763
  -OEChem-01250809522D

 15 14  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQBCAJAAgAoAACQLAAAAAEAAAAAAACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-guanidinoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-guanidinoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-(diaminomethylideneamino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diaminomethylideneamino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-guanidinoacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h7H,4-5H2

> <PUBCHEM_CACTVS_XLOGP>
-1.8

> <PUBCHEM_EXACT_MASS>
117.053826

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
117.10658

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)N=C(N)N

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.053826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
132058

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
227847

> <PUBCHEM_SUBSTANCE_COMMENT>
Development Therapeutics Program NCI/NIH

> <PUBCHEM_SUBSTANCE_SYNONYM>
NSC227847

> <PUBCHEM_XREF_EXT_ID>
NSC227847

> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=227847

> <PUBCHEM_CID_ASSOCIATIONS>
763  1

$$$$