658877
  -OEChem-05132414532D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgJAAAABrAjBngQzsJcMEACoAydydACCgC0nEKQJ2AGoVOiIaCrA2TGUIIhohyLIincQgAAOAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3-bromophenyl)methyl]-8-chloro-3,7-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3-bromophenyl)methyl]-8-chloro-3,7-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3-bromophenyl)methyl]-8-chloro-3,7-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
1-[(3-bromophenyl)methyl]-8-chloro-3,7-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3-bromophenyl)methyl]-8-chloranyl-3,7-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-bromobenzyl)-8-chloro-3,7-dimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12BrClN4O2/c1-18-10-11(17-13(18)16)19(2)14(22)20(12(10)21)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GIFNEFRXIUPPAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
381.98322

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12BrClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Br)C

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.98322

> <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>
14  18  8
14  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  11  8
5  13  8
6  10  8
6  13  8
7  15  8
7  9  8
8  10  8
8  15  8
9  10  8
9  11  8

$$$$