Mrv1909 07132115392D          

 31 33  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
    0.7145    3.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8973    0.0000 O   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  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
  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
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03400

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O6/c1-4-31-18-15-16(13-6-5-11(8-22)7-14(13)30-3)21(29,19(23)27)20(2,28)25-17(15)12(10-26)9-24-18/h5-7,9,16,25-26,28-29H,4,10H2,1-3H3,(H2,23,27)/t16-,20?,21?/m0/s1

> <INCHI_KEY>
LQIVKRWKLBOTKN-ATIQYGATSA-N

> <FORMULA>
C21H24N4O6

> <MOLECULAR_WEIGHT>
428.445

> <EXACT_MASS>
428.169584509

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05938956894048153

> <JCHEM_AVERAGE_POLARIZABILITY>
42.70501271177648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.35562211833333335

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.942215813684314

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.967540273844106

> <JCHEM_PKA_STRONGEST_BASIC>
5.801146815186865

> <JCHEM_POLAR_SURFACE_AREA>
170.95

> <JCHEM_REFRACTIVITY>
112.45790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 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>
DBMET03400

> <NAME>
Finerenone M5 Metabolite

> <UNII>
CW6UE4TAF8

$$$$