10664296
  -OEChem-01242016113D

 40 41  0     1  0  0  0  0  0999 V2000
    1.9561    1.7691   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.3443    2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.5686    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -2.6544    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.0153    1.6122 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5359    0.1306    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    1.7162   -0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.6843    1.2790 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.0557    0.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1828    1.4862   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -0.3208    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.9178   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    2.2363   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.4933   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2522    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.4811   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    2.0141    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    3.6322   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.1961   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.5814    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -2.1591   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -2.3877   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.7267   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    2.2268   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.0081    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.3023   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -1.2256   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    4.3253   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    3.6631   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    4.0052   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    0.9497    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -0.7835   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.2128   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -2.4480   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -2.8238   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -3.4310   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -2.1600    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    3.3202   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.8865   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    1.8088    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  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  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET02975

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O6/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/h4-7,14,17H,1-3H3,(H,19,20)

> <INCHI_KEY>
IGTNUCYFOBDUEF-UHFFFAOYSA-N

> <FORMULA>
C16H16N2O6

> <MOLECULAR_WEIGHT>
332.312

> <EXACT_MASS>
332.100836243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00030919473623630466

> <JCHEM_AVERAGE_POLARIZABILITY>
31.836055531247275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.436266892333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.925528749572404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.509633605848464

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9401994895850105

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
86.39140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desisobutyl nisoldipine

> <JCHEM_VEBER_RULE>
0

$$$$