Mrv0541 09061307382D          

 35 38  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
    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
    5.0992   -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
    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
    5.0992    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01253

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O5S/c1-16-6-4-5-7-25(16)35(32,33)29-26(31)19-9-8-18(24(13-19)34-3)12-20-15-27-23-11-10-21(14-22(20)23)28-17(2)30/h4-11,13-15,27H,12H2,1-3H3,(H,28,30)(H,29,31)

> <INCHI_KEY>
TVYYLXWJXOTTDN-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O5S

> <MOLECULAR_WEIGHT>
491.559

> <EXACT_MASS>
491.151491615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9980749427006564

> <JCHEM_AVERAGE_POLARIZABILITY>
51.433921495738474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(5-acetamido-1H-indol-3-yl)methyl]-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.206075840666667

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.115124766759525

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285297863600961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.261511572641866

> <JCHEM_POLAR_SURFACE_AREA>
117.36000000000001

> <JCHEM_REFRACTIVITY>
135.6434

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01253

> <NAME>
Zafirlukast metabolite M3

$$$$