
 CHEMBL544814

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.4005    1.4272   -3.3389 C   0  0  0  0  0
    3.8574    1.2422   -2.9444 C   0  0  0  0  0
    4.0654    1.4857   -1.4488 C   0  0  0  0  0
    5.5016    1.3087   -1.0538 C   0  0  0  0  0
    6.5066    2.2584   -1.0404 C   0  0  0  0  0
    7.7579    1.7164   -0.6151 C   0  0  0  0  0
    7.6280    0.3906   -0.2603 C   0  0  0  0  0
    6.0696   -0.2194   -0.5195 S   0  0  0  0  0
    8.7525   -0.4017    0.3079 C   0  0  0  0  0
    9.5038    0.4177    1.2656 N   0  0  0  0  0
    9.8268    1.8043    0.8244 C   0  0  0  0  0
    9.0874    2.4062   -0.4348 C   0  0  0  0  0
    9.8476    2.2513   -1.7552 C   0  0  0  0  0
    9.2843    2.7204   -2.9603 C   0  0  0  0  0
    9.9719    2.5936   -4.1593 C   0  0  0  0  0
   11.2324    2.0162   -4.1974 C   0  0  0  0  0
   11.8331    1.5797   -3.0251 C   0  0  0  0  0
   11.1595    1.7199   -1.7955 C   0  0  0  0  0
   11.8724    1.2764   -0.5428 C   0  0  0  0  0
   11.3408    1.9901    0.6914 C   0  0  0  0  0
   11.8514    1.9128   -5.4121 O   0  0  0  0  0
    9.3943    3.0477   -5.3106 O   0  0  0  0  0
    2.2724    1.2495   -4.4110 H   0  0  0  0  0
    2.0609    2.4445   -3.1199 H   0  0  0  0  0
    1.7563    0.7259   -2.7992 H   0  0  0  0  0
    4.4791    1.9318   -3.5287 H   0  0  0  0  0
    4.1746    0.2266   -3.2110 H   0  0  0  0  0
    3.4246    0.8115   -0.8666 H   0  0  0  0  0
    3.7493    2.5057   -1.1953 H   0  0  0  0  0
    6.3503    3.2901   -1.3318 H   0  0  0  0  0
    8.3865   -1.2940    0.8270 H   0  0  0  0  0
    9.4124   -0.7403   -0.4989 H   0  0  0  0  0
   10.3294   -0.0823    1.5828 H   0  0  0  0  0
    9.5094    2.4199    1.6778 H   0  0  0  0  0
    8.9345    3.4797   -0.2608 H   0  0  0  0  0
    8.3032    3.1855   -2.9783 H   0  0  0  0  0
   12.8282    1.1448   -3.0452 H   0  0  0  0  0
   11.7710    0.1899   -0.4416 H   0  0  0  0  0
   12.9435    1.4966   -0.6297 H   0  0  0  0  0
   11.5666    3.0631    0.6254 H   0  0  0  0  0
   11.8596    1.6233    1.5858 H   0  0  0  0  0
   12.7085    1.4738   -5.2770 H   0  0  0  0  0
   10.0480    2.8414   -6.0078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 19 18  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544814

>  <PubChem CID>
9796958

>  <Formula>
C18H21NO2S

>  <Molecular Weight>
315.431000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CCCC1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3/t14-,18+/m0/s1

>  <InChI Key>
REHAKLRYABHSQJ-KBXCAEBGSA-N

