Mrv0541 02231216592D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <DATABASE_ID>
DB03498

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]P([O-])(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2

> <INCHI_KEY>
MJZCELCYTRONIX-UHFFFAOYSA-L

> <FORMULA>
CH3O3PS

> <MOLECULAR_WEIGHT>
126.071

> <EXACT_MASS>
125.954051164

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1278577607658455

> <JCHEM_AVERAGE_POLARIZABILITY>
9.139763707189193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfanylmethyl)phosphonate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.7444176406666665

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.132516695707592

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6391736266635764

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
22.474

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03498

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercaptomethyl Phosphonate

$$$$