Mrv1572010231512112D          

 28 29  0  0  0  0            999 V2000
    0.7135    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.7445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.5203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
  9 14  1  0  0  0  0
 13 21  2  0  0  0  0
 24 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
  1  3  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  12   1  23  -1
M  END
> <DATABASE_ID>
DB09229

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3

> <INCHI_KEY>
NCUCGYYHUFIYNU-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O7

> <MOLECULAR_WEIGHT>
388.376

> <EXACT_MASS>
388.127050992

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31044166028752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.6231031126666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.504269576157807

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.80342575744537

> <JCHEM_PKA_STRONGEST_BASIC>
-6.619107502784545

> <JCHEM_POLAR_SURFACE_AREA>
124.84

> <JCHEM_REFRACTIVITY>
100.7962

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aranidipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aranidipine

> <SYNONYMS>
Aranidipine

> <INTERNATIONAL_BRANDS>
Sapresta

$$$$