5288817
  -OEChem-10051720173D

  9  8  0     0  0  0  0  0  0999 V2000
   -2.3493    0.0652    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    0.0907   -0.0001 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9327    0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4581    0.8910    1.2899 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4570    0.8883   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -1.0025    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -1.6336   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.6298    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    0.6683   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   3  -1   4  -1
M  END
> <DATABASE_ID>
DB03498

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$