64783
  -OEChem-08311818453D

 16 17  0     0  0  0  0  0  0999 V2000
   -1.0952   -3.0883    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    0.9730   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    1.5942    1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    1.5937   -1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -0.6193    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.6520   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -0.7189   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.3957   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.2489   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    1.0434    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.3495    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    2.6329    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -2.3177   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    1.7179    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -0.7287    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H

> <INCHI_KEY>
VBEJRJPHNPIURV-UHFFFAOYSA-N

> <FORMULA>
C7H4ClNO2S

> <MOLECULAR_WEIGHT>
201.62

> <EXACT_MASS>
200.9651272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
17.355511220132833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-1lambda6,2-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.349643963

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4925429477355867

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
46.2877

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-1lambda6,2-benzothiazole-1,1-dione

> <JCHEM_VEBER_RULE>
0

$$$$