74190
  -OEChem-02262023093D

 14 13  0     0  0  0  0  0  0999 V2000
    0.9798   -0.0986    0.0062 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -0.5910    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    0.9524    1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    0.8506   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -1.2012    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.3895   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.3018    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.0450    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    0.9922   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.4277   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.9717   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.9194    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    1.3414    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    1.2079   -1.5866 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  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  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
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
ZJXZSIYSNXKHEA-UHFFFAOYSA-N

> <FORMULA>
C2H7O4P

> <MOLECULAR_WEIGHT>
126.0483

> <EXACT_MASS>
126.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7485121916594033

> <JCHEM_AVERAGE_POLARIZABILITY>
9.8163900416857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyphosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2853351453333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8273333510288055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8043155661586592

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfone

> <JCHEM_VEBER_RULE>
0

$$$$