8293
  -OEChem-10051722113D

 29 29  0     0  0  0  0  0  0999 V2000
   -4.0356   -0.1887    0.1822 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.4268    2.1588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.1149    0.2348 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7720   -0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.6843   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -1.4226   -0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -1.4439    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    1.0285    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -0.4081   -1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    0.0964    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.5492   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.9760    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.3959   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -0.7488   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.6229   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    2.0464    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -2.4658   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -1.9968    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    2.2451   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -1.6074   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.6362   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -1.3560   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.3341   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    2.4052   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    2.1499    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.6464   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -3.0943   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -3.0760    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -2.0552   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11392

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

> <INCHI_KEY>
BSBSDQUZDZXGFN-UHFFFAOYSA-N

> <FORMULA>
C8H12NO5PS2

> <MOLECULAR_WEIGHT>
297.28

> <EXACT_MASS>
296.989451836

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.088867116728984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-4-sulfamoylphenyl phosphorothioate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.2676371480000004

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27380911039557

> <JCHEM_POLAR_SURFACE_AREA>
87.85000000000001

> <JCHEM_REFRACTIVITY>
68.02520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proban

> <JCHEM_VEBER_RULE>
0

$$$$