54718859
  -OEChem-10051722593D

 45 47  0     0  0  0  0  0  0999 V2000
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   -4.4305    1.2896    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -2.5519    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8229   -0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.8252   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -0.0580   -0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.5789   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.5999   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.7716   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.4729   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.9018   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    0.6138    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.5595    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.9000   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -1.8817   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -0.5452   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    3.0516   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.6610    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -1.5550    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    0.7929   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -0.1641    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -1.2267    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.1212    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -1.3569    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    0.1113    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    1.3550   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -0.2663   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5929   -2.8820   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    3.0084   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    3.1690   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    3.9315   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -0.5401   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -2.6012   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4699   -2.0126    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171    2.1627    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8051   -1.4097    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036   -1.2950    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(C(=O)NCCO)=C(O)C2=NC=C(CC3=CC=C(F)C=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)

> <INCHI_KEY>
QWLNINWUBHHOLU-UHFFFAOYSA-N

> <FORMULA>
C19H18FN3O4

> <MOLECULAR_WEIGHT>
371.368

> <EXACT_MASS>
371.128134235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27426389521713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxamide

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.42420990166666694

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513105736973468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.82830211687733

> <JCHEM_PKA_STRONGEST_BASIC>
2.2439721032381685

> <JCHEM_POLAR_SURFACE_AREA>
102.76

> <JCHEM_REFRACTIVITY>
96.79760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$