TMJ
  Mrv0541 02241214132D          

 21 23  0  0  0  0            999 V2000
    1.8201   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    0.1760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    1.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    1.4135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08631

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(NS(=O)(=O)C2=CC=C3CCNCC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2

> <INCHI_KEY>
UVSIFVBCHJEYJP-UHFFFAOYSA-N

> <FORMULA>
C15H15ClN2O2S

> <MOLECULAR_WEIGHT>
322.81

> <EXACT_MASS>
322.054276131

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8064975749584018

> <JCHEM_AVERAGE_POLARIZABILITY>
31.655824249104658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9252863072377109

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6937988158574315

> <JCHEM_PKA_STRONGEST_BASIC>
8.587949676440171

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
84.2526

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

$$$$