Mrv1572004221606342D          

 40 42  0  0  1  0            999 V2000
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    2.2350    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -5.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0916    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6229    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    2.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -2.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    3.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    1.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    2.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5205   -0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
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 14  8  1  0  0  0  0
 18  1  1  0  0  0  0
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 20  9  2  0  0  0  0
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 36  3  1  0  0  0  0
 36 27  1  0  0  0  0
 23 37  1  6  0  0  0
 37 28  1  0  0  0  0
 23 39  1  1  0  0  0
 26 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001267

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CCCN(CC2=CC=CC=C2)C1)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@]1([H])C1=CC(=CC=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1

> <INCHI_KEY>
KILKDKRQBYMKQX-MIPPOABVSA-N

> <FORMULA>
C28H32ClN3O6

> <MOLECULAR_WEIGHT>
542.03

> <EXACT_MASS>
541.1979635

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35193944656659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.024176458000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.469253303214373

> <JCHEM_PKA_STRONGEST_BASIC>
7.885497723232006

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
142.00759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benidipino hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001267

> <NAME>
Benidipine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09231

> <DRUG_NAME>
Benidipine

> <CAS_NUMBER>
91599-74-5

> <UNII>
0A6746FWDL

$$$$