64627
  -OEChem-05062415152D

 54 58  0     1  0  0  0  0  0999 V2000
    7.5346    1.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725   -1.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -0.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    3.4377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3080    0.9551    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4207    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    2.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    0.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    2.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    4.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    2.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    1.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    2.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -2.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -0.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    0.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -3.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -1.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -3.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -3.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -3.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845   -1.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659   -1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  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
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAeMEAAA8YIAAAAAAAFgBgAAAHgAQAAAADwjBlwQDsBfJkACoAQdwdACAgC2HEKABEQGoVECASApAyCAUAIgIByLAAGEQgMAPgAAAAAAAAAAAAAQAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dipropyl-8-(3-tricyclo[3.3.1.0<SUP>3,7</SUP>]nonanyl)-7<I>H</I>-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
PJBFVWGQFLYWCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
356.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
356.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  15  3
17  18  8
17  19  8
3  16  8
3  17  8
4  16  8
4  18  8
5  18  8
5  20  8
6  19  8
6  20  8
9  15  3

$$$$