49792284
  -OEChem-04192420002D

 47 50  0     1  0  0  0  0  0999 V2000
    4.0000    1.6272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -1.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4448    3.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -1.0681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4641   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9276    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -1.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166   -0.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    0.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    0.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -3.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    0.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    0.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    2.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482    3.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  0  0  0  0
  6 30  3  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 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 30  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHwAQAAAADgiBmBAywILAAACYBiVSUACiAAAhAgAIiAEAZIgIoDLAlZGEIAhglADIyA8ciMCPiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]indolin-3-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1<I>H</I>-indol-3-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[3-methyl-2-oxidanylidene-5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-keto-3-methyl-5-[3-(trifluoromethyl)phenyl]indolin-3-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17F3N2O/c1-23(13-15-4-2-5-16(10-15)14-28)20-12-18(8-9-21(20)29-22(23)30)17-6-3-7-19(11-17)24(25,26)27/h2-12H,13H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LKPSRIPMCUPRPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
406.12929766

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)NC1=O)CC4=CC(=CC=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)NC1=O)CC4=CC(=CC=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.12929766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  8
13  15  8
14  19  8
14  20  8
15  17  8
16  17  8
18  23  8
18  24  8
19  21  8
20  22  8
21  25  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
7  12  3
8  11  8
8  13  8

$$$$