Mrv1909 02092016382D          

 27 29  0  0  0  0            999 V2000
    2.8476    0.8511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    0.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -2.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    2.0068    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  2  0  0  0  0
  9  3  2  0  0  0  0
 10 23  1  0  0  0  0
 11  8  1  0  0  0  0
 12 19  1  0  0  0  0
 13  6  1  0  0  0  0
 14 26  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 18  2  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 13  1  0  0  0  0
 27  9  1  0  0  0  0
 24 27  2  0  0  0  0
  7 25  1  0  0  0  0
 20 12  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>
ZKZXNDJNWUTGDK-NSCUHMNNSA-N

> <FORMULA>
C20H20BrN3O2S

> <MOLECULAR_WEIGHT>
446.361

> <EXACT_MASS>
445.045960236

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.925108444454182

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91187886325258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
H-89

> <SYNONYMS>
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide

$$$$