801592
  -OEChem-05062418212D

 41 42  0     0  0  0  0  0  0999 V2000
    4.5981    0.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    3.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    4.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
801592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAQAAADQzB3gY/l5YIFAKgAzRnZHBCiD0xMqAB2Bo+eIiMbiLEORqUMCAswBNIqCeAwNAOsAABgAAQIABgAAMAACBAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-isopropyl-2-methoxy-4-methyl-phenyl)sulfonyl-4-methyl-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylimidazole

> <PUBCHEM_IUPAC_NAME>
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methoxy-4-methyl-5-propan-2-yl-phenyl)sulfonyl-4-methyl-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-isopropyl-2-methoxy-4-methyl-phenyl)sulfonyl-4-methyl-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O3S/c1-10(2)13-7-15(14(20-5)6-11(13)3)21(18,19)17-8-12(4)16-9-17/h6-10H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
JPQGNDCQMPXOGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
308.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1C(C)C)S(=O)(=O)N2C=C(N=C2)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1C(C)C)S(=O)(=O)N2C=C(N=C2)C)OC

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
12  13  8
17  19  8
5  17  8
5  18  8
6  18  8
6  19  8
8  10  8
8  11  8
9  11  8
9  12  8

$$$$