Mrv1909 05201914332D          

 32 35  0  0  0  0            999 V2000
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
M  ISO  1   1  11
M  END
> <DATABASE_ID>
DB14902

> <DATABASE_NAME>
drugbank

> <SMILES>
[11CH3]OC1=CC=C(C=C1)C1=C(C#N)C(=NN1C1=CC=C(Cl)C=C1Cl)C(=O)NN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)/i1-1

> <INCHI_KEY>
MCNQUWLLXZZZAC-BJUDXGSMSA-N

> <FORMULA>
C23H21Cl2N5O2

> <MOLECULAR_WEIGHT>
469.35

> <EXACT_MASS>
468.1186642

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
48.53558616189722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-cyano-1-(2,4-dichlorophenyl)-5-[4-(11C)methoxyphenyl]-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.488956291999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.730972683397793

> <JCHEM_PKA_STRONGEST_BASIC>
1.135755331514502

> <JCHEM_POLAR_SURFACE_AREA>
83.17999999999999

> <JCHEM_REFRACTIVITY>
125.16959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 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>
DB14902

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JHU-75528 C-11

> <SYNONYMS>
11C-OMAR

$$$$