Mrv1652310201623382D          

 32 35  0  0  1  0            999 V2000
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    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1620    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7717    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    2.7270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12219

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N(C)C(=O)CC1(CCN(C)CC1)C1=CC=C(F)C=C1)C1=C2C=CC=CC2=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1

> <INCHI_KEY>
DRXBWLBZWAJIEF-IBGZPJMESA-N

> <FORMULA>
C27H30ClFN2O

> <MOLECULAR_WEIGHT>
453.0

> <EXACT_MASS>
452.2030695

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.63413992211076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.403413715333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.537722434275423

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
129.63359999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12219

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-424887

$$$$