Mrv1718002221813252D          

 30 32  0  0  0  0            999 V2000
   -1.7187   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -3.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -0.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -0.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -2.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 19  1  0  0  0  0
  9 11  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
  9 10  1  0  0  0  0
 10 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>
DBMET01963

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OC1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O6/c1-12-17(20(25)29-3)19(14-6-4-7-15(10-14)24(27)28)18(13(2)23-12)21(26)30-16-8-5-9-22-11-16/h4,6-7,10,16,19,22-23H,5,8-9,11H2,1-3H3

> <INCHI_KEY>
DKQAXNFZGYGGHH-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O6

> <MOLECULAR_WEIGHT>
415.446

> <EXACT_MASS>
415.174335537

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42483908148413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9166554033333338

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.46925777255129

> <JCHEM_PKA_STRONGEST_BASIC>
9.259584058491628

> <JCHEM_POLAR_SURFACE_AREA>
122.48

> <JCHEM_REFRACTIVITY>
112.10029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01963

> <NAME>
N-desbenzylbenidipine

> <UNII>
I5C99QX6T3

$$$$