2265
  -OEChem-05102423532D

 26 28  0     0  0  0  0  0  0999 V2000
    4.4487   -0.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    3.0709    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1724    1.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    2.0928    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -2.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -2.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   2  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzsABAAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAFgB/gAAHAQUAAAACAgBVwQH8b/d0AihAQZhZwCA0C3RGLAhUbQoVBKASABgSEAUBAwIAIJgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3-methyl-5-nitro-4-imidazolyl)thio]-7H-purine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7<I>H</I>-purine

> <PUBCHEM_IUPAC_NAME>
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3-methyl-5-nitro-imidazol-4-yl)thio]-7H-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
LMEKQMALGUDUQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
277.03819367

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7N7O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
277.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.03819367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  16  8
10  19  8
11  14  8
12  13  8
12  16  8
4  11  8
4  15  8
5  12  8
5  18  8
6  14  8
6  15  8
7  13  8
7  19  8
8  16  8
8  18  8

$$$$