25069816
  -OEChem-05122421422D

 49 50  0     0  0  0  0  0  0999 V2000
    3.0000   -4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.6900    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  9  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 20  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  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 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25069816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwQQQAAACCzF0BSzxoLABAKIACRCUHDCCAAhIgAIiIAObIiMJiLE8ZuEMChs1hPI6CewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22F3N3O4S/c1-11(2)27(24,25)22-9-7-13(8-10-22)21-15(23)20-12-3-5-14(6-4-12)26-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3,(H2,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BFHZANLWUWANDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
409.12831185

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22F3N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

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

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

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.12831185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$