Mrv1652306031608562D          

 45 49  0  0  0  0            999 V2000
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  2  0  0  0  0
 29 16  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 37 21  1  0  0  0  0
 38 19  1  0  0  0  0
 38 20  1  0  0  0  0
 38 33  1  0  0  0  0
 39 29  1  0  0  0  0
 40 34  2  0  0  0  0
 41 35  2  0  0  0  0
 42 39  2  0  0  0  0
 43 39  2  0  0  0  0
 44  3  1  0  0  0  0
 44 34  1  0  0  0  0
 45 22  1  0  0  0  0
 45 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09238

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3

> <INCHI_KEY>
ANEBWFXPVPTEET-UHFFFAOYSA-N

> <FORMULA>
C35H38N4O6

> <MOLECULAR_WEIGHT>
610.711

> <EXACT_MASS>
610.27913496

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.72120962981106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.189971687666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47111498556626

> <JCHEM_PKA_STRONGEST_BASIC>
7.888432226108357

> <JCHEM_POLAR_SURFACE_AREA>
116.93

> <JCHEM_REFRACTIVITY>
175.1293

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manidipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09238

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Manidipine

> <SYNONYMS>
Manidipine; Manidipino

> <INTERNATIONAL_BRANDS>
Manyper

> <SALTS>
Manidipine dihydrochloride

$$$$