Mrv1718002191817582D          

 28 29  0  0  0  0            999 V2000
   -0.8259   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  1  0  0  0  0
  6  8  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  2  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01949

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1N(=O)=O)C(=O)OCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O7/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/h5-8,10,17,20,22H,9H2,1-4H3

> <INCHI_KEY>
ZRMYVWHQZOHYKR-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O7

> <MOLECULAR_WEIGHT>
390.392

> <EXACT_MASS>
390.142701056

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63912112174396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.5419672943333342

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.449614481111187

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.82833651802386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873881045957787

> <JCHEM_POLAR_SURFACE_AREA>
130.67999999999998

> <JCHEM_REFRACTIVITY>
102.87579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01949

> <NAME>
Aranidipine M-1

$$$$