1908
  -OEChem-05132407042D

 35 37  0     0  0  0  0  0  0999 V2000
   10.1279   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    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
    7.1279   -0.0000    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
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4379   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgQQCAAADAiB3wQzsZfJkIKoAydydHDCgG2nEKAJmTmoVNiIaKrA2TGUIIhohyLIiGcQgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-dimethyl-2,6-dioxo-7<I>H</I>-purin-8-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LXJSJIXZOAMHTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
336.05284067

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.05284067

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
10  13  8
11  12  8
11  14  8
15  18  8
15  19  8
18  22  8
19  23  8
21  22  8
21  23  8
7  12  8
7  16  8
8  11  8
8  13  8
9  14  8
9  16  8

$$$$