Mrv1718001081813432D          

 24 25  0  0  0  0            999 V2000
    0.8745    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.2938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    2.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.4604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  1  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET01903

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C2=CC(=CC=C2)[N+]([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)10-5-4-6-11(7-10)18(22)23/h4-7H,1-3H3,(H,19,20)

> <INCHI_KEY>
BXLPPWLKFWCWOY-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O6

> <MOLECULAR_WEIGHT>
330.296

> <EXACT_MASS>
330.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.4384153361967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
-0.5801936743203074

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4066964813391567

> <JCHEM_PKA_STRONGEST_BASIC>
6.368069469811792

> <JCHEM_POLAR_SURFACE_AREA>
119.63

> <JCHEM_REFRACTIVITY>
83.82230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01903

> <NAME>
M-4

> <UNII>
CTJ52M7FQT

$$$$