Mrv1718002201811522D          

 24 25  0  0  0  0            999 V2000
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   -1.0492   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3796   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    1.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -1.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0940   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9190   -0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0940    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7638   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -1.3736    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
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 12 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  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 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01953

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-6-4-5-7-11(10)18(22)23/h4-7H,1-3H3,(H,19,20)

> <INCHI_KEY>
LCCVJQVUSQPANR-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O6

> <MOLECULAR_WEIGHT>
330.296

> <EXACT_MASS>
330.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.399268452882865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.35512988921553934

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4105291172653311

> <JCHEM_PKA_STRONGEST_BASIC>
5.7723366641801785

> <JCHEM_POLAR_SURFACE_AREA>
122.31000000000002

> <JCHEM_REFRACTIVITY>
84.82650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01953

> <NAME>
Aranidipine M-5

> <UNII>
4512W12AI3

$$$$