5853
  -OEChem-10051722133D

 20 19  0     1  0  0  0  0  0999 V2000
    3.2288    0.6477    0.9240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -1.6782    1.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.7081   -1.4454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.0717   -0.4660 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    1.1667   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -1.1894    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    1.8868   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.2745   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.6963    0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8189   -0.1963    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    1.5051    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.9277    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.0059    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.6160   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    1.9931    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    2.2036    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.6181    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -2.4171   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.2686    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -2.6899    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3

> <INCHI_KEY>
NFACJZMKEDPNKN-UHFFFAOYSA-N

> <FORMULA>
C4H8Cl3O4P

> <MOLECULAR_WEIGHT>
257.437

> <EXACT_MASS>
255.922578377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007611226664334868

> <JCHEM_AVERAGE_POLARIZABILITY>
19.330678793601905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.1382621260000003

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.118214666564326

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934092904844763

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
47.5918

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$