Mrv1652310211602032D          

 36 40  0  0  0  0            999 V2000
    3.7898   -4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -3.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -2.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502    2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12756

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)C1=CC=CC(=C1)C1=CC(C(=O)NC2CCN(C)CC2)=C(C)C2=C1C1=C(N2)N=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)

> <INCHI_KEY>
WKDACQVEJIVHMZ-UHFFFAOYSA-N

> <FORMULA>
C28H32N4O3S

> <MOLECULAR_WEIGHT>
504.65

> <EXACT_MASS>
504.21951208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.37880200349271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3-(ethanesulfonyl)phenyl]-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.365171659666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.652355306549499

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.719836080793222

> <JCHEM_PKA_STRONGEST_BASIC>
8.541752383387262

> <JCHEM_POLAR_SURFACE_AREA>
95.16

> <JCHEM_REFRACTIVITY>
144.58189999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(ethanesulfonyl)phenyl]-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12756

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAK-901

$$$$