126623573
  -OEChem-07132111313D

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    0.5545    3.5676   -0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -0.4288    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3292   -0.4731    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.1601   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    1.8892    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    0.3620    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.1022    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -1.2137   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.8173    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.3006   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.2182    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.5178   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -0.9737   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    3.4901    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    3.0243    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.0955   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.0127    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -0.0486    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -3.6142    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -3.8505    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.3590   -3.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.2584    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    0.2627    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -3.3660   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.1767   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -1.8713   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4969    4.0118    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4203   -0.0982    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2408   -4.0459   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    3.2026   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    4.3522   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6568   -0.6276   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.1746   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.4884   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03396

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$