Mrv1718012301812592D          

 41 45  0  0  0  0            999 V2000
    0.4651   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    2.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    1.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -2.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -3.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    2.4955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    3.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 27  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
 25  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  4  1  0  0  0  0
  6 23  1  0  0  0  0
  9  7  1  0  0  0  0
  8  7  2  0  0  0  0
 37  8  1  0  0  0  0
 39  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 37  2  0  0  0  0
 12 20  1  0  0  0  0
 13 12  1  0  0  0  0
 19 12  2  0  0  0  0
 13 21  1  0  0  0  0
 17 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 24 14  1  0  0  0  0
 17 15  1  0  0  0  0
 16 21  2  0  0  0  0
 22 16  1  0  0  0  0
 18 22  1  0  0  0  0
 20 39  1  0  0  0  0
 24 23  1  0  0  0  0
 34 23  2  0  0  0  0
 34 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 35 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 36 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00549

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1CC1=CN(C)C2=C1C=C(NC(=O)OC1CCCC1)C=C2)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>
YEEZWCHGZNKEEK-UHFFFAOYSA-N

> <FORMULA>
C31H33N3O6S

> <MOLECULAR_WEIGHT>
575.675

> <EXACT_MASS>
575.209006493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.99830236550597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
6.403744909

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.933284050302138

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285296868185369

> <JCHEM_PKA_STRONGEST_BASIC>
-1.081766080014905

> <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>
zafirlukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00549

> <SECONDARY_ACCESSION_NUMBERS>
APRD00377

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zafirlukast

> <SYNONYMS>
4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide; cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate; Zafirlukast

> <PRODUCTS>
Accolate; Accolate Tab 20 mg; Zafirlukast

$$$$