IQB
  Mrv0541 02241213472D          

 27 29  0  0  0  0            999 V2000
   -2.5802   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.0228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -1.2603    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 21 27  1  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07995

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

> <INCHI_KEY>
InChIKey=ZKZXNDJNWUTGDK-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.911878863253776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
445.045960236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20BrN3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.228462418916551

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
446.361

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041068306389665

> <JCHEM_PKA_STRONGEST_BASIC>
8.0958727028518

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
112.68430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE

$$$$