100714
  -OEChem-10051719523D

 13 12  0     0  0  0  0  0  0999 V2000
    2.4016    0.2788    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -1.3513    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.3224   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    0.4822   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.8192   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    0.4806    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.2941   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.0929    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.5394    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    2.2765    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.3916    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.2246    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.7194    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
JINBYESILADKFW-UHFFFAOYSA-N

> <FORMULA>
C3H5NO4

> <MOLECULAR_WEIGHT>
119.0761

> <EXACT_MASS>
119.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0307319071329388

> <JCHEM_AVERAGE_POLARIZABILITY>
9.479371515615009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopropanedioic acid

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-3.4290208572044985

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6755223055219526

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4516216712024492

> <JCHEM_PKA_STRONGEST_BASIC>
8.495965759301432

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
21.983500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$