70680658
  -OEChem-05092416232D

 41 43  0     0  0  0  0  0  0999 V2000
    3.0000    2.5352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.5352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    5.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    5.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -3.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -5.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -6.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -5.1708    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  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680658

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiDw4JJiIIKKgmRGEIAhokQKoiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-thiomorpholinosulfonylphenyl)thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-2-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-thiomorpholinosulfonylphenyl)thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3O3S3/c1-11(19)16-15-17-14(10-23-15)12-2-4-13(5-3-12)24(20,21)18-6-8-22-9-7-18/h2-5,10H,6-9H2,1H3,(H,16,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
HLZOPYLGLSPNKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
383.04320493

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCSCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCSCC3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.04320493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
20  21  8
3  21  8
3  22  8
8  20  8
8  22  8

$$$$