54680316
  -OEChem-04192419212D

 53 55  0     0  0  0  0  0  0999 V2000
   11.5923   -1.6325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6000    0.3675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    0.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    0.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5249   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -2.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    0.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703    0.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  0  0  0  0
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  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
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  7 18  1  0  0  0  0
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  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 17  2  0  0  0  0
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 15 22  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
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 21 39  1  0  0  0  0
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 22 42  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
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 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
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 27 51  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwIACAAADC7BmCwyAIMAAgCIAiVSUAKCAAAgJQAIiAHIBsgKYDKBkzGUIAhghgCYiQcYgQAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-2-isopropyl-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-<I>N</I>,<I>N</I>-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-4-oxidanyl-3,5-bis(oxidanylidene)-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-isopropyl-3,5-diketo-N,N-dimethyl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFCJYZIWLQSWGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
435.1361121

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClFN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
435.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.1361121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
10  14  8
13  17  8
17  19  8
23  24  8
23  25  8
24  28  8
25  29  8
28  30  8
29  30  8
8  14  8
8  19  8

$$$$