70901818
  -OEChem-05132411572D

 44 47  0     0  0  0  0  0  0999 V2000
    5.2567   -4.0876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -2.3555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    2.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -3.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -5.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    5.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    5.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 17  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 32  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 21 26  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70901818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADAjBHhQ90JbIEACiAzRnZACChC0xkqAZ2KA4dJiIaOLA2dGUJAhogALIyCcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-phenyl-4-triazolyl)methyl]-4-[2-(trifluoromethyl)phenyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-phenyltriazol-4-yl)methyl-[4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15F3N6/c21-20(22,23)17-9-5-4-8-16(17)18-10-11-24-19(26-18)25-12-14-13-29(28-27-14)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FJIIHJXYANGYRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
396.13102899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15F3N6

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C=C(N=N2)CNC3=NC=CC(=N3)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C=C(N=N2)CNC3=NC=CC(=N3)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.13102899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
10  18  8
12  19  8
13  21  8
14  15  8
16  24  8
16  25  8
18  22  8
19  23  8
21  26  8
22  23  8
24  27  8
25  28  8
27  29  8
28  29  8
4  15  8
4  8  8
6  13  8
6  17  8
7  14  8
7  8  8
9  17  8
9  26  8

$$$$