126623492
  -OEChem-07132111323D

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   -1.7627   -2.7162   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    3.5764    0.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -0.7183   -0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    0.6307   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.3698   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    1.9646   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    0.0123   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    0.3444   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    2.2466   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.7313   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -0.9940   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.2497    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.1637   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    3.6603   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    3.0516   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -2.3203    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -0.0258    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.1115   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.2063   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -0.6926    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -3.6043   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -3.9170   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    0.3067    3.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -0.4888   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0658    4.1609   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03397

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4O5/c1-4-30-20-17-16(12-6-5-11(8-22)7-14(12)29-3)15(19(23)26)10(2)25-18(17)13(9-24-20)21(27)28/h5-7,9H,4H2,1-3H3,(H2,23,26)(H,27,28)

> <INCHI_KEY>
OUGSOXLZLRIDHA-UHFFFAOYSA-N

> <FORMULA>
C21H18N4O5

> <MOLECULAR_WEIGHT>
406.398

> <EXACT_MASS>
406.127719696

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993738216880768

> <JCHEM_AVERAGE_POLARIZABILITY>
40.452595804674885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.6920659193333336

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.311672487603635

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7981407348822915

> <JCHEM_PKA_STRONGEST_BASIC>
1.5792331300352067

> <JCHEM_POLAR_SURFACE_AREA>
148.42

> <JCHEM_REFRACTIVITY>
107.59479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-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

$$$$