
 CHEMBL41196

 50 54  0  0  0  0  0  0  0  0999 V2000
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    0.0188   -1.3167    2.7254 C   0  0  0  0  0
   -0.5586   -2.2921    3.5175 C   0  0  0  0  0
   -0.8095   -1.8570    4.8573 C   0  0  0  0  0
   -0.3170   -0.5819    5.0693 C   0  0  0  0  0
    0.3160    0.1067    3.6496 S   0  0  0  0  0
   -0.4771    0.1772    6.3748 C   0  0  0  0  0
   -1.6905   -0.5042    7.1045 C   0  0  0  0  0
   -1.8773    0.1172    8.4868 C   0  0  0  0  0
   -0.6640   -0.0939    9.3787 C   0  0  0  0  0
    0.6528    0.1541    8.6821 C   0  0  0  0  0
    1.7993    0.2526    9.4956 C   0  0  0  0  0
    3.0513    0.4613    8.9286 C   0  0  0  0  0
    3.1742    0.5733    7.5506 C   0  0  0  0  0
    2.0474    0.4735    6.7316 C   0  0  0  0  0
    0.7685    0.2365    7.2737 C   0  0  0  0  0
    4.4085    0.7874    7.0029 O   0  0  0  0  0
    4.1623    0.5606    9.7173 O   0  0  0  0  0
   -1.5272   -1.9820    7.2074 N   0  0  0  0  0
   -1.5909   -2.6251    5.8846 C   0  0  0  0  0
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   -2.7853   -2.6198   -0.7697 H   0  0  0  0  0
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    0.9002   -3.4650    1.2701 H   0  0  0  0  0
    1.0170   -2.6898   -0.2981 H   0  0  0  0  0
    1.4469   -0.9771    1.2129 H   0  0  0  0  0
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    0.0710   -0.1881   -0.5437 H   0  0  0  0  0
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   -0.6608   -1.1224    9.7610 H   0  0  0  0  0
   -0.7524    0.5719   10.2462 H   0  0  0  0  0
    1.6964    0.1656   10.5736 H   0  0  0  0  0
    2.1762    0.5890    5.6625 H   0  0  0  0  0
    4.3284    0.7859    6.0364 H   0  0  0  0  0
    3.9005    0.4736   10.6457 H   0  0  0  0  0
   -0.5956   -2.1711    7.5829 H   0  0  0  0  0
   -2.6382   -2.6926    5.5672 H   0  0  0  0  0
   -1.2065   -3.6483    5.9646 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 25  1  0  0  0
  9 10  2  0  0  0
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 13 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL41196

>  <PubChem CID>
10546132

>  <Formula>
C21H25NO2S

>  <Molecular Weight>
355.496000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C2=CC3=C(S2)C4C(CCC5=CC(=C(C=C45)O)O)NC3

>  <Isomeric SMILES>
C1CCC(CC1)C2=CC3=C(S2)[C@@H]4[C@H](CCC5=CC(=C(C=C45)O)O)NC3

>  <InChI Std. ID>
InChI=1S/C21H25NO2S/c23-17-8-13-6-7-16-20(15(13)10-18(17)24)21-14(11-22-16)9-19(25-21)12-4-2-1-3-5-12/h8-10,12,16,20,22-24H,1-7,11H2/t16-,20-/m0/s1

>  <InChI Key>
RSAXYFBXTHUFBC-JXFKEZNVSA-N

