-N,InChIKey,InChI,1.03,264403,862,AME
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264417,87,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264417,87,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,264417,87,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,264417,87,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,264417,87,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,264417,87,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,264417,87,PCA
InChI=1/H3N/h1H3,InChI,InChI,1.02b,264418,87,NH2
N,SMILES,ACDLabs,10.04,264418,87,NH2
[NH2],SMILES,CACTVS,3.341,264418,87,NH2
[NH2],SMILES,OpenEye OEToolkits,1.5.0,264418,87,NH2
[NH2],SMILES_CANONICAL,CACTVS,3.341,264418,87,NH2
[NH2],SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264418,87,NH2
QGZKDVFQNNGYKY-UHFFFAOYAF,InChIKey,InChI,1.02b,264418,87,NH2
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264433,877,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264433,877,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264433,877,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264433,877,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264433,877,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264433,877,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264433,877,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,264434,877,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264434,877,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264434,877,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,264434,877,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,264434,877,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,264434,877,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,264434,877,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264449,878,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264449,878,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264449,878,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264449,878,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264449,878,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264449,878,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264449,878,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,264450,878,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264450,878,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264450,878,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,264450,878,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,264450,878,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,264450,878,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,264450,878,M3L
C1CC(=O)NC1C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264543,9,PCA
C1CC(=O)N[C@@H]1C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264543,9,PCA
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",InChI,InChI,1.03,264543,9,PCA
O=C(O)C1NC(=O)CC1,SMILES,ACDLabs,10.04,264543,9,PCA
OC(=O)[C@@H]1CCC(=O)N1,SMILES_CANONICAL,CACTVS,3.341,264543,9,PCA
OC(=O)[CH]1CCC(=O)N1,SMILES,CACTVS,3.341,264543,9,PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N,InChIKey,InChI,1.03,264543,9,PCA
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,264738,922,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264738,922,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264738,922,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,264738,922,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,264738,922,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,264738,922,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,264738,922,M3L
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264739,922,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264739,922,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264739,922,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264739,922,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264739,922,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264739,922,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264739,922,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264755,923,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264755,923,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264755,923,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264755,923,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264755,923,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264755,923,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264755,923,HEC
C[N+](C)(C)CCCCC(C(=O)O)N,SMILES,OpenEye OEToolkits,1.5.0,264756,923,M3L
C[N+](C)(C)CCCC[C@@H](C(=O)O)N,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264756,923,M3L
C[N+](C)(C)CCCC[C@H](N)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264756,923,M3L
C[N+](C)(C)CCCC[CH](N)C(O)=O,SMILES,CACTVS,3.341,264756,923,M3L
"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",InChI,InChI,1.03,264756,923,M3L
MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,InChI,1.03,264756,923,M3L
O=C(O)C(N)CCCC[N+](C)(C)C,SMILES,ACDLabs,10.04,264756,923,M3L
CC(=O)NC(CCSC)C(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264783,934,AME
CC(=O)N[C@@H](CCSC)C(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264783,934,AME
CSCC[C@H](NC(C)=O)C(O)=O,SMILES_CANONICAL,CACTVS,3.341,264783,934,AME
CSCC[CH](NC(C)=O)C(O)=O,SMILES,CACTVS,3.341,264783,934,AME
"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",InChI,InChI,1.03,264783,934,AME
O=C(NC(C(=O)O)CCSC)C,SMILES,ACDLabs,10.04,264783,934,AME
XUYPXLNMDZIRQH-LURJTMIESA-N,InChIKey,InChI,1.03,264783,934,AME
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264863,944,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264863,944,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,264863,944,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,264863,944,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,264863,944,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,264863,944,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,264863,944,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264864,944,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264864,944,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264864,944,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264864,944,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264864,944,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264864,944,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264864,944,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264892,946,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264892,946,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,264892,946,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,264892,946,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,264892,946,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,264892,946,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,264892,946,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264893,946,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264893,946,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264893,946,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264893,946,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264893,946,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264893,946,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264893,946,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264908,947,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264908,947,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,264908,947,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,264908,947,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,264908,947,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,264908,947,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,264908,947,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264909,947,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264909,947,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264909,947,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264909,947,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264909,947,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264909,947,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264909,947,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264924,948,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264924,948,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,264924,948,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,264924,948,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,264924,948,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,264924,948,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,264924,948,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264925,948,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264925,948,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264925,948,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264925,948,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264925,948,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264925,948,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264925,948,HEC
CC(=O)NCC(=O)O,SMILES,OpenEye OEToolkits,1.5.0,264940,949,AAC
CC(=O)NCC(=O)O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264940,949,AAC
CC(=O)NCC(O)=O,SMILES,CACTVS,3.341,264940,949,AAC
CC(=O)NCC(O)=O,SMILES_CANONICAL,CACTVS,3.341,264940,949,AAC
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",InChI,InChI,1.03,264940,949,AAC
O=C(NCC(=O)O)C,SMILES,ACDLabs,10.04,264940,949,AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N,InChIKey,InChI,1.03,264940,949,AAC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,264941,949,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,264941,949,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,264941,949,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,264941,949,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,264941,949,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,264941,949,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,264941,949,HEC
[Ca++],SMILES_CANONICAL,CACTVS,2.87,264970,9500,CA
[Ca+2],SMILES,OpenEye/OEToolkits,1.4.2,264970,9500,CA
[Ca+2],SMILES_CANONICAL,OpenEye/OEToolkits,1.4.2,264970,9500,CA
InChI=1/Ca/q+2,INCHI,InChi,1,264970,9500,CA
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,265132,968,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,265132,968,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,265132,968,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,265132,968,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,265132,968,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,265132,968,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,265132,968,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,265147,969,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,265147,969,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,265147,969,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,265147,969,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,265147,969,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,265147,969,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,265147,969,HEC
CC=O,SMILES,CACTVS,3.341,265161,97,ACE
CC=O,SMILES,OpenEye OEToolkits,1.5.0,265161,97,ACE
CC=O,SMILES_CANONICAL,CACTVS,3.341,265161,97,ACE
CC=O,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,265161,97,ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N,InChIKey,InChI,1.03,265161,97,ACE
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",InChI,InChI,1.03,265161,97,ACE
O=CC,SMILES,ACDLabs,10.04,265161,97,ACE
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,265176,970,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,265176,970,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,265176,970,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,265176,970,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,265176,970,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,265176,970,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,265176,970,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES,OpenEye OEToolkits,1.5.0,265192,971,HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C,SMILES_CANONICAL,OpenEye OEToolkits,1.5.0,265192,971,HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES,CACTVS,3.341,265192,971,HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C,SMILES_CANONICAL,CACTVS,3.341,265192,971,HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N,InChIKey,InChI,1.03,265192,971,HEC
"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;",InChI,InChI,1.03,265192,971,HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C,SMILES,ACDLabs,10.04,265192,971,HEC