Mrv1718002191818382D          

 28 29  0  0  0  0            999 V2000
   -0.1563   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    1.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    0.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -0.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -1.8648    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 14  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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 28  2  0  0  0  0
 13 27  2  0  0  0  0
 14 15  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01951

> <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/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/h5-8,10,22H,9H2,1-4H3

> <INCHI_KEY>
WDDIQPKUTQODRK-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O7

> <MOLECULAR_WEIGHT>
388.376

> <EXACT_MASS>
388.127050992

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04927028317653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.338950219000001

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828330615827142

> <JCHEM_PKA_STRONGEST_BASIC>
3.6721542431841754

> <JCHEM_POLAR_SURFACE_AREA>
131.54

> <JCHEM_REFRACTIVITY>
100.30669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01951

> <NAME>
Aranidipine M-4

$$$$