200814
  -OEChem-02210611382D

 25 23  0     1  0  0  0  0  0999 V2000
    6.5380    2.5185    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
200814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEATFKAgACIIEwAgCQACQAAAIAAAACBAAAACAgQAAAAIAAAAAIBAEAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-amino-3-carboxy-propyl)-dimethyl-sulfonium iodide

> <PUBCHEM_IUPAC_CAS_NAME>
(3-amino-3-carboxy-propyl)-dimethyl-sulfonium iodide

> <PUBCHEM_IUPAC_NAME>
(3-amino-3-carboxy-propyl)-dimethyl-sulfanium iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-amino-3-carboxy-propyl)-dimethyl-sulfanium iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-amino-3-carboxy-propyl)-dimethyl-sulfonium iodide

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/fC6H14NO2S.I/h8H;1h/q+1;-1

> <PUBCHEM_OPENEYE_MF>
C6H14INO2S

> <PUBCHEM_OPENEYE_MW>
291.151

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[S+](C)CCC(C(=O)O)N.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[S+](C)CCC(C(=O)O)N.[I-]

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
3886671

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
034236061

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide
34236-06-1
EINECS 251-893-0

> <PUBCHEM_GENERIC_REGISTRY_NAME>
34236-06-1

> <PUBCHEM_XREF_EXT_ID>
034236061

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=034236061

> <PUBCHEM_CID_ASSOCIATIONS>
200814  1
458  2

> <PUBCHEM_BONDANNOTATIONS>
7  8  3

$$$$