12901
  -OEChem-10051722123D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.8126    0.0369   -0.9057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -0.1712   -1.7588 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.0113   -0.3478 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.3378    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.2902    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    1.2841    0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.1747    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -0.0314    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -0.6873   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.6981    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.1641    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.1271    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.0560    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -1.3965   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.4476   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.6580   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    0.7504   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    2.5959    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -2.5420    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.9842    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.7987    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -2.4789   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    2.5299   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -1.1745   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.2994   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    3.3033    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.8177   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.7070   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -2.6822   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.9155    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -3.1077    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

> <INCHI_KEY>
LMNZTLDVJIUSHT-UHFFFAOYSA-N

> <FORMULA>
C11H12NO4PS2

> <MOLECULAR_WEIGHT>
317.31

> <EXACT_MASS>
316.994537216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.051931087561076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.1492087206666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.105988523377711

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
79.7718

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
percolate

> <JCHEM_VEBER_RULE>
0

$$$$