Mrv1572010231512172D          

 37 40  0  0  0  0            999 V2000
    0.0201    1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -2.4854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.6502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1534    0.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5721    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 22  1  1  1  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 18 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB09231

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31N3O6/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/t23-,26-/m1/s1

> <INCHI_KEY>
QZVNQOLPLYWLHQ-ZEQKJWHPSA-N

> <FORMULA>
C28H31N3O6

> <MOLECULAR_WEIGHT>
505.571

> <EXACT_MASS>
505.22128573

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.52669330817152

> <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

> <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>
19.466365549373975

> <JCHEM_PKA_STRONGEST_BASIC>
7.885497723231998

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
141.00339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benidipino

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09231

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benidipine

> <SYNONYMS>
Benidipine

> <INTERNATIONAL_BRANDS>
Coniel

> <SALTS>
Benidipine hydrochloride

$$$$