Mrv1718002221813272D          

 37 40  0  0  0  0            999 V2000
   -1.3616   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -3.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -1.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -1.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 14  2  0  0  0  0
 18 13  1  0  0  0  0
  6 22  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 33  2  0  0  0  0
 37 32  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 15 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01964

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C2=CC(=CC=C2)N(=O)=O)C(C(=O)OC2CCCN(CC3=CC=CC=C3)C2)=C(C)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N3O6/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/h4-7,9-12,15,23H,8,13-14,16-17H2,1-3H3

> <INCHI_KEY>
MVQDCVUGKJYBTK-UHFFFAOYSA-N

> <FORMULA>
C28H29N3O6

> <MOLECULAR_WEIGHT>
503.555

> <EXACT_MASS>
503.205635666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.668261657852085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.821159382666667

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.9539665981353656

> <JCHEM_POLAR_SURFACE_AREA>
114.54999999999998

> <JCHEM_REFRACTIVITY>
139.43849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01964

> <NAME>
Dehydrobenidipine

$$$$