70680606
  -OEChem-05082403142D

 31 33  0     0  0  0  0  0  0999 V2000
    5.7240   -3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -3.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771   -2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    3.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    3.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  2  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHgAQAAAADAzBnwQ/0LdMGACoA7Z3ZACCgCk3AqAJ2CG4ZNiIKPLA3fGEJQhokALIyacYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-amino-1-pyrimidin-2-yl-indolizin-3-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[7-amino-1-(2-pyrimidinyl)-3-indolizinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(7-amino-1-pyrimidin-2-ylindolizin-3-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(7-amino-1-pyrimidin-2-ylindolizin-3-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(7-azanyl-1-pyrimidin-2-yl-indolizin-3-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[7-amino-1-(2-pyrimidyl)indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10(15)3-6-18(12)13/h2-8H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSDYTFPEBOCDIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
252.10111102

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
252.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.10111102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
11  14  8
12  14  8
17  19  8
18  19  8
2  11  8
2  6  8
2  8  8
4  13  8
4  17  8
5  13  8
5  18  8
6  10  8
6  7  8
7  9  8
8  9  8

$$$$