54585314
  -OEChem-05112406152D

 55 58  0     0  0  0  0  0  0999 V2000
    9.8564   -3.0188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038    0.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -3.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -3.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -2.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -0.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 33  1  0  0  0  0
  4 55  1  0  0  0  0
  5 33  2  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  6 51  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 34  1  0  0  0  0
  8 35  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54585314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <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-phenyl-7H-naphthalen-2-yl)-2-oxo-acetyl]amino]-3-fluoro-benzoic acid

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22FNO4/c1-27(2)13-12-19(16-6-4-3-5-7-16)20-10-8-17(14-21(20)27)24(30)25(31)29-23-11-9-18(26(32)33)15-22(23)28/h3-12,14-15H,13H2,1-2H3,(H,29,31)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
KQMUMZUQVWRMAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
443.15328635

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC=C(C2=C1C=C(C=C2)C(=O)C(=O)NC3=C(C=C(C=C3)C(=O)O)F)C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC=C(C2=C1C=C(C=C2)C(=O)C(=O)NC3=C(C=C(C=C3)C(=O)O)F)C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.15328635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  17  8
16  19  8
17  19  8
18  20  8
18  21  8
20  23  8
21  24  8
23  26  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  10  8
9  15  8

$$$$