216466
  -OEChem-10101305022D

 62 65  0     0  0  0  0  0  0999 V2000
   12.8600    2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.8600    0.7500    0.0000 C   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
    8.1529   -1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6011    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0667    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3596   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.7500    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
   11.3600    1.6160    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
   12.3600    1.6160    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
    4.5981    0.2500    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
    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
   11.5408   -0.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4245    0.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    2.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -1.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216   -1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299   -1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4676    2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7773    1.8281    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
   13.4800    2.4820    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 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgBgAAAHgAQCAAADgjBlwQDuBfJkgCoAQfwfACAgC2HEKABEQGoVECASBpAyCAUQIgMByLAAGGYyOCPAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]-1-bicyclo[2.2.2]octanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(2,6-diketo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZWTVVWUOTJRXKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
416.242356

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
416.51388

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CCC(CC3)(CC4)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CCC(CC3)(CC4)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.242356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  23  8
5  18  8
5  20  8
6  18  8
6  21  8
7  21  8
7  24  8
8  23  8
8  24  8

$$$$