19395
  -OEChem-12231912073D

 37 36  0     0  0  0  0  0  0999 V2000
    1.5267   -2.5054   -2.1322 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.5058   -2.1317 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -1.2039   -0.8381 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    1.2042   -0.8379 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0002   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.4022    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -1.7653    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    0.4021    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.7653    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.2502   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -2.6317    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -0.2501   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    2.6314    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.9140    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -3.0017    2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -0.9143    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.0015    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.4792   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.9966   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -3.5329    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -2.1254    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    0.4794   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.9964   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    3.5326    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    2.1250    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.6407    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.1735    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.4274   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.1045    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -3.5011    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -3.6662    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.6411    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.1741    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -1.4276   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.1042    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    3.5011    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    3.6658    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3

> <INCHI_KEY>
XIUROWKZWPIAIB-UHFFFAOYSA-N

> <FORMULA>
C8H20O5P2S2

> <MOLECULAR_WEIGHT>
322.31

> <EXACT_MASS>
322.022740088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.344192547111994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[diethoxy(sulfanylidene)-lambda5-phosphanyl]oxy}phosphonothioate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.276911576333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
78.43020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$