Mrv1902 03061917222D          

 31 34  0  0  0  0            999 V2000
    2.5006   -3.5062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05490

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C(Cl)=C1)S(=O)(=O)NC1=CC(Cl)=C(OC2=CN=C3C=CC=CC3=C2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H

> <INCHI_KEY>
NMRWDFUZLLQSBN-UHFFFAOYSA-N

> <FORMULA>
C21H12Cl4N2O3S

> <MOLECULAR_WEIGHT>
514.209

> <EXACT_MASS>
511.932273778

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90574605176605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.535031643666667

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.114317319089268

> <JCHEM_PKA_STRONGEST_BASIC>
3.7461869013869813

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
122.2715

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphemanil methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05490

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AMG-131

$$$$