70287379
  -OEChem-04262423422D

 48 51  0     0  0  0  0  0  0999 V2000
    4.2690    6.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    1.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    3.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 23  2  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 30  3  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70287379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAjBnwQ9sJ/MGAC4Bzd3dACigC01EqAJ2KE4dNiI6PLAnZGUIQhokALIya8YicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[8-[2-[(5-cyano-2-pyridyl)amino]ethylamino]imidazo[1,2-a]pyrazin-6-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[8-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-imidazo[1,2-a]pyrazinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[8-[2-[(5-cyanopyridin-2-yl)amino]ethylamino]imidazo[1,2-a]pyrazin-6-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[8-[2-[(5-cyanopyridin-2-yl)amino]ethylamino]imidazo[1,2-a]pyrazin-6-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[8-[2-[(5-cyanopyridin-2-yl)amino]ethylamino]imidazo[1,2-a]pyrazin-6-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[8-[2-[(5-cyano-2-pyridyl)amino]ethylamino]imidazo[1,2-a]pyrazin-6-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N8O/c22-11-14-4-5-18(27-12-14)24-6-7-25-20-21-26-8-9-29(21)13-17(28-20)15-2-1-3-16(10-15)19(23)30/h1-5,8-10,12-13H,6-7H2,(H2,23,30)(H,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HKYREZSWUFMQPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
398.16035723

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(=O)N)C2=CN3C=CN=C3C(=N2)NCCNC4=NC=C(C=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(=O)N)C2=CN3C=CN=C3C(=N2)NCCNC4=NC=C(C=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.16035723

> <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>
10  11  8
13  14  8
16  19  8
16  20  8
17  18  8
19  21  8
2  11  8
2  14  8
2  17  8
20  22  8
21  24  8
22  24  8
23  25  8
25  27  8
27  28  8
28  29  8
4  10  8
4  13  8
5  11  8
5  18  8
7  23  8
7  29  8

$$$$