3396559
  -OEChem-12161915403D

  8  7  0     1  0  0  0  0  0999 V2000
    0.1398    0.0004    0.3819 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.7289   -1.3061   -0.1427 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7221    1.3097   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -0.0039   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.0003    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.8816    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -0.0041   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.8921    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB02825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CP([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1

> <INCHI_KEY>
BCDIWLCKOCHCIH-UHFFFAOYSA-M

> <FORMULA>
CH4O2P

> <MOLECULAR_WEIGHT>
79.015

> <EXACT_MASS>
78.994890884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004837420517647618

> <JCHEM_AVERAGE_POLARIZABILITY>
5.835175978251829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylphosphinate

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.1868999999999998

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3132801948218016

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
14.8315

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid ester group

> <JCHEM_VEBER_RULE>
0

$$$$