Mrv1572010231513042D          

 36 37  0  0  0  0            999 V2000
    2.1434   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB09240

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3

> <INCHI_KEY>
VZWXXKDFACOXNT-UHFFFAOYSA-N

> <FORMULA>
C25H34N2O8

> <MOLECULAR_WEIGHT>
490.553

> <EXACT_MASS>
490.231516063

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63594690085466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.4802039643333313

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.464718741903887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8370943222801075

> <JCHEM_POLAR_SURFACE_AREA>
126.23

> <JCHEM_REFRACTIVITY>
131.7927

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niludipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niludipine

> <SYNONYMS>
Niludipine

$$$$