763
  -OEChem-11261916483D

 15 14  0     0  0  0  0  0  0999 V2000
    2.8450    0.8519    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -1.2806   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -0.4236   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.9325    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    1.2748    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    0.6071   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.0223    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.0749   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.2342    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.2137   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.9302    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.6357    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    1.4754    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.0717   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.4362    0.0200 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
> <DATABASE_ID>
DB02751

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPMFZUMJYQTVII-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(N)=NCC(O)=O

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

> <INCHI_KEY>
BPMFZUMJYQTVII-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O2

> <MOLECULAR_WEIGHT>
117.1066

> <EXACT_MASS>
117.053826483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.574509629381675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethylidene)amino]acetic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.1801836382121538

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2489504021985325

> <JCHEM_PKA_STRONGEST_BASIC>
11.777680548302877

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
26.425200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$