Mrv1909 07132115312D          

 29 31  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  0  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
   -2.1432    3.9600    0.0000 O   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  2  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  2  0  0  0  0
  5 10  1  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
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03396

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC=C(CO)C2=NC(C)=C(C(N)=O)C(C3=CC=C(C=C3OC)C#N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O4/c1-4-29-21-18-17(14-6-5-12(8-22)7-15(14)28-3)16(20(23)27)11(2)25-19(18)13(10-26)9-24-21/h5-7,9,26H,4,10H2,1-3H3,(H2,23,27)

> <INCHI_KEY>
NDDMAQJAHPLAFV-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O4

> <MOLECULAR_WEIGHT>
392.415

> <EXACT_MASS>
392.14845514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.069854763619029e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.29445416353415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-(hydroxymethyl)-2-methyl-1,6-naphthyridine-3-carboxamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.2671332440000003

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.887671534353986

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.169018504459975

> <JCHEM_PKA_STRONGEST_BASIC>
2.4902008281544266

> <JCHEM_POLAR_SURFACE_AREA>
131.35

> <JCHEM_REFRACTIVITY>
107.1545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-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>
DBMET03396

> <NAME>
Finerenone M2 Metabolite

> <UNII>
MUC5R84538

$$$$