Mrv0541 09061307392D          

 40 44  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
    4.3846   -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
   12.0597    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    1.5330    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
    2.2020   -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
    4.3846   -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
    8.5048   -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
    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
   10.1504    1.1928    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    2.2136    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 33  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 27  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 32  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 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01254

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CC2=CNC3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34)

> <INCHI_KEY>
FJVVJMGKCIJNGX-UHFFFAOYSA-N

> <FORMULA>
C30H31N3O6S

> <MOLECULAR_WEIGHT>
561.649

> <EXACT_MASS>
561.193356429

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9980760236076003

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88121433131067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.180068843333334

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.933518409150851

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285297749439352

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0809581915394908

> <JCHEM_POLAR_SURFACE_AREA>
126.59

> <JCHEM_REFRACTIVITY>
153.68019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01254

> <NAME>
Zafirlukast metabolite M8

$$$$