Mrv1718002201811482D          

 28 29  0  0  0  0            999 V2000
   -0.8705   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -2.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285   -0.6379    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
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  2  0  0  0  0
 16 17  2  0  0  0  0
 26 28  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01952

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OCC(C)=O)=C(C)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O7/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/h5-8H,9H2,1-4H3

> <INCHI_KEY>
ARNBUCMRAJIKLA-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O7

> <MOLECULAR_WEIGHT>
386.36

> <EXACT_MASS>
386.111400928

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.100179267902845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.4200860373333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.36164705883383

> <JCHEM_PKA_STRONGEST_BASIC>
3.6707098639963487

> <JCHEM_POLAR_SURFACE_AREA>
128.38000000000002

> <JCHEM_REFRACTIVITY>
99.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01952

> <NAME>
Aranidipine M-3

$$$$