2519
  -OEChem-09071709552D

 24 25  0     0  0  0  0  0  0999 V2000
    3.7320    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
    3.7320   -1.0000    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
    2.8660    0.5000    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
    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
    3.7320    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
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7552    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
    6.7479    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.0000    0.0000 H   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
    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
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAAAAAACAgBlgQHsBcMEACoAQdxdACAgC0XEKABUAGoVECASAhASCAUAIgIByJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caffeine

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

> <PUBCHEM_IUPAC_INCHIKEY>
RYYVLZVUVIJVGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
194.08

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.194

> <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>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.08

> <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>
3  10  8
3  8  8
4  11  8
4  7  8
5  10  8
5  9  8
6  11  8
6  8  8
7  8  8
7  9  8

$$$$