1054
  Mrv0541 02231215122D          

 26 27  0  0  1  0            999 V2000
    3.0791   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9058    0.0000 N   0  3  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
    4.5080   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    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
    5.9370   -1.8068    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
    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
    3.7935   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2193    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    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4933    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
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  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
  8 21  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 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB01054

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=PVHUJELLJLJGLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24557809977051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.132136382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.1723022363333335

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
360.3612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.427783534259182

> <JCHEM_POLAR_SURFACE_AREA>
110.45000000000002

> <JCHEM_REFRACTIVITY>
96.91329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrendipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01054

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitrendipine

> <SYNONYMS>
Nitrendipino; Nitrendipinum

> <BRANDS>
Bayotensin; Baypress; Deiten; Nidrel; Nitrepin; Nitrezic

$$$$