401
  Mrv0541 02231214392D          

 28 29  0  0  1  0            999 V2000
    3.7935   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.3183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4933    0.0000 N   0  3  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
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    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
    6.6515   -1.3943    0.0000 C   0  0  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
    6.6515    1.0808    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
    4.5080   -1.8068    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
    7.3659   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    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
    6.6515    1.9058    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
    5.9370    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  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 16  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 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB00401

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3

> <INCHI_KEY>
VKQFCGNPDRICFG-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O6

> <MOLECULAR_WEIGHT>
388.4144

> <EXACT_MASS>
388.16343651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1473273506973095e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.700723424576445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.059797457666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.940312653262186

> <JCHEM_PKA_STRONGEST_BASIC>
-6.643216243013854

> <JCHEM_POLAR_SURFACE_AREA>
107.77

> <JCHEM_REFRACTIVITY>
104.90470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00401

> <SECONDARY_ACCESSION_NUMBERS>
APRD00635

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nisoldipine

> <SYNONYMS>
isobutyl methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; Nisoldipin; Nisoldipina; Nisoldipine; Nisoldipino; Nisoldipinum

> <PRODUCTS>
Nisoldipine; Sular

> <INTERNATIONAL_BRANDS>
Baymycard; Baymycard RR; Bo Ping; Di Yi Xin; Ji Ni Le Er; Ninobarucin; Nisomynard; Riohard; Ruidi; Syscor

$$$$