Mrv1572004191601202D          

 27 28  0  0  0  0            999 V2000
    1.6204   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12231

> <DATABASE_NAME>
drugbank

> <SMILES>
COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

> <INCHI_KEY>
WWJZWCUNLNYYAU-UHFFFAOYSA-N

> <FORMULA>
C16H20O6P2S3

> <MOLECULAR_WEIGHT>
466.46

> <EXACT_MASS>
465.989725882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80063153094057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-4-[(4-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}phenyl)sulfanyl]phenyl O,O-dimethyl phosphorothioate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.538716404333334

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
118.36070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12231

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Temefos

> <SYNONYMS>
Diphos; Temefos

$$$$