46742345
  -OEChem-05062401472D

 55 58  0     0  0  0  0  0  0999 V2000
    6.3301   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 46  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46742345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAYAAAADgjBHwQ/sJbIEACiAzZnZACShC8xEqAd2KA4dJiIaOLAmZGUoAhoiALIyCcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-(2-pyridyl)-1,2,4-triazin-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-<I>tert</I>-butylphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine

> <PUBCHEM_IUPAC_NAME>
N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-tert-butylbenzyl)-[6-phenyl-3-(2-pyridyl)-1,2,4-triazin-5-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N5/c1-25(2,3)20-14-12-18(13-15-20)17-27-24-22(19-9-5-4-6-10-19)29-30-23(28-24)21-11-7-8-16-26-21/h4-16H,17H2,1-3H3,(H,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SKLXOVZCZWTTRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
395.21099582

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.21099582

> <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>
11  14  8
12  15  8
13  14  8
13  15  8
17  18  8
19  21  8
19  22  8
2  17  8
2  20  8
21  24  8
22  25  8
23  27  8
24  26  8
25  26  8
27  28  8
28  30  8
29  30  8
3  18  8
3  4  8
4  20  8
5  23  8
5  29  8
7  11  8
7  12  8

$$$$