1005
  -OEChem-10051719423D

 15 14  0     0  0  0  0  0  0999 V2000
    1.7849   -0.0705   -0.0813 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.5324   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.4796    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.5617    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8099   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -1.5730   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.4469    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.3683   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2223   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.6910    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.1580    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.3802    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.0163   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    1.4887    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -1.9503   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

> <INCHI_KEY>
DTBNBXWJWCWCIK-UHFFFAOYSA-N

> <FORMULA>
C3H5O6P

> <MOLECULAR_WEIGHT>
168.042

> <EXACT_MASS>
167.982374404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7841779769063253

> <JCHEM_AVERAGE_POLARIZABILITY>
11.570833644416727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phosphonooxy)prop-2-enoic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-0.6395755343333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3611910997218613

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7587995977688062

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.131700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$