Mrv1572010231512282D          

 27 29  0  0  0  0            999 V2000
   -1.8973   -1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -0.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  2  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  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09234

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3

> <INCHI_KEY>
QERUYFVNIOLCHV-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O5

> <MOLECULAR_WEIGHT>
371.393

> <EXACT_MASS>
371.148120788

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67097098194746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
1.9391486886666682

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.451317172493134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346462412347282

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
100.41400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darodipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Darodipine

> <SYNONYMS>
Darodipine

$$$$