42427916
  -OEChem-04242406542D

 56 60  0     1  0  0  0  0  0999 V2000
    4.9836    0.5024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.0820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684    1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709   -0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709   -1.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.3978    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5494    0.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2131   -0.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4067    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9616    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7247   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7247   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2545   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    1.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    2.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    2.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248   -0.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587    0.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557   -1.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587   -2.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7154   -1.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7154   -0.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4829    1.2890    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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 32  1  0  0  0  0
  5 23  2  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 32  2  0  0  0  0
 28 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 56  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42427916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB0AAAHgQQQAAADCzF3gezn5LIFAqsAyVydHDC+LllKjkJiD0+rNidJrKkvRukMSpswROOqae42LOOMAABAAAAQABgAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-[[(2S)-2-methyl-1-piperidyl]sulfonyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-4-[[(2S)-2-methyl-1-piperidinyl]sulfonyl]benzamide

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

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-[(2S)-2-methylpiperidino]sulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O5S2/c1-15-4-2-3-11-26(15)33(28,29)18-8-5-16(6-9-18)22(27)25-23-24-19(13-32-23)17-7-10-20-21(12-17)31-14-30-20/h5-10,12-13,15H,2-4,11,14H2,1H3,(H,24,25,27)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMWSESKNJMHCMJ-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
485.10791319

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.10791319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  25  8
10  27  8
11  16  6
17  18  8
17  19  8
18  20  8
19  21  8
2  25  8
2  32  8
20  22  8
21  22  8
24  29  8
24  30  8
26  28  8
26  29  8
27  32  8
28  31  8
30  31  8

$$$$