Mrv1718002191818362D          

 24 25  0  0  0  0            999 V2000
   -1.2277   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -1.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -1.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -1.8202    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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6  8  1  0  0  0  0
  8 24  2  0  0  0  0
  8 23  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 17 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01950

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O5/c1-4-13(20)14-9(2)18-10(3)15(17(21)22)16(14)11-7-5-6-8-12(11)19(23)24/h5-8,16,18H,4H2,1-3H3,(H,21,22)

> <INCHI_KEY>
VSVBFOKCLORUIV-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O5

> <MOLECULAR_WEIGHT>
330.34

> <EXACT_MASS>
330.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37127818961028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-4-(2-nitrophenyl)-5-propanoyl-1,4-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.0872008726666667

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5536772283111935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4441449096641525

> <JCHEM_POLAR_SURFACE_AREA>
112.22

> <JCHEM_REFRACTIVITY>
90.80449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4-(2-nitrophenyl)-5-propanoyl-1,4-dihydropyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01950

> <NAME>
Aranidipine M-2

$$$$