1115
  Mrv0541 02231215152D          

 25 26  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    2.3183    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    2.3183    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
    1.6500   -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
  2 25  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>
DB01115

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

> <INCHI_KEY>
HYIMSNHJOBLJNT-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O6

> <MOLECULAR_WEIGHT>
346.3346

> <EXACT_MASS>
346.116486318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1421081187380793e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8944980266988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.8154942816666662

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.9422927811993

> <JCHEM_PKA_STRONGEST_BASIC>
-6.639169738126008

> <JCHEM_POLAR_SURFACE_AREA>
107.77

> <JCHEM_REFRACTIVITY>
91.16050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01115

> <SECONDARY_ACCESSION_NUMBERS>
APRD00590

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nifedipine

> <SYNONYMS>
4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsäuredimethylester; Nifedipine; Nifedipino; Nifedipinum

> <PRODUCTS>
Adalat; Adalat - Cap 10mg; Adalat CC; Adalat Cap 10mg; Adalat Cap 5mg; Adalat Oros; Adalat P.A.10 -srt 10mg; Adalat P.A.20 -srt 20mg; Adalat Pa 10 Tab 10mg; Adalat Pa 20; Adalat XL; Adalat XL Plus; Adalat XL Tab 30mg; Adalat XL Tab 60mg; Afeditab CR; Ag-nifedipine ER; Apo-nifed Pa; Dom-nifedipine; Gen Nifedipine Cap 10mg USP; Jamp Nifedipine ER; M-nifedipine ER; Mar-nifedipine ER; Mylan-nifedipine Extended Release; NIFEdipine; Nifediac CC; Nifedical XL; NifedicalXL XL; Nifedipine; Nifedipine 10mg - Cap; Nifedipine 5mg - Cap; Nifedipine Capsules 10mg; Nifedipine ER; Nifedipine Extended Release; Nifedipine Extended-Release; Nifedipine Pa -10 - Srt 10mg; Nifedipine Pa 10 - Srt 10mg; Nifedipine Pa 20 - Srt 20mg; Nifedipine Pa-20 - Srt 20mg; Nifedipine-10 Cap 10mg; Novo-nifedin Cap 10mg; Novo-nifedin Cap 5mg; Novo-nifedin XL; Nu-nifed Cap 10mg; Nu-nifedipine-PA; Nu-nifedipine-PA - Prolonged Action Tab; PMS-nifedipine; PMS-nifedipine ER; Pmsc-nifedipine ER; Pro-nifedipine ER; Procardia; Procardia XL; Taro-nifedipine Cap 10mg

> <INTERNATIONAL_BRANDS>
Adapine; Afeditab; Coracten; Nifecard; Nifecor; Nifedical; NifedicalXL; Nifedipres

$$$$