Mrv1652310211605202D          

 27 29  0  0  0  0            999 V2000
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    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
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  2 11  1  0  0  0  0
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 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13119

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13119

> <SECONDARY_ACCESSION_NUMBERS>
DB06009

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-364735

> <SYNONYMS>
Naphthyridinone

$$$$