124218
  -OEChem-05082400512D

 19 21  0     0  0  0  0  0  0999 V2000
    4.6660    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709    0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -0.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzoAAAAAAAAAAAAAAAAAAAAWAAAAAgQAAAAAAAAECBgAAAHgAQAAAACAjBlgQFsBfJkACoATd3dACAgC2XEqAJUYG4VFCASAhASSAUAIgIAwJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyrimido[1,2-a]purin-10-one

> <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrimido[1,2-a]purin-10-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-pyrimido[1,2-a]purin-10-one

> <PUBCHEM_IUPAC_NAME>
1H-pyrimido[1,2-a]purin-10-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrimido[1,2-a]purin-10-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pyrimido[1,2-a]purin-10-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
ZREGNVKUSNORFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
187.04940980

> <PUBCHEM_MOLECULAR_FORMULA>
C8H5N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
187.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN2C(=O)C3=C(N=CN3)N=C2N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN2C(=O)C3=C(N=CN3)N=C2N=C1

> <PUBCHEM_CACTVS_TPSA>
73.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.04940980

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
13  14  8
2  10  8
2  11  8
2  8  8
3  12  8
3  7  8
4  10  8
4  9  8
5  12  8
5  9  8
6  10  8
6  14  8
7  8  8
7  9  8

$$$$