60167866
  -OEChem-04262408172D

 47 50  0     0  0  0  0  0  0999 V2000
    9.6448   -0.6488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.1488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6459    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6459   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADAjBGxQ/8JbIEACiAjZnZACChC0xkqAZ2KA4dJiIaOLA2dGUJAhogALIyCcQgIAOiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(difluoromethyl)phenyl]-5-methyl-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(difluoromethyl)phenyl]-5-methyl-N-[[4-(1-triazolyl)phenyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(difluoromethyl)phenyl]-5-methyl-<I>N</I>-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[2-(difluoromethyl)phenyl]-5-methyl-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[bis(fluoranyl)methyl]phenyl]-5-methyl-N-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[2-(difluoromethyl)phenyl]-5-methyl-pyrimidin-4-yl]-[4-(triazol-1-yl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18F2N6/c1-14-12-24-21(18-5-3-2-4-17(18)19(22)23)27-20(14)25-13-15-6-8-16(9-7-15)29-11-10-26-28-29/h2-12,19H,13H2,1H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FTVAQPNJOHGXJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
392.15610092

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F2N6

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(F)F

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.15610092

> <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  15  8
10  16  8
11  13  8
12  18  8
12  22  8
13  21  8
15  19  8
16  20  8
17  19  8
17  20  8
18  24  8
22  26  8
24  27  8
26  27  8
28  29  8
4  11  8
4  14  8
5  28  8
5  7  8
6  14  8
6  21  8
7  8  8
8  29  8

$$$$