9956119
  -OEChem-05112400312D

 50 53  0     0  0  0  0  0  0999 V2000
    8.0413    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    2.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    3.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0423   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 14  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  3  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9956119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wAAGAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB/AAAHAIQAAAADArBHyQ/sJbJkACwBzZnZACigC2xF6AJ2aA4dpiI6OLB29GUJAhokALIyC8QgMAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethylamino]-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1<I>H</I>-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
AQGNHMOJWBZFQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
464.1031480

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18Cl2N8

> <PUBCHEM_MOLECULAR_WEIGHT>
465.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.1031480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  12  8
11  18  8
15  20  8
15  21  8
19  22  8
20  25  8
21  26  8
23  28  8
25  27  8
26  27  8
28  29  8
29  30  8
30  31  8
4  14  8
4  19  8
5  12  8
5  17  8
7  17  8
7  18  8
8  14  8
8  22  8
9  23  8
9  31  8

$$$$