528
  Mrv0541 02231214452D          

 45 48  0  0  1  0            999 V2000
    8.0804   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3674    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 34  1  0  0  0  0
  3 45  1  0  0  0  0
  4 34  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 20 27  2  0  0  0  0
 20 29  1  0  0  0  0
 21 28  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 35  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 40  2  0  0  0  0
 32 36  1  0  0  0  0
 33 41  2  0  0  0  0
 36 44  2  0  0  0  0
 37 42  2  0  0  0  0
 38 43  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   5  -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>
InChIKey=ZDXUKAKRHYTAKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.78264561142419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
611.299536059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H41N3O6

> <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_MASS>
611.7272

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.36311699921927

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
177.8529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lercanidipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00528

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lercanidipine

> <SYNONYMS>
Lercanidipine

$$$$