650250
  -OEChem-04262419382D

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    9.2208   -2.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -1.5250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -3.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128   -2.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128   -0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -3.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3080   -0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9528   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6189   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6189   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5878    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1461   -2.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9528   -3.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2297   -1.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8279   -0.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  2 15  1  0  0  0  0
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  5 21  1  0  0  0  0
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  7 13  1  0  0  0  0
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 14 41  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
650250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8aIEAAAAAAACR0AAAHgQQQAAADCzl3gazl5NIFAqkAyRiZHDC+LlhKjgJiLw+rJiNJqKk+RuGOCrs0BOKqCeQwMAOQIAABAAAQACBAAAIAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[4-(p-tolyl)thiazol-2-yl]-4-piperidyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[4-(4-methylphenyl)-2-thiazolyl]-4-piperidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[4-(p-tolyl)thiazol-2-yl]-4-piperidyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4S2/c1-16-2-4-17(5-3-16)20-15-31-23(24-20)26-10-8-18(9-11-26)25-32(27,28)19-6-7-21-22(14-19)30-13-12-29-21/h2-7,14-15,18,25H,8-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IYJMSEMFSSBVGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
471.12864863

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)NS(=O)(=O)C4=CC5=C(C=C4)OCCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)NS(=O)(=O)C4=CC5=C(C=C4)OCCO5

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.12864863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
16  17  8
16  19  8
17  21  8
18  20  8
19  23  8
2  15  8
2  20  8
21  22  8
22  23  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  15  8
9  18  8

$$$$