58448973
  -OEChem-05062413122D

 50 53  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4282    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962   -0.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3744   -0.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    2.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4282   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3744    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    2.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    3.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622    1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    1.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5780    0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580    0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  2  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58448973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAsWIAAAAAAAFgB+AAAHgAQAAAADIzBnwQ/sJ9MGACoA7d3dACCgC03EqAJ2CG4dNiIaHrA3bGUIIhogwLIyOccicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-oxo-ethyl]-2-pyridyl]-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,6-dimethyl-6-[4-[2-(2-methyl-6-imidazo[1,2-a]pyrazinyl)-2-oxoethyl]-2-pyridinyl]-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]pyridin-2-yl]-5<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]pyridin-2-yl]-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3,6-dimethyl-6-[4-[2-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-oxidanylidene-ethyl]pyridin-2-yl]-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-6-[4-[2-keto-2-(2-methylimidazo[1,2-a]pyrazin-6-yl)ethyl]-2-pyridyl]-3,6-dimethyl-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N7O2/c1-12-10-27-11-14(23-9-17(27)24-12)15(28)6-13-4-5-22-16(7-13)20(2)8-18(29)26(3)19(21)25-20/h4-5,7,9-11H,6,8H2,1-3H3,(H2,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZETJTYPEIUDKNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
391.17567294

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C=C(N=CC2=N1)C(=O)CC3=CC(=NC=C3)C4(CC(=O)N(C(=N4)N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2C=C(N=CC2=N1)C(=O)CC3=CC(=NC=C3)C4(CC(=O)N(C(=N4)N)C)C

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.17567294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  3
12  16  8
16  17  8
17  20  8
20  21  8
23  24  8
25  28  8
26  27  8
5  12  8
5  21  8
7  24  8
7  25  8
7  26  8
8  23  8
8  28  8
9  25  8
9  27  8

$$$$