Mrv1652310201623162D          

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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12059

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C=CC(N2CCC(CC2)C2=CC=CC=C2)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3

> <INCHI_KEY>
HYOGJHCDLQSAHX-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2O

> <MOLECULAR_WEIGHT>
344.88

> <EXACT_MASS>
344.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2905768312148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.275845686666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.446703410081275

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
102.01160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12059

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-40411813

$$$$