
 CHEMBL290149

 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.9408   -4.2695    0.2204 C   0  0  0  0  0
   -1.4649   -4.1262    0.5697 C   0  0  0  0  0
   -0.9657   -2.6926    0.3937 C   0  0  0  0  0
   -1.8504   -1.6153    1.0444 C   0  0  0  0  0
   -3.3468   -1.8434    0.7784 C   0  0  0  0  0
   -3.8041   -3.2835    0.9971 C   0  0  0  0  0
   -1.5559   -1.4160    2.5199 C   0  0  0  0  0
   -1.5692   -2.3204    3.5680 C   0  0  0  0  0
   -1.2522   -1.7171    4.8238 C   0  0  0  0  0
   -0.9542   -0.3820    4.6708 C   0  0  0  0  0
   -1.1310    0.1599    3.0790 S   0  0  0  0  0
   -0.5111    0.4759    5.8036 C   0  0  0  0  0
    0.4297   -0.2636    6.6530 N   0  0  0  0  0
    0.0493   -1.6670    6.9807 C   0  0  0  0  0
   -1.1280   -2.3546    6.1847 C   0  0  0  0  0
   -2.5006   -2.2463    6.8551 C   0  0  0  0  0
   -3.6453   -2.7797    6.2277 C   0  0  0  0  0
   -4.8890   -2.7027    6.8392 C   0  0  0  0  0
   -5.0311   -2.1138    8.0869 C   0  0  0  0  0
   -3.9202   -1.6117    8.7495 C   0  0  0  0  0
   -2.6465   -1.6986    8.1532 C   0  0  0  0  0
   -1.4635   -1.1795    8.9314 C   0  0  0  0  0
   -0.1626   -1.8325    8.4878 C   0  0  0  0  0
   -6.2840   -2.0652    8.6317 O   0  0  0  0  0
   -5.9797   -3.2193    6.2003 O   0  0  0  0  0
   -3.0780   -4.1057   -0.8556 H   0  0  0  0  0
   -3.2710   -5.2930    0.4303 H   0  0  0  0  0
   -0.8750   -4.7940   -0.0694 H   0  0  0  0  0
   -1.2952   -4.4634    1.5968 H   0  0  0  0  0
    0.0677   -2.6176    0.7544 H   0  0  0  0  0
   -0.9280   -2.4889   -0.6854 H   0  0  0  0  0
   -1.5908   -0.6733    0.5389 H   0  0  0  0  0
   -3.9587   -1.1679    1.3888 H   0  0  0  0  0
   -3.5512   -1.5816   -0.2687 H   0  0  0  0  0
   -3.7827   -3.5298    2.0642 H   0  0  0  0  0
   -4.8478   -3.3837    0.6766 H   0  0  0  0  0
   -1.8069   -3.3693    3.4539 H   0  0  0  0  0
   -0.0146    1.3836    5.4440 H   0  0  0  0  0
   -1.3811    0.7903    6.3917 H   0  0  0  0  0
    0.6476    0.2760    7.4858 H   0  0  0  0  0
    0.9532   -2.2381    6.7264 H   0  0  0  0  0
   -0.8918   -3.4222    6.0800 H   0  0  0  0  0
   -3.5823   -3.2581    5.2546 H   0  0  0  0  0
   -4.0217   -1.1656    9.7349 H   0  0  0  0  0
   -1.4138   -0.0906    8.8164 H   0  0  0  0  0
   -1.6035   -1.3881    9.9993 H   0  0  0  0  0
   -0.1833   -2.9032    8.7320 H   0  0  0  0  0
    0.6779   -1.4069    9.0497 H   0  0  0  0  0
   -6.2216   -1.6187    9.4931 H   0  0  0  0  0
   -6.7245   -3.0396    6.8075 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 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
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 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290149

>  <PubChem CID>
10546131

>  <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)CNC4C3C5=CC(=C(C=C5CC4)O)O

>  <Isomeric SMILES>
C1CCC(CC1)C2=CC3=C(S2)CN[C@@H]4[C@@H]3C5=CC(=C(C=C5CC4)O)O

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

>  <InChI Key>
AWCWQIFJWRNJCA-HRAATJIYSA-N

