Mrv1909 07132115402D          

 32 34  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
   -0.7143    3.9599    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
 14 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03401

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O7/c1-4-32-17-14-15(11-6-5-10(8-22)7-13(11)31-3)21(30,19(23)28)20(2,29)25-16(14)12(9-24-17)18(26)27/h5-7,9,15,25,29-30H,4H2,1-3H3,(H2,23,28)(H,26,27)/t15-,20?,21?/m0/s1

> <INCHI_KEY>
ZEARZJDOXMUTHJ-VUZGARFFSA-N

> <FORMULA>
C21H22N4O7

> <MOLECULAR_WEIGHT>
442.428

> <EXACT_MASS>
442.148849064

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4043543035534358

> <JCHEM_AVERAGE_POLARIZABILITY>
42.904711866548155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.9691297304593197

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.971772734629386

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6886845368267978

> <JCHEM_PKA_STRONGEST_BASIC>
7.168947698913951

> <JCHEM_POLAR_SURFACE_AREA>
188.01999999999998

> <JCHEM_REFRACTIVITY>
112.8982

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-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>
DBMET03401

> <NAME>
Finerenone M8 Metabolite

> <UNII>
J89R82BS37

$$$$