Mrv1718010261720142D          

 28 29  0  0  0  0            999 V2000
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_ID>
DBMET01832

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O6/c1-11-15(18(23)27-4)17(13-6-5-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-8-20-3/h5-7,10,17,20-21H,8-9H2,1-4H3

> <INCHI_KEY>
ZYQSJVQRWNAWHO-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O6

> <MOLECULAR_WEIGHT>
389.408

> <EXACT_MASS>
389.158685473

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0161766884715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.451090866666668

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.468231392439847

> <JCHEM_PKA_STRONGEST_BASIC>
9.305974484072573

> <JCHEM_POLAR_SURFACE_AREA>
119.8

> <JCHEM_REFRACTIVITY>
103.88489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl 5-[2-(methylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01832

> <NAME>
De-benzylated nicardipine

$$$$