126623403
  -OEChem-07132111303D

 48 50  0     0  0  0  0  0  0999 V2000
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    1.0041    0.4334   -2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    3.4714    1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.9692    0.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -2.9417    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    3.5476   -0.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -0.2172    0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.5336    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -0.5497    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -0.2881    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.8296    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.3737    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    1.9915    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -1.3750    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -1.8792    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    0.3300   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.2640    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -2.6607    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.3581    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    2.9986    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -1.1902   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    0.1767   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.1104    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.0667    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -3.6171    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -3.7974    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.3776   -3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.0899    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    0.2953    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -3.5343   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    3.9306   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    3.2996    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    3.8987    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799   -0.6647    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.6155   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573   -2.1476   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1352   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.0256    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -4.1190    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -4.0714   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    3.1642   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    4.3555   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -3.3452    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -4.8574    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -3.2966   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.4757   -4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.5918   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    1.2196   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
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 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LLVQDSTWXBMTSL-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O3/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/h6-8,10H,5H2,1-4H3,(H2,23,26)

> <INCHI_KEY>
LLVQDSTWXBMTSL-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O3

> <MOLECULAR_WEIGHT>
376.416

> <EXACT_MASS>
376.15354052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010777315709932426

> <JCHEM_AVERAGE_POLARIZABILITY>
39.316134607795604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.5479044006666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.311208548972873

> <JCHEM_PKA_STRONGEST_BASIC>
1.783373180934933

> <JCHEM_POLAR_SURFACE_AREA>
111.12

> <JCHEM_REFRACTIVITY>
105.37980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-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

$$$$