Mrv1652301121721412D          

 36 39  0  0  0  0            999 V2000
    3.0886   -3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -3.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -3.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.7540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    4.4808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -3.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -3.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -4.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    0.0000    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002063

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCNC1(CCN(CC1)C1=C2N=C(N(C2=NC=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25Cl2N7O.ClH/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27;/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35);1H

> <INCHI_KEY>
KPYUQCJBZGQHPL-UHFFFAOYSA-N

> <FORMULA>
C25H26Cl3N7O

> <MOLECULAR_WEIGHT>
546.88

> <EXACT_MASS>
545.1264416

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.30614993985752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide hydrochloride

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.4202051870000005

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.885700279704473

> <JCHEM_PKA_STRONGEST_BASIC>
8.969794337426297

> <JCHEM_POLAR_SURFACE_AREA>
101.96

> <JCHEM_REFRACTIVITY>
158.88389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
otenabant hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002063

> <NAME>
Otenabant hydrochloride

> <DRUG_DRUGBANK_ID>
DB11745

> <DRUG_NAME>
Otenabant

> <CAS_NUMBER>
686347-12-6

> <UNII>
X2166Z319O

$$$$