1329
  -OEChem-10101305022D

 46 48  0     0  0  0  0  0  0999 V2000
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3988    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3988    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    1.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -0.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999   -0.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    2.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5277   -0.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154    0.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154    1.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5277    1.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  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 17  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 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAeIAAAAsAAAAAAAAAFgBgAAAHgAQAAAADQjBlwQDsBfJkACoAQdwdACAgC2HEKABEQG4VECASApAyCAUAIgIFyLAAGEQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
FFBDFADSZUINTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
304.189926

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.38736

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.189926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7

> <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  17  8
6  15  8
6  17  8

$$$$