4135856
  -OEChem-05211305452D

 45 47  0     0  0  0  0  0  0999 V2000
    4.6397   -3.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -1.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008    1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    3.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -1.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -0.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -2.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -2.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239   -2.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    1.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177    0.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    1.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4914    2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    1.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -2.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -3.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -3.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663    2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    3.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  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
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4135856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgBgAAAHgAAAAAACAjBlgQDsBcMEACoAQdwdACAgC0HEKABUAGoVECASApAyCAUAIgIByLAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-amyl-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N5O2/c1-4-5-6-8-19-9-7-10-20-11-12(16-14(19)20)17(2)15(22)18(3)13(11)21/h4-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GULREXMAIJNIBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
305.185175

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
305.37542

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1CCCN2C1=NC3=C2C(=O)N(C(=O)N3C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1CCCN2C1=NC3=C2C(=O)N(C(=O)N3C)C

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.185175

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  17  8
4  11  8
4  13  8
5  11  8
5  14  8
6  14  8
6  18  8
7  17  8
7  18  8

$$$$