55331658
  -OEChem-04182419152D

 53 56  0     1  0  0  0  0  0999 V2000
    4.9836    1.3232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -1.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6427    0.8847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    0.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697   -0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697   -2.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118   -0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.6187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1591   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8533   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607   -0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    1.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574    0.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0545   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816    1.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -1.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3142   -1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3142   -0.9030    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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
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  9 36  1  0  0  0  0
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 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 16 19  1  0  0  0  0
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 25 29  2  0  0  0  0
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 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 45  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
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 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55331658

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgQQQAAADCzF3gezn5LIFAqsAyVydHDC+LlhKjkJiL22rJidZrKkuRu0MCps0RMOqCew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-methylsulfanyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-4-(methylthio)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzenesulfonamido)-<I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(phenylsulfonylamino)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-(methylthio)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O5S3/c1-30-10-9-16(24-32(26,27)15-5-3-2-4-6-15)20(25)23-21-22-17(12-31-21)14-7-8-18-19(11-14)29-13-28-18/h2-8,11-12,16,24H,9-10,13H2,1H3,(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SLHGBTYUSCTAEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
491.06433430

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
491.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.06433430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  17  8
11  21  8
12  13  3
16  18  8
16  19  8
18  27  8
19  28  8
20  23  8
20  25  8
21  26  8
22  23  8
22  24  8
24  29  8
25  29  8
27  30  8
28  30  8
3  17  8
3  26  8

$$$$