
 CHEMBL41809

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.1403    1.1439   -5.1783 C   0  0  0  0  0
    5.7085    1.1490   -3.7094 C   0  0  0  0  0
    6.3215   -0.0535   -2.9895 C   0  0  0  0  0
    6.0986    2.4888   -3.0568 C   0  0  0  0  0
    5.6181    2.6278   -1.6083 C   0  0  0  0  0
    5.9456    3.9820   -1.0476 C   0  0  0  0  0
    5.1528    5.1148   -1.0289 C   0  0  0  0  0
    5.8147    6.2276   -0.4264 C   0  0  0  0  0
    7.0612    5.8692    0.0398 C   0  0  0  0  0
    7.4652    4.2616   -0.2997 S   0  0  0  0  0
    7.9334    6.8138    0.7896 C   0  0  0  0  0
    7.1218    7.5669    1.7650 N   0  0  0  0  0
    5.8611    8.1502    1.2010 C   0  0  0  0  0
    5.3068    7.6271   -0.1814 C   0  0  0  0  0
    5.7129    8.4628   -1.3965 C   0  0  0  0  0
    5.2766    8.0977   -2.6872 C   0  0  0  0  0
    5.6254    8.8593   -3.7927 C   0  0  0  0  0
    6.3987   10.0035   -3.6520 C   0  0  0  0  0
    6.8164   10.4101   -2.3928 C   0  0  0  0  0
    6.4547    9.6604   -1.2564 C   0  0  0  0  0
    6.8933   10.1648    0.0967 C   0  0  0  0  0
    5.9719    9.6754    1.2035 C   0  0  0  0  0
    6.7109   10.7070   -4.7821 O   0  0  0  0  0
    5.1956    8.4754   -5.0311 O   0  0  0  0  0
    5.6807    1.9753   -5.7226 H   0  0  0  0  0
    5.8352    0.2146   -5.6707 H   0  0  0  0  0
    7.2277    1.2357   -5.2725 H   0  0  0  0  0
    4.6161    1.0473   -3.6791 H   0  0  0  0  0
    7.4095    0.0431   -2.9114 H   0  0  0  0  0
    6.1021   -0.9822   -3.5270 H   0  0  0  0  0
    5.9146   -0.1629   -1.9797 H   0  0  0  0  0
    5.6739    3.3081   -3.6528 H   0  0  0  0  0
    7.1885    2.6135   -3.0993 H   0  0  0  0  0
    6.0669    1.8538   -0.9754 H   0  0  0  0  0
    4.5322    2.4753   -1.5655 H   0  0  0  0  0
    4.1511    5.1434   -1.4411 H   0  0  0  0  0
    8.7262    6.2865    1.3319 H   0  0  0  0  0
    8.4272    7.5032    0.0964 H   0  0  0  0  0
    6.8475    6.8918    2.4813 H   0  0  0  0  0
    5.0932    7.8931    1.9453 H   0  0  0  0  0
    4.2098    7.6248   -0.1289 H   0  0  0  0  0
    4.6638    7.2154   -2.8445 H   0  0  0  0  0
    7.4082   11.3131   -2.2728 H   0  0  0  0  0
    7.9279    9.8528    0.2774 H   0  0  0  0  0
    6.8806   11.2618    0.1030 H   0  0  0  0  0
    6.3334   10.0374    2.1741 H   0  0  0  0  0
    4.9710   10.1073    1.0687 H   0  0  0  0  0
    7.2593   11.4665   -4.5210 H   0  0  0  0  0
    5.5701    9.1464   -5.6361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 21 20  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41809

>  <PubChem CID>
10831251

>  <Formula>
C20H25NO2S

>  <Molecular Weight>
343.485000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CC(C)CCC1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C20H25NO2S/c1-11(2)3-5-13-8-15-19(24-13)10-21-16-6-4-12-7-17(22)18(23)9-14(12)20(15)16/h7-9,11,16,20-23H,3-6,10H2,1-2H3/t16-,20+/m0/s1

>  <InChI Key>
BTLAJQAIHGUMKQ-OXJNMPFZSA-N

