69661953
  -OEChem-05092419092D

 59 63  0     0  0  0  0  0  0999 V2000
    5.8201   -3.5409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -2.3562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -1.5839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.5357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3191   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016   -1.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -1.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686   -3.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -4.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    4.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    3.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -4.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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  9 13  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69661953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHwAACAAADAzBnhYyzvMMFgCoAyTyTASCiCAnIiAI2CG+bNgOJvLEtbuEcShkwBHY+QeY2fOeqAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-methoxyphenyl)-3-phenyl-1-[3-(trifluoromethyl)benzyl]indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H22F3NO3/c1-37-24-13-10-20(11-14-24)22-12-15-26-25(17-22)27(21-7-3-2-4-8-21)28(29(35)36)34(26)18-19-6-5-9-23(16-19)30(31,32)33/h2-17H,18H2,1H3,(H,35,36)

> <PUBCHEM_IUPAC_INCHIKEY>
NHGDITUTUUNWGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
501.15517805

> <PUBCHEM_MOLECULAR_FORMULA>
C30H22F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
501.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C(=C3C4=CC=CC=C4)C(=O)O)CC5=CC(=CC=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C(=C3C4=CC=CC=C4)C(=O)O)CC5=CC(=CC=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.15517805

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  11  8
13  16  8
14  18  8
15  22  8
15  23  8
16  18  8
17  21  8
17  24  8
20  26  8
20  27  8
21  25  8
22  29  8
23  30  8
24  28  8
25  31  8
26  34  8
27  35  8
28  31  8
29  32  8
30  32  8
34  36  8
35  36  8
7  11  8
7  8  8
8  14  8
8  9  8
9  10  8
9  13  8

$$$$