Mrv1909 07132115282D          

 26 27  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    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
   -1.4288    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  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
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 18 23  1  0  0  0  0
 25 26  3  0  0  0  0
 20 25  1  0  0  0  0
  3 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03394

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-4-26-19-17(18(22)11(2)10-23-19)14(8-16(21)24)13-6-5-12(9-20)7-15(13)25-3/h5-7,10,14H,4,8H2,1-3H3,(H2,21,24)(H2,22,23)/t14-/m0/s1

> <INCHI_KEY>
DEOKSVNIGPLUNG-AWEZNQCLSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.41

> <EXACT_MASS>
354.169190584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.489882151596454

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1770794273652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(4-amino-2-ethoxy-5-methylpyridin-3-yl)-3-(4-cyano-2-methoxyphenyl)propanamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.628285375666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.497553496471387

> <JCHEM_PKA_STRONGEST_BASIC>
6.982421107666117

> <JCHEM_POLAR_SURFACE_AREA>
124.25

> <JCHEM_REFRACTIVITY>
99.72720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03394

> <NAME>
Finerenone M14 Metabolite

$$$$