6581
  -OEChem-10051719583D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.5601   -0.8029   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.2846    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.5993    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    0.0687    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.0489   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -1.6853    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5054   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.1318   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.3460   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <INCHI_KEY>
NIXOWILDQLNWCW-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9966709848255976

> <JCHEM_AVERAGE_POLARIZABILITY>
6.377670052918473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523763959548061

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$