1328
  -OEChem-10101305022D

 37 39  0     0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    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
    6.9939    0.2500    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
    7.9939    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAQAAAADAjBnwQzsJfJkACoAydydACCgC2nEKAJmSGoVNiIaKrA2TGUIIhohyLIiGcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diethyl-8-phenyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diethyl-8-phenyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
1,3-diethyl-8-phenyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diethyl-8-phenyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diethyl-8-phenyl-7H-purine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
LVSWNSHUTPWCNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
284.127326

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.31314

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.127326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  7  8
3  9  8
4  10  8
4  9  8
5  12  8
5  8  8
6  12  8
6  7  8
7  8  8
8  10  8

$$$$