490
  -OEChem-10051720103D

 12 11  0     0  0  0  0  0  0999 V2000
   -0.8286    0.1117   -0.0668 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.5061    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.7811   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    1.2432   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.6059    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -1.1137   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.5723   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.5509   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -1.9151    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.3124   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.1937    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.3374   -0.0689 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  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5  7  2  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
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

> <INCHI_KEY>
YEMKIGUKNDOZEG-UHFFFAOYSA-N

> <FORMULA>
C2H5O4P

> <MOLECULAR_WEIGHT>
124.0325

> <EXACT_MASS>
123.99254516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1141124616634157

> <JCHEM_AVERAGE_POLARIZABILITY>
8.748391812249181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-oxoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.8696854596666668

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191054551722203

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6883643188825028

> <JCHEM_PKA_STRONGEST_BASIC>
-7.255448610798288

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
22.7086

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$