3433
  -OEChem-04262405092D

 31 33  0     0  0  0  0  0  0999 V2000
    3.4782   -2.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    1.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  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>
3433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB4AAAHgAQAAAACAzhlwYztJfJlECoAa9y9ACCiC2nMKAJmQG+XMiObjrE/TuXGajs1zPYqeaYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-furylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-furanylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(furan-2-ylmethyl)-1,8-dimethyl-7<I>H</I>-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-furfuryl)-1,8-dimethyl-7H-purine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
KGQZGCIVHYLPBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
260.09094026

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
260.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.09094026

> <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>
1  14  8
1  19  8
14  17  8
17  18  8
18  19  8
4  11  8
4  8  8
5  11  8
5  12  8
6  13  8
6  9  8
7  13  8
7  8  8
8  9  8
9  12  8

$$$$