763
  -OEChem-05302104122D

 15 14  0     0  0  0  0  0  0999 V2000
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    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_CID>
763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <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-(diaminomethylideneamino)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diaminomethylideneamino)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(diaminomethylideneamino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(azanyl)methylideneamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-guanidinoacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
BPMFZUMJYQTVII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
117.053826475

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
117.11

> <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>
117.053826475

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
