9931215
  -OEChem-05052412092D

 44 46  0     0  0  0  0  0  0999 V2000
    4.5981    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.0600    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 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9931215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHQQQAAAADAjBXhSzkZbIEAqgAyRiZHDCgCkhCrAJmLg4ZJiIKKLg2dGEJAhogAJIyCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LJNRMZTVMWCJOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
407.09153242

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NC(=N2)NCC3=CC=CC=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NC(=N2)NCC3=CC=CC=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.09153242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  13  8
10  14  8
11  15  8
11  16  8
12  18  8
13  15  8
14  16  8
18  20  8
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8
8  12  8
8  19  8
9  19  8
9  20  8

$$$$