71250546
  -OEChem-05102419212D

 51 53  0     1  0  0  0  0  0999 V2000
    2.8660   -6.0000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    6.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 24  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 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71250546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQAAAADCjB2BQywYPAAAKIAiVSUGDCAEAhAgAIiJmIZIgIYCLAkbGUIAhglgDIyAcQgAAOAAQAQAAAAAAACACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]benzenesulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[1-oxo-2-[3-(trifluoromethyl)anilino]propyl]-1-piperazinyl]benzenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]benzenesulfinate

> <PUBCHEM_IUPAC_NAME>
4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]benzenesulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[2-[[3-(trifluoromethyl)phenyl]amino]propanoyl]piperazin-1-yl]benzenesulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazino]benzenesulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22F3N3O3S/c1-14(24-16-4-2-3-15(13-16)20(21,22)23)19(27)26-11-9-25(10-12-26)17-5-7-18(8-6-17)30(28)29/h2-8,13-14,24H,9-12H2,1H3,(H,28,29)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
HTCMQAMYGGAJDR-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
440.12557220

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21F3N3O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)[O-])NC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)[O-])NC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.12557220

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
16  18  3
17  19  8
17  20  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$