46942719
  -OEChem-05102416542D

 48 51  0     1  0  0  0  0  0999 V2000
    2.0000   -1.2379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    3.9684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2434    3.0765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540    2.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -0.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -3.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.7696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078   -1.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5333   -1.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -0.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290   -0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -3.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    1.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
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 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB0AAAHwQQAAAADgyF2BKyx4LABAiMAiVSUACDCIAhKhBIiBkGbIgMJjLktZuEMChk1BHo6Afc3PLPiQADAAAKAAASAAYAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-5-(3-thienyl)indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-5-(3-thiophenyl)-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-5-thiophen-3-yl-1<I>H</I>-indol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-5-thiophen-3-yl-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-methoxy-5-(trifluoromethyloxy)phenyl]methyl]-3-methyl-5-thiophen-3-yl-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-methoxy-5-(trifluoromethoxy)benzyl]-3-methyl-5-(3-thienyl)oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18F3NO3S/c1-21(11-15-9-16(29-22(23,24)25)4-6-19(15)28-2)17-10-13(14-7-8-30-12-14)3-5-18(17)26-20(21)27/h3-10,12H,11H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IOBCNVHYRDSUPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
433.09594910

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

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

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

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.09594910

> <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>
1  27  8
1  28  8
10  13  8
10  16  8
13  17  8
15  20  8
15  21  8
16  18  8
17  19  8
18  19  8
20  24  8
21  23  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
9  14  3

$$$$