Mrv1909 08132015362D          

 45 48  0  0  0  0            999 V2000
   -3.5432    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    2.2639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4082    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.8514    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -1.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 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
 22 24  1  0  0  0  0
  6  1  1  0  0  0  0
 24 25  1  0  0  0  0
  1  2  2  0  0  0  0
 25 26  1  0  0  0  0
  5  7  1  0  0  0  0
 25 27  1  0  0  0  0
 10 15  1  0  0  0  0
 25 28  1  0  0  0  0
 11 12  2  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  1  0  0  0  0
 13 14  1  0  0  0  0
 29 31  1  0  0  0  0
 14 15  2  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 12 16  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  2  0  0  0  0
 33 35  1  0  0  0  0
 14 17  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  0  0  0  0
 37 38  2  0  0  0  0
  7  9  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
  4  5  1  0  0  0  0
 35 41  2  0  0  0  0
 19 20  1  0  0  0  0
 41 42  1  0  0  0  0
  3 10  1  0  0  0  0
 42 43  2  0  0  0  0
 18 21  2  0  0  0  0
 43 44  1  0  0  0  0
 10 11  1  0  0  0  0
 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>
DB00528

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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

> <INCHI_KEY>
ZDXUKAKRHYTAKV-UHFFFAOYSA-N

> <FORMULA>
C36H41N3O6

> <MOLECULAR_WEIGHT>
611.7272

> <EXACT_MASS>
611.299536059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956842846463705

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20148800466296

> <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

> <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>
DB00528

> <SECONDARY_ACCESSION_NUMBERS>
APRD00193

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lercanidipine

> <SYNONYMS>
Lercanidipine; Lercanidipino

> <INTERNATIONAL_BRANDS>
Cardiovasc; Carmen; Corifeo; Lercanil; Lercaton; Lerzam; Renovia; Vasodip; Zandip; Zanicor; Zanidip

> <SALTS>
Lercanidipine hydrochloride

$$$$