439811
  -OEChem-10051719573D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.9313    0.0333    0.0809 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.6211   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    1.3208   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.8881    1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.4462   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.7189   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.4835    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.7747    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.2339    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.2958   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.3579    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.4453   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.1209   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.1919    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -0.4101   -0.0359 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  2  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02522

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
CHDDAVCOAOFSLD-UHFFFAOYSA-N

> <FORMULA>
C3H5O6P

> <MOLECULAR_WEIGHT>
168.042

> <EXACT_MASS>
167.982374404

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1137618975339834

> <JCHEM_AVERAGE_POLARIZABILITY>
11.909017771364867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-phosphonopropanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-1.3069837489999996

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.028580752594301

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6432287689882894

> <JCHEM_PKA_STRONGEST_BASIC>
-9.966621278519415

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
28.979999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$