175469
  -OEChem-02201811523D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.6235   -2.7571   -0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    3.0876    1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -2.7653    1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    3.1401   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.4217   -2.7924 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2158    0.0187   -2.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.5643   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    0.3187   -1.8739 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4629    0.1036    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -1.2291    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.4502    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    1.1020    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.5074    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.7193   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.5513   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    0.6831    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.9183    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.7436   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.3118    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    2.5138    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.8853   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.0172    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    1.1184    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -3.8215   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    0.6084    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -3.4974   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -2.9544   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -3.3944    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    1.2677   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    2.3234   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    2.4201    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    0.9742   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    1.1984    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    1.3783    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    4.0353    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -4.7074   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -4.0663   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.5027    0.0655 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 20  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  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 15  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 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  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>
DBMET01953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$