Mrv1909 10181922442D          

 47 49  0  0  0  0            999 V2000
    4.2867    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    3.3035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    1.5178    0.0000 Cl  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
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 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
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 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>
DBSALT002895

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.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/C35H38N4O6.2ClH/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;2*1H

> <INCHI_KEY>
JINNGBXKBDUGQT-UHFFFAOYSA-N

> <FORMULA>
C35H40Cl2N4O6

> <MOLECULAR_WEIGHT>
683.63

> <EXACT_MASS>
682.2324904

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <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 dihydrochloride

> <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>
16.971114985924313

> <JCHEM_PKA_STRONGEST_BASIC>
7.888432225750303

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002895

> <NAME>
Manidipine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB09238

> <DRUG_NAME>
Manidipine

> <CAS_NUMBER>
89226-75-5

> <UNII>
ZL507UZ6QL

$$$$