54581404
  -OEChem-05052407402D

 57 60  0     0  0  0  0  0  0999 V2000
    8.1359   -1.0188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -4.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038   -0.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -4.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -4.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -3.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -3.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -2.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022   -1.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 35  1  0  0  0  0
  4 57  1  0  0  0  0
  5 35  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  3  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 25 49  1  0  0  0  0
 26 33  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 35  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54581404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
935

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAQCAAADgyBmAgyyILAAgDIEqXSWAiCAAAlAgAIiAGAbMgIJjLAlbGEcQhk1AHI2YeY2eOfyAACAAAQAACQAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22FNO4/c1-29(2)15-14-19(9-8-18-6-4-3-5-7-18)22-12-10-20(16-23(22)29)26(32)27(33)31-25-13-11-21(28(34)35)17-24(25)30/h3-7,10-14,16-17H,15H2,1-2H3,(H,31,33)(H,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
NZDUSUSCVSVCQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
467.15328635

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <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)C#CC4=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)C#CC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.15328635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  16  8
15  17  8
16  18  8
17  18  8
23  25  8
23  26  8
24  27  8
24  28  8
25  32  8
26  33  8
27  29  8
28  30  8
29  31  8
30  31  8
32  34  8
33  34  8
9  12  8
9  15  8

$$$$