5479
  -OEChem-05142414542D

 29 29  0     0  0  0  0  0  0999 V2000
    3.6372   -1.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352    0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    2.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.5094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -2.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -3.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQEAAAAAADFQwSvsBccUAqhABInZ3BAgC0RErAhQAAYMAKASAAACAAQAAAIAIKgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

> <PUBCHEM_IUPAC_NAME>
1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-esylethyl)-2-methyl-5-nitro-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HJLSLZFTEKNLFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
247.06267708

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
247.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.06267708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13  15  8
6  12  8
6  13  8
7  12  8
7  15  8

$$$$