596364
  -OEChem-05102405222D

 20 21  0     0  0  0  0  0  0999 V2000
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 N   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   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    1.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    1.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  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 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
596364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAADADBmgQvsJLJkACoAhN3dACCgCm1ACAB2aEoRNiIIFhAzYEEAYhIAALAQWAEAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-5-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N4O/c1-3-2-9-5-4(3)6(12)11-7(8)10-5/h2H,1H3,(H4,8,9,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
AYVRAXSWHNOEEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
164.06981089

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
164.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CNC2=C1C(=O)N=C(N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CNC2=C1C(=O)N=C(N2)N

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.06981089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2  7  8
2  9  8
3  12  8
3  7  8
4  10  8
4  12  8
6  10  8
6  7  8
6  8  8
8  9  8

$$$$