367584
  -OEChem-10051720323D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.7482    2.7374   -0.3945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    1.1004    0.8159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.0739    0.1295 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.1088   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -1.3472    0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    1.2772    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -1.7327   -1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -1.9166    0.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.0321   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.0405   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -1.2995   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    1.1433   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.8796   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.8713   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.0931   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.5657    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -2.6159   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04317

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)

> <INCHI_KEY>
IBGSKYLUHGAGLB-UHFFFAOYSA-N

> <FORMULA>
C4H5Cl2O5P

> <MOLECULAR_WEIGHT>
234.959

> <EXACT_MASS>
233.925165196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1038555578297014

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73058233399685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.20893859633333323

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.182206541509301

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7074533937152434

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
52.863299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$