60429824
  -OEChem-05052414032D

 39 41  0     0  0  0  0  0  0999 V2000
    9.9859    3.0547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1706    2.2824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3983    1.0977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60429824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQAAAADAiBnhAywPLJkACoAyVyVACCgCAhAiAImSEwZJgIIPLAlZGEIAhglADIyAccicCeiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methyl-1<I>H</I>-indol-3-yl)-<I>N</I>-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15F3N2O/c1-11-15(14-4-2-3-5-16(14)22-11)10-17(24)23-13-8-6-12(7-9-13)18(19,20)21/h2-9,22H,10H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PQCMIEJZRRYRLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
332.11364759

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
44.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.11364759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
12  16  8
13  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8
5  10  8
5  9  8
7  8  8
7  9  8
8  10  8
8  12  8

$$$$