60167880
  -OEChem-04252401062D

 53 56  0     0  0  0  0  0  0999 V2000
    7.9128    0.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -1.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909   -1.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309   -1.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548    0.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348   -0.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    1.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6459   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6459    0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    3.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 53  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADQjBHwQ/sJbKEACiAzZnZACChC0xkqAZ+KA4dJiIaKLA2VGEJAhogALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-triazol-4-yl)phenyl]methyl]-4-pyrimidinamine

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

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(2H-triazol-4-yl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N6/c1-15(2)19-6-4-5-7-20(19)23-24-12-16(3)22(27-23)25-13-17-8-10-18(11-9-17)21-14-26-29-28-21/h4-12,14-15H,13H2,1-3H3,(H,24,25,27)(H,26,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HHAWHHVAIQFUCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
384.20624479

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N6

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=NNN=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=NNN=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.20624479

> <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>
12  17  8
14  20  8
15  19  8
17  20  8
18  22  8
18  23  8
19  21  8
2  13  8
2  15  8
22  26  8
23  27  8
24  26  8
24  27  8
28  29  8
3  13  8
3  21  8
4  28  8
4  5  8
5  6  8
6  29  8
8  12  8
8  9  8
9  14  8

$$$$