67409069
  -OEChem-05052420262D

 57 59  0     1  0  0  0  0  0999 V2000
    9.7942    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5000    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 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 40  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  0  0  0  0
 11 28  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 16  1  1  0  0  0
 12 33  1  0  0  0  0
 13 15  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 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  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  2  0  0  0  0
 21 26  1  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
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67409069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2BQywYPAAAKIAiVSUHDCABAhAgAIiJmIZIgIYCrA0bGUIAhglgDIyAcQgAAOGAAAAAAAAAAwAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-[4-(dimethylamino)benzyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25F3N4O3S/c1-27(2)17-7-3-15(4-8-17)13-26-20(29)19-14-25-11-12-28(19)32(30,31)18-9-5-16(6-10-18)21(22,23)24/h3-10,19,25H,11-14H2,1-2H3,(H,26,29)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JQZJWFNNVZPSKI-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
470.15994633

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25F3N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
470.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)CNC(=O)C2CNCCN2S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)CNC(=O)[C@H]2CNCCN2S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
90.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.15994633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  16  5
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  29  8
26  30  8
28  29  8
28  30  8

$$$$