58449010
  -OEChem-05142422122D

 48 51  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   -0.4325    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
    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
   11.4282    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
   12.3744    0.8722    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
   12.3744   -0.7372    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
    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
   12.5670   -1.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5780    0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58449010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAsWIAAAAAAAFgB+AAAHgAQAAAADIzBngQ/0LdMGACoA7V3dACCgCk3AqAJ2CG4ZNiIaPrA3fGUJQhogwLIyaccicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,6-dimethyl-6-[4-[2-oxo-2-(3-pyrrolo[1,2-c]pyrimidinyl)ethyl]-2-pyridinyl]-5H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3,6-dimethyl-6-[4-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-ylethyl)pyridin-2-yl]-5<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-3,6-dimethyl-6-[4-(2-oxo-2-pyrrolo[1,2-c]pyrimidin-3-ylethyl)pyridin-2-yl]-5H-pyrimidin-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N6O2/c1-20(11-18(28)25(2)19(21)24-20)17-9-13(5-6-22-17)8-16(27)15-10-14-4-3-7-26(14)12-23-15/h3-7,9-10,12H,8,11H2,1-2H3,(H2,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RDARYYAAODHQHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
376.16477390

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(=O)N(C(=N1)N)C)C2=NC=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(=O)N(C(=N1)N)C)C2=NC=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.16477390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  15  8
15  16  8
16  19  8
19  20  8
22  24  8
23  24  8
23  25  8
25  28  8
27  28  8
5  11  8
5  20  8
7  23  8
7  26  8
7  27  8
8  22  8
8  26  8
9  12  3

$$$$