17173
  -OEChem-10051721073D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.8088    2.3142    1.2992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    1.0249   -0.1730 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    0.1594    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -0.1177   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.8161   -1.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.8160   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.9683    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.4834    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.9292   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -1.5615   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -0.3285   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.5230    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.3689    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -2.2404   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -0.7443    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.9605    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -2.6002    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -1.3825   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -2.5301   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.8201    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07674

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$