9996712
  -OEChem-01081813433D

 38 39  0     0  0  0  0  0  0999 V2000
    0.2353    2.8190   -0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -3.0395   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    2.8568    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -3.3451    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -0.2533   -0.7211 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.1120   -2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.0520   -0.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -0.2005   -1.0624 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8452   -0.1664    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    1.0620    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.3372   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.2255    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    1.0648   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.2270   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -0.1847   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -0.3233    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.3510   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -2.4471   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.3177    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -0.2419   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -2.6491    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3804    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.3397    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    4.0534   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.1080   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -0.3562    2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.9841   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.8905    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    2.1686   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -2.1780   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -3.1056    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -2.9944   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.4566    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -0.3864    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -3.9206   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    4.8442   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    3.9321    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    4.3254   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET01903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BXLPPWLKFWCWOY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$