24898341
  -OEChem-05142401502D

 48 49  0     0  0  0  0  0  0999 V2000
    3.0000   -3.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    3.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -5.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -5.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -4.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.6870    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 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  7 19  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 37  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24898341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwQQQAAADCjFWBSzwILAAAKIAiRCUHDCAAAhAgAIiIAIZIiIICLA0ZGEIAholgLIyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-isopropylsulfonyl-4-piperidyl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-propan-2-ylsulfonyl-4-piperidinyl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-isopropylsulfonyl-4-piperidyl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22F3N3O3S/c1-11(2)26(24,25)22-9-7-14(8-10-22)21-15(23)20-13-5-3-12(4-6-13)16(17,18)19/h3-6,11,14H,7-10H2,1-2H3,(H2,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UWYCQAWAVUDULH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
393.13339723

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.13339723

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$