44825298
  -OEChem-04252409032D

 47 50  0     0  0  0  0  0  0999 V2000
    8.9282   -0.5530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.8130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    0.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099   -0.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2215   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6651   -2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHwQQQAAADAjB2BQwwYPAAAKIAiVSUHDCABAhAgAIiBkIZIgIYDLAlZGUIAhglADIyAcciICOAAQAwAACAAAACAGAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylindolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[3-(trifluoromethyl)phenyl]piperazino]sulfonyloxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18F3N3O3S/c20-19(21,22)14-2-1-3-15(12-14)24-6-8-25(9-7-24)29(27,28)16-4-5-17-13(10-16)11-18(26)23-17/h1-5,10,12H,6-9,11H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BVJMWXIGDMKQEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
425.10209710

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.10209710

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  18  8
15  19  8
16  22  8
16  23  8
17  18  8
17  20  8
19  24  8
20  24  8
22  26  8
23  27  8
26  28  8
27  28  8

$$$$