1917
  -OEChem-04182413012D

 34 36  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
    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
    3.7320   -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
    7.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    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
    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
    3.7320   -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
    6.8464   -0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -1.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679    1.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956   -1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834    0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.3940    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
    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 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAeIAAAAsAAAAAAAAAFgBgAAAHgAQAAAADQiBlwQDsBfJkACoAQdwdACAgC2HEKABEQG4VECASApAyCAUAIgIFyLAAGEQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-cyclopentyl-1,3-dimethyl-7<I>H</I>-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
SCVHFRLUNIOSGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
248.12732577

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.12732577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  14  8
13  15  8
3  12  8
3  13  8
4  12  8
4  14  8
5  14  8
5  16  8
6  15  8
6  16  8

$$$$