52584637
  -OEChem-05142400112D

 55 57  0     0  0  0  0  0  0999 V2000
    3.0000    5.0078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    5.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -1.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -5.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -5.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -4.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -4.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -6.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -7.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -5.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -5.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -7.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -6.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -4.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -3.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    7.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    6.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    6.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    7.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52584637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHgQQQAAADQiF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQIIiCcYiICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclohexyl-N-[4-[4-(dimethylsulfamoyl)phenyl]thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyclohexyl-N-[4-[4-(dimethylsulfamoyl)phenyl]-2-thiazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyclohexyl-<I>N</I>-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-cyclohexyl-N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclohexyl-N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclohexyl-N-[4-[4-(dimethylsulfamoyl)phenyl]thiazol-2-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O3S2/c1-23(2)28(25,26)17-11-9-16(10-12-17)18-14-27-20(21-18)22-19(24)13-8-15-6-4-3-5-7-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OMHYCPFIHWWXFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
421.14938408

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14938408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
19  22  8
2  18  8
2  22  8
20  25  8
20  26  8
21  23  8
21  24  8
23  25  8
24  26  8
7  18  8
7  19  8

$$$$