54580399
  -OEChem-04252422332D

 58 61  0     0  0  0  0  0  0999 V2000
    8.1359   -0.5188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038    0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -3.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -3.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -3.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -3.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -2.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022   -0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  2  0  0  0  0
  4 34  1  0  0  0  0
  4 58  1  0  0  0  0
  5 34  2  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  2  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
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 17 20  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 23  1  0  0  0  0
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 23 49  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54580399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAQCAAADgyBmAgyyILAAgCIAqXSWACCAAAlAgAIiAGAbMgIJjLAlbGEcQhk1AHI2YeY2eOfyAACAAAQAACQAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-[8,8-dimethyl-5-(p-tolyl)-7H-naphthalen-2-yl]-2-oxo-acetyl]amino]-3-fluoro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-1,2-dioxoethyl]amino]-3-fluorobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7<I>H</I>-naphthalen-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-2-oxidanylidene-ethanoyl]amino]-3-fluoranyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[8,8-dimethyl-5-(p-tolyl)-7H-naphthalen-2-yl]-2-keto-acetyl]amino]-3-fluoro-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24FNO4/c1-16-4-6-17(7-5-16)20-12-13-28(2,3)22-14-18(8-10-21(20)22)25(31)26(32)30-24-11-9-19(27(33)34)15-23(24)29/h4-12,14-15H,13H2,1-3H3,(H,30,32)(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
SLQBVZRZMZHTSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
457.16893641

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=O)C(=O)NC4=C(C=C(C=C4)C(=O)O)F)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=O)C(=O)NC4=C(C=C(C=C4)C(=O)O)F)(C)C

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.16893641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  23  8
21  24  8
23  25  8
24  25  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
9  10  8
9  15  8

$$$$