3346
  -OEChem-10051722123D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.5140    0.2085    0.2200 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.2361   -2.2201 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.0049   -0.2929 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.8237    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.8030    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.3518    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.9819    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.5737    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.0659    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    0.7273    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.6227    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.3683    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.3943   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.8252   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.1828   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.3605    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.5548    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.6380    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -2.2017    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    3.0808   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.4829   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.7415    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -0.5550   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -0.6640   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.8845   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -2.5431    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -2.3351   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7463    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    3.0246    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    2.9427   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    1.9170    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COP(=S)(OC)OC1=CC=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

> <INCHI_KEY>
PNVJTZOFSHSLTO-UHFFFAOYSA-N

> <FORMULA>
C10H15O3PS2

> <MOLECULAR_WEIGHT>
278.328

> <EXACT_MASS>
278.020022238

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.221358266557033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-3-methyl-4-(methylsulfanyl)phenyl phosphorothioate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.8032449059999998

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
73.66740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$