549
  Mrv0541 02231214462D          

 41 45  0  0  0  0            999 V2000
   12.5724    1.7033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023    2.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651    1.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5088    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3796    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7380    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6743    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9942    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00549

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

> <INCHI_KEY>
InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.06178485664529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
575.209006493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H33N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentyl N-{3-[(2-methoxy-4-{[(2-methylbenzene)sulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
6.403744909

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MASS>
575.675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.933285317986634

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2852968683587545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0817440806037872

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
158.57689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00549

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zafirlukast

> <SYNONYMS>
ICI-204,219

> <BRANDS>
Accolate

$$$$