Mrv1572004061615512D          

 47 50  0  0  0  0            999 V2000
    3.5568   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477   -2.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -3.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -3.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -3.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551   -1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    3.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1577    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -0.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    3.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    1.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    4.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    3.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477   -0.2302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.4149    0.0000 H   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
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27 12  1  0  0  0  0
 27 24  2  0  0  0  0
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 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 29 16  1  0  0  0  0
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 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 33 27  1  1  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
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 36 19  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  1  0  0  0  0
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 37 26  1  0  0  0  0
 38 20  1  0  0  0  0
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 39 30  1  0  0  0  0
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 43 39  2  0  0  0  0
 44  3  1  0  0  0  0
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 45 23  1  0  0  0  0
 45 35  1  0  0  0  0
 33 47  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001859

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(C2=CC(=CC=C2)N(=O)=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCCN1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O6.ClH/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29;/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3;1H/t33-;/m0./s1

> <INCHI_KEY>
MHOSUIMBPQVOEU-WAQYZQTGSA-N

> <FORMULA>
C36H40ClN3O6

> <MOLECULAR_WEIGHT>
646.18

> <EXACT_MASS>
645.2605637

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5504258963704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.599138836333333

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.471730196594624

> <JCHEM_PKA_STRONGEST_BASIC>
9.588347299908856

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
186.89930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001859

> <NAME>
Niguldipine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09239

> <DRUG_NAME>
Niguldipine

> <CAS_NUMBER>
113145-69-0

> <UNII>
1G8C7QS9SR

$$$$