
 CHEMBL309518

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.5581   -0.5507    2.6980 C   0  0  0  0  0
    3.3111   -0.1917    2.4132 S   0  0  0  0  0
    3.2753    1.5704    2.6769 C   0  0  0  0  0
    2.9758    2.4279    1.6109 C   0  0  0  0  0
    2.9662    3.7926    1.8541 C   0  0  0  0  0
    3.2507    4.2899    3.1186 C   0  0  0  0  0
    3.5559    3.4712    4.1891 C   0  0  0  0  0
    3.5691    2.0926    3.9548 C   0  0  0  0  0
    3.1568    6.0283    3.1322 S   0  0  0  0  0
    4.4835    6.5579    3.3362 O   0  0  0  0  0
    2.0103    6.4116    3.9208 O   0  0  0  0  0
    2.7683    6.1073    1.4980 N   0  0  0  0  0
    2.6680    4.8476    0.8700 C   0  0  0  0  0
    2.3749    4.6538   -0.2941 O   0  0  0  0  0
    2.5154    7.4060    0.8748 C   0  0  0  0  0
    1.0193    7.6996    0.8749 C   0  0  0  0  0
    0.6934    8.9948    0.1251 C   0  0  0  0  0
   -0.7868    9.3518    0.3156 C   0  0  0  0  0
   -1.2588   10.5699   -0.3858 N   0  0  0  0  0
   -0.4122   11.7284   -0.0624 C   0  0  0  0  0
   -0.9890   13.0966   -0.4377 C   0  0  0  0  0
   -2.4801   13.2864   -0.1411 C   0  0  0  0  0
   -3.2589   12.0495   -0.5845 C   0  0  0  0  0
   -2.6681   10.7734   -0.0062 C   0  0  0  0  0
   -2.8193   13.7176    1.2215 N   0  0  0  0  0
   -3.9040   14.5274    1.5178 C   0  0  0  0  0
   -4.8102   15.1915    0.7174 C   0  0  0  0  0
   -5.8181   15.9240    1.3556 C   0  0  0  0  0
   -5.9008   15.9701    2.7599 C   0  0  0  0  0
   -4.9746   15.2857    3.5474 C   0  0  0  0  0
   -3.9894   14.5763    2.8936 C   0  0  0  0  0
   -3.0161   13.8286    3.5186 O   0  0  0  0  0
   -2.3204   13.2713    2.4383 C   0  0  0  0  0
   -1.4022   12.4879    2.6247 O   0  0  0  0  0
    1.3822   -1.6201    2.5549 H   0  0  0  0  0
    0.9314    0.0025    1.9930 H   0  0  0  0  0
    1.2753   -0.2845    3.7202 H   0  0  0  0  0
    2.7592    2.0446    0.6171 H   0  0  0  0  0
    3.7780    3.8788    5.1706 H   0  0  0  0  0
    3.8129    1.4179    4.7747 H   0  0  0  0  0
    2.9068    7.3946   -0.1489 H   0  0  0  0  0
    3.0600    8.1949    1.4064 H   0  0  0  0  0
    0.6673    7.7759    1.9113 H   0  0  0  0  0
    0.4686    6.8674    0.4196 H   0  0  0  0  0
    0.9203    8.8770   -0.9408 H   0  0  0  0  0
    1.3337    9.7943    0.5144 H   0  0  0  0  0
   -0.9751    9.4509    1.3941 H   0  0  0  0  0
   -1.3872    8.5017   -0.0341 H   0  0  0  0  0
    0.5290   11.6281   -0.6190 H   0  0  0  0  0
   -0.1219   11.7232    0.9891 H   0  0  0  0  0
   -0.3973   13.8910    0.0326 H   0  0  0  0  0
   -0.8534   13.2161   -1.5224 H   0  0  0  0  0
   -2.7933   14.1157   -0.7888 H   0  0  0  0  0
   -4.3142   12.1296   -0.2982 H   0  0  0  0  0
   -3.2378   11.9855   -1.6808 H   0  0  0  0  0
   -2.7920   10.7783    1.0834 H   0  0  0  0  0
   -3.2612    9.9311   -0.3850 H   0  0  0  0  0
   -4.7608   15.1602   -0.3643 H   0  0  0  0  0
   -6.5509   16.4647    0.7603 H   0  0  0  0  0
   -6.6952   16.5409    3.2361 H   0  0  0  0  0
   -5.0279   15.3027    4.6301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 27 58  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL309518

>  <PubChem CID>
19085858

>  <Formula>
C24H27N3O5S2

>  <Molecular Weight>
501.616000

>  <IUPAC Name>
3-[1-[4-(5-methylsulfanyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CSC1=CC2=C(C=C1)S(=O)(=O)N(C2=O)CCCCN3CCC(CC3)N4C5=CC=CC=C5OC4=O

>  <Isomeric SMILES>
CSC1=CC2=C(C=C1)S(=O)(=O)N(C2=O)CCCCN3CCC(CC3)N4C5=CC=CC=C5OC4=O

>  <InChI Std. ID>
InChI=1S/C24H27N3O5S2/c1-33-18-8-9-22-19(16-18)23(28)26(34(22,30)31)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)32-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3

>  <InChI Key>
AACTUBFOGVFADC-UHFFFAOYSA-N

