54688564
  -OEChem-05072401292D

 50 53  0     0  0  0  0  0  0999 V2000
    9.8622    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHwAQCAAADAzBmAwwwIPAAgCIAiVSUACCAAAhIgAIiAEIZMgIJCrI0ZGEcAhklgDI2QeQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-N-(4-fluorophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-fluorophenyl)-4-hydroxy-2-oxo-1-(phenylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-<I>N</I>-(4-fluorophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-benzyl-N-(4-fluorophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-fluorophenyl)-4-oxidanyl-2-oxidanylidene-1-(phenylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-N-(4-fluorophenyl)-4-hydroxy-2-keto-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21FN2O3/c24-16-10-12-17(13-11-16)25-22(28)20-21(27)18-8-4-5-9-19(18)26(23(20)29)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,27H,4-5,8-9,14H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VAHFZNMXSLTYPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
392.15362070

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(C(=O)N2CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(C(=O)N2CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)F)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.15362070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
13  16  8
15  16  8
17  19  8
17  20  8
19  21  8
20  22  8
21  24  8
22  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  15  8
5  7  8
7  10  8

$$$$