Mrv1909 07122116292D          

 28 30  0  0  1  0            999 V2000
    0.0000    2.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 20 25  1  0  0  0  0
 27 28  3  0  0  0  0
 22 27  1  0  0  0  0
  4 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB16165

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC=C(C)C2=C1[C@H](C1=CC=C(C=C1OC)C#N)C(C(N)=O)=C(C)N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1

> <INCHI_KEY>
BTBHLEZXCOBLCY-QGZVFWFLSA-N

> <FORMULA>
C21H22N4O3

> <MOLECULAR_WEIGHT>
378.432

> <EXACT_MASS>
378.169190584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3090694334408

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66279793479905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.8515019663333336

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.471196920283155

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.870492772661683

> <JCHEM_PKA_STRONGEST_BASIC>
6.062285905686339

> <JCHEM_POLAR_SURFACE_AREA>
110.26000000000002

> <JCHEM_REFRACTIVITY>
109.13400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
finerenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16165

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Finerenone

> <SYNONYMS>
Finerenone

> <PRODUCTS>
Kerendia

> <INTERNATIONAL_BRANDS>
Kerendia

$$$$