964
  -OEChem-10051720053D

 11 10  0     0  0  0  0  0  0999 V2000
   -2.6044    0.1314   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.4818   -0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.7972   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    1.4192   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.7662    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.2714    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    0.2337    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    1.3979    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.3769   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.3383    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.5044   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

> <INCHI_KEY>
HHDDCCUIIUWNGJ-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999631045463667

> <JCHEM_AVERAGE_POLARIZABILITY>
8.16699861049387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-oxopropanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.7513740926666667

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.009436800579357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.56813871486875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3936911204379876

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$