1286771
  -OEChem-05082400352D

 38 40  0     0  0  0  0  0  0999 V2000
    8.8600   -0.8281    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    2.8282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    1.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    2.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    0.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292    1.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1286771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAEEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgJAAAAAHArBniQzsJcMEACoAydydACCgC0nFaAJ2AGoVsiIaCrB2zGUIIhohyLIiGcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-prop-2-enylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-prop-2-enylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-prop-2-enylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-bromanyl-7-[(2-chlorophenyl)methyl]-3-methyl-1-prop-2-enyl-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-8-bromo-7-(2-chlorobenzyl)-3-methyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14BrClN4O2/c1-3-8-21-14(23)12-13(20(2)16(21)24)19-15(17)22(12)9-10-6-4-5-7-11(10)18/h3-7H,1,8-9H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GJAGHPBEPHYTHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
407.99887

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14BrClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)CC=C)N(C(=N2)Br)CC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)CC=C)N(C(=N2)Br)CC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.99887

> <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>
15  18  8
15  19  8
18  21  8
19  22  8
21  23  8
22  23  8
5  14  8
5  9  8
6  10  8
6  13  8
7  12  8
7  13  8
8  10  8
8  14  8
9  10  8
9  12  8

$$$$