Mrv0541 02231219092D          

  9  8  0  0  0  0            999 V2000
    0.3081    0.3766    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.2088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07674

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(O)(=S)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)

> <INCHI_KEY>
PKUWKAXTAVNIJR-UHFFFAOYSA-N

> <FORMULA>
C4H11O3PS

> <MOLECULAR_WEIGHT>
170.167

> <EXACT_MASS>
170.01665142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999271993150843

> <JCHEM_AVERAGE_POLARIZABILITY>
15.971204640576335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethoxy(hydroxy)-lambda5-phosphanethione

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3393031163333333

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.862167083302326

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
41.1046

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O,O-DIETHYL HYDROGEN THIOPHOSPHATE

$$$$