19146975
  -OEChem-04262417082D

 48 51  0     0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  3 41  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19146975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADCjBGgQ98JbIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-benzhydryl-N6-(2-pyridyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(diphenylmethyl)-N6-(2-pyridinyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-benzhydryl-6-<I>N</I>-pyridin-2-ylpyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME>
4-N-benzhydryl-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(diphenylmethyl)-N6-pyridin-2-yl-pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]-(2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N6/c23-19-21(27-18-13-7-8-14-24-18)25-15-26-22(19)28-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20H,23H2,(H2,24,25,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VIRVXMKLYNASDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
368.17494466

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N6

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=NC=NC(=C3N)NC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=NC=NC(=C3N)NC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.17494466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
11  16  8
12  17  8
13  18  8
14  19  8
15  20  8
16  21  8
17  22  8
18  21  8
19  22  8
2  10  8
2  23  8
24  25  8
25  26  8
26  28  8
27  28  8
5  20  8
5  23  8
6  24  8
6  27  8
8  11  8
8  13  8
9  12  8
9  14  8

$$$$