2519
  -OEChem-02210610382D

 24 25  0     0  0  0  0  0  0999 V2000
    5.8550    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCwc8AAAAAAAAAAAAAAAAAAYAEAACwAAAAAAAABWAAAHgAAgAAAAAABCAgAsAcElgAQDBdxBwGogIAAdKAQFy2oAVABSIBAVCBIQAgIiAAUAEAiBwAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
1,3,7-trimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,7-trimethylpurine-2,6-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

> <PUBCHEM_CACTVS_XLOGP>
-0.628

> <PUBCHEM_OPENEYE_MF>
C8H10N4O2

> <PUBCHEM_OPENEYE_MW>
194.191

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

> <PUBCHEM_CACTVS_TPSA>
58.44

> <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_SUBSTANCE_ID>
9684

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C07481

> <PUBCHEM_SUBSTANCE_SYNONYM>
58-08-2
C07481
Caffeine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
58-08-2

> <PUBCHEM_XREF_EXT_ID>
C07481

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C07481

> <PUBCHEM_CID_ASSOCIATIONS>
2519  1

> <PUBCHEM_BONDANNOTATIONS>
4  10  8
4  9  8
5  10  8
5  6  8
5  7  8
6  11  8
6  9  8
7  12  8
8  11  8
8  12  8

$$$$