3039
  -OEChem-10051722113D

 18 17  0     0  0  0  0  0  0999 V2000
   -3.9199    0.6286    0.5887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -1.4620   -1.0757 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.1931    0.4786 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -0.6891   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.6729   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.3108   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    0.1229    1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -2.0900   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.8167   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    0.2581    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.1404    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -2.5177   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.5351   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -2.3052    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    1.5258   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.2169   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    2.8680   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.0790    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11397

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COP(=O)(OC)OC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

> <INCHI_KEY>
OEBRKCOSUFCWJD-UHFFFAOYSA-N

> <FORMULA>
C4H7Cl2O4P

> <MOLECULAR_WEIGHT>
220.976

> <EXACT_MASS>
219.945900638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.816328319267207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroethenyl dimethyl phosphate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3727811316666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.144481421283782

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
52.1906

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$