Mrv1909 05201914322D          

 34 38  0  0  0  0            999 V2000
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   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0230   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9702    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14876

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC(=CC=C1N1N=C(C(C)C)C2=C1N=CC=C2N1C=NC(=C1)C1=CN(C)N=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)

> <INCHI_KEY>
NVVPMZUGELHVMH-UHFFFAOYSA-N

> <FORMULA>
C25H26N8O

> <MOLECULAR_WEIGHT>
454.538

> <EXACT_MASS>
454.222957489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35576009640114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.6353547103333335

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81627674473211

> <JCHEM_PKA_STRONGEST_BASIC>
4.878066325586581

> <JCHEM_POLAR_SURFACE_AREA>
109.44

> <JCHEM_REFRACTIVITY>
152.6726

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14876

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAS-116

$$$$