60167873
  -OEChem-05062405142D

 56 59  0     0  0  0  0  0  0999 V2000
    9.6448    0.3512    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
    7.9128    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
    3.4782   -2.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3512    0.0000 N   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
   11.3769   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -0.2828    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
   12.2429   -1.1488    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
   12.2429    0.8512    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
   13.1090    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
    8.7788    1.8512    0.0000 C   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
    9.6448    2.3512    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
    7.9128    2.3512    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
    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
    2.6691   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4739   -2.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209   -2.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478   -1.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478    0.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    0.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739   -0.5928    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
   12.2429    1.4712    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
   13.6459    0.6612    0.0000 H   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
    9.6448    2.9712    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
    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
    2.5402   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  2  0  0  0  0
  2 14  2  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADgjBGwQ/8JbIEACiAjZnZACChC0xkqAZ2KA4dJiIaOLA2dGUJAhogALIyCcQgMAPiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N6/c1-17-15-25-23(20-7-5-6-8-21(20)24(2,3)4)28-22(17)26-16-18-9-11-19(12-10-18)30-14-13-27-29-30/h5-15H,16H2,1-4H3,(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VXNPPGHDTSFULZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
398.22189485

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N6

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

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

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

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.22189485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  14  8
1  18  8
12  15  8
13  16  8
15  17  8
16  17  8
18  19  8
19  21  8
2  14  8
2  21  8
22  24  8
22  25  8
24  27  8
25  28  8
26  27  8
26  28  8
29  30  8
4  29  8
4  5  8
5  6  8
6  30  8
8  12  8
8  13  8

$$$$