909915
  -OEChem-04262412342D

 33 35  0     0  0  0  0  0  0999 V2000
    3.2320    0.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.2114    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3454    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    0.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    1.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    2.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    3.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    3.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
909915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAUAAAADAjBngQzsJfcUACpAydydwCCgC0nEKAJ2AGoVMiIaCrA2TGUIIhohyLIiGcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-benzyl-3-methyl-8-nitro-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-8-nitro-7-(phenylmethyl)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-benzyl-3-methyl-8-nitropurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-benzyl-3-methyl-8-nitropurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-8-nitro-7-(phenylmethyl)purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-benzyl-3-methyl-8-nitro-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N5O4/c1-16-10-9(11(19)15-13(16)20)17(12(14-10)18(21)22)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OUPVCASXISVAPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
301.08110385

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
301.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)NC1=O)N(C(=N2)[N+](=O)[O-])CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)NC1=O)N(C(=N2)[N+](=O)[O-])CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.08110385

> <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>
10  11  8
10  14  8
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  10  8
5  13  8
6  11  8
6  16  8
7  11  8
7  13  8
8  14  8
8  16  8

$$$$