10052040
  -OEChem-10051722333D

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    2.4444    0.9054   -0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787   -1.3633   -0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -0.4267    2.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    2.9123   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6338    0.6089   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -1.0172    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8681    0.3861    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1381   -1.8005   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4590    1.2092   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2232    2.1529   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    2.3519   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9029   -0.5637    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNAZAADNBYXMIV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
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/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)

> <INCHI_KEY>
UNAZAADNBYXMIV-UHFFFAOYSA-N

> <FORMULA>
C25H25Cl2N7O

> <MOLECULAR_WEIGHT>
510.42

> <EXACT_MASS>
509.1497639

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
53.19946313034772

> <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

> <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

> <JCHEM_VEBER_RULE>
0

$$$$