
 CHEMBL291100

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.8324   -0.3236   -0.1267 C   0  0  0  0  0
    3.3371    0.5279    1.0589 C   0  0  0  0  0
    1.8168    0.2965    1.2052 C   0  0  0  0  0
    4.0038    0.0363    2.3602 C   0  0  0  0  0
    3.6478    2.0092    0.8055 C   0  0  0  0  0
    2.7739    3.0529    0.5301 C   0  0  0  0  0
    3.4386    4.2961    0.3254 C   0  0  0  0  0
    4.7994    4.1680    0.4818 C   0  0  0  0  0
    5.2819    2.5764    0.7858 S   0  0  0  0  0
    5.7302    5.3364    0.2738 C   0  0  0  0  0
    5.1367    6.1515   -0.9434 C   0  0  0  0  0
    5.7718    7.5424   -1.0082 C   0  0  0  0  0
    5.4681    8.3453    0.2478 C   0  0  0  0  0
    5.8239    7.5972    1.5076 C   0  0  0  0  0
    6.0172    8.3443    2.6863 C   0  0  0  0  0
    6.3530    7.6994    3.8682 C   0  0  0  0  0
    6.4979    6.3197    3.8915 C   0  0  0  0  0
    6.2973    5.5649    2.7442 C   0  0  0  0  0
    5.9297    6.1864    1.5341 C   0  0  0  0  0
    6.8440    5.6903    5.0530 O   0  0  0  0  0
    6.5598    8.3831    5.0341 O   0  0  0  0  0
    3.6543    6.2293   -1.0992 N   0  0  0  0  0
    2.8559    5.6219   -0.0283 C   0  0  0  0  0
    4.9205   -0.2688   -0.2427 H   0  0  0  0  0
    3.3844    0.0114   -1.0696 H   0  0  0  0  0
    3.5729   -1.3796    0.0098 H   0  0  0  0  0
    1.2769    0.5697    0.2913 H   0  0  0  0  0
    1.3998    0.8856    2.0305 H   0  0  0  0  0
    1.5946   -0.7576    1.4086 H   0  0  0  0  0
    5.0973    0.0576    2.2969 H   0  0  0  0  0
    3.7184   -0.9983    2.5828 H   0  0  0  0  0
    3.7086    0.6555    3.2152 H   0  0  0  0  0
    1.7000    2.9332    0.4598 H   0  0  0  0  0
    6.7249    4.9768   -0.0255 H   0  0  0  0  0
    5.4603    5.6179   -1.8486 H   0  0  0  0  0
    6.8589    7.4347   -1.1229 H   0  0  0  0  0
    5.4228    8.0897   -1.8926 H   0  0  0  0  0
    4.4050    8.6105    0.2877 H   0  0  0  0  0
    6.0363    9.2826    0.2019 H   0  0  0  0  0
    5.9105    9.4249    2.6598 H   0  0  0  0  0
    6.4283    4.4883    2.8067 H   0  0  0  0  0
    6.9220    6.4123    5.7073 H   0  0  0  0  0
    6.4228    9.3294    4.8576 H   0  0  0  0  0
    3.3422    7.1818   -1.2642 H   0  0  0  0  0
    1.8231    5.5086   -0.3742 H   0  0  0  0  0
    2.8416    6.2738    0.8528 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 23  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 34  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291100

>  <PubChem CID>
10758744

>  <Formula>
C19H23NO2S

>  <Molecular Weight>
329.458000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC2=C(S1)C3C(CCC4=CC(=C(C=C34)O)O)NC2

>  <Isomeric SMILES>
CC(C)(C)C1=CC2=C(S1)[C@@H]3[C@H](CCC4=CC(=C(C=C34)O)O)NC2

>  <InChI Std. ID>
InChI=1S/C19H23NO2S/c1-19(2,3)16-7-11-9-20-13-5-4-10-6-14(21)15(22)8-12(10)17(13)18(11)23-16/h6-8,13,17,20-22H,4-5,9H2,1-3H3/t13-,17-/m0/s1

>  <InChI Key>
FZGYMZTVBMODJR-GUYCJALGSA-N

