Mrv1909 08132015392D          

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 15 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  2  0  0  0  0
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  6  1  1  0  0  0  0
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  1  2  2  0  0  0  0
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  5  7  1  0  0  0  0
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 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
DBSALT002974

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H

> <INCHI_KEY>
WMFYOYKPJLRMJI-UHFFFAOYSA-N

> <FORMULA>
C36H42ClN3O6

> <MOLECULAR_WEIGHT>
648.2

> <EXACT_MASS>
647.2762138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956842846463705

> <JCHEM_AVERAGE_POLARIZABILITY>
66.14751208598524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.409816553333332

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.96478129121866

> <JCHEM_PKA_STRONGEST_BASIC>
9.363068859812048

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
176.84879999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002974

> <NAME>
Lercanidipine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00528

> <DRUG_NAME>
Lercanidipine

> <CAS_NUMBER>
132866-11-6

> <UNII>
OA8TFX68PE

$$$$