3610074
  -OEChem-05211322412D

 43 46  0     0  0  0  0  0  0999 V2000
    3.3823   -1.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -1.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    0.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7616   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9228    0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -2.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -2.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438   -2.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -2.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176    0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    1.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    2.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0879   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636   -2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -1.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134   -0.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5128    0.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322    0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  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 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3610074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAWAFgBwAAAHgAAAAAADAjBngQz8JcMEACoAydydACCgC0nEqAJ2AGodMiIaCrA2bGUIIhohyLIyGcQgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurin[7,8-a]imidazole-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N5O2/c1-10-5-6-12(9-11(10)2)21-7-8-22-13-14(18-16(21)22)19(3)17(24)20(4)15(13)23/h5-6,9H,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
DNGLJUFPDDCRSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
325.153875

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.36506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N2CCN3C2=NC4=C3C(=O)N(C(=O)N4C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N2CCN3C2=NC4=C3C(=O)N(C(=O)N4C)C)C

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.153875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  12  8
11  14  8
13  16  8
13  17  8
16  18  8
17  21  8
18  20  8
20  21  8
3  10  8
3  11  8
5  10  8
5  12  8
6  12  8
6  15  8
7  14  8
7  15  8

$$$$