1115
  Mrv1909 01242021112D          

 24 25  0  0  0  0            999 V2000
    6.6515   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1568    0.0000 C   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 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  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
  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
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET02975

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02975

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

> <UNII>
MWX356RL16

$$$$