5392
  -OEChem-10051722423D

 47 48  0     0  0  0  0  0  0999 V2000
    0.0031    3.7004   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -2.7852   -0.2579 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.7837    0.2597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.5528    0.1176 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -1.5531   -0.1173 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -0.0636   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -0.0686    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -1.2229    1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1404   -2.0166   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -2.0180    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.2249   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.5675   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    2.5696    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.7993   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.7999    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    2.5925   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    2.5943    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    1.6583    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    1.6600   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.7084   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.7095    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    0.7743    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.7752   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -2.2170    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051   -2.0899   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -2.0912    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.2217   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.2934   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    3.2955    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.6260    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    1.6277   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.7317   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.7323    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    0.0888    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.0893   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -1.8486    3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778   -3.1367    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -2.4170    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -1.1162   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -2.8413   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4495   -2.3793   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -1.1161    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -2.8383    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -2.3867    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -2.4305   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -3.1368   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -1.8512   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
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 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$