9930803
  -OEChem-05112410572D

 47 49  0     0  0  0  0  0  0999 V2000
    4.5981    4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   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
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    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
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  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   -0.5000    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
    5.4641    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   -2.0000    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
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   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
    5.2520   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    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
    5.2181    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.0000    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 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 39  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9930803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABwAAAHQQQAAAADCjBXhSzkZbIEAqgAyRiZHDCgCkhCrAJmLg4ZJiIKKLg2dGEJAhokAJIyCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl-[4-(4-mesylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SFTDLGJIDMULGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
399.12283255

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NC(=N2)NC3CCCCC3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NC(=N2)NC3CCCCC3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.12283255

> <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>
17  20  8
18  20  8
19  22  8
19  23  8
21  25  8
21  26  8
22  25  8
23  26  8
8  16  8
8  17  8
9  16  8
9  18  8

$$$$