
 CHEMBL41238

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.6546   -0.8791   -0.6293 C   0  0  0  0  0
    2.0715   -0.8656   -1.1800 C   0  0  0  0  0
    2.9760    0.0665   -0.3720 C   0  0  0  0  0
    4.3785    0.0792   -0.9143 C   0  0  0  0  0
    5.4528   -0.7251   -0.5617 C   0  0  0  0  0
    5.4483   -1.7365    0.5490 C   0  0  0  0  0
    6.6345   -2.5955    0.5230 N   0  0  0  0  0
    7.8898   -1.8516    0.2640 C   0  0  0  0  0
    9.0827   -2.7990    0.3890 C   0  0  0  0  0
    9.0057   -3.9258   -0.6344 C   0  0  0  0  0
    8.6887   -3.4517   -2.0338 C   0  0  0  0  0
    8.9239   -4.3594   -3.0885 C   0  0  0  0  0
    8.6668   -3.9822   -4.3967 C   0  0  0  0  0
    8.1853   -2.7120   -4.6684 C   0  0  0  0  0
    7.9328   -1.8100   -3.6414 C   0  0  0  0  0
    8.1409   -2.1678   -2.2939 C   0  0  0  0  0
    7.9245   -1.1742   -1.1447 C   0  0  0  0  0
    6.6269   -0.4228   -1.3480 C   0  0  0  0  0
    6.4186    0.6845   -2.1473 C   0  0  0  0  0
    4.8078    1.2353   -2.1011 S   0  0  0  0  0
    7.9582   -2.3307   -5.9608 O   0  0  0  0  0
    8.8854   -4.8241   -5.4521 O   0  0  0  0  0
    0.0232   -1.5485   -1.2225 H   0  0  0  0  0
    0.2112    0.1218   -0.6612 H   0  0  0  0  0
    0.6395   -1.2290    0.4083 H   0  0  0  0  0
    2.0434   -0.5503   -2.2297 H   0  0  0  0  0
    2.4720   -1.8861   -1.1667 H   0  0  0  0  0
    2.9943   -0.2542    0.6773 H   0  0  0  0  0
    2.5602    1.0824   -0.3708 H   0  0  0  0  0
    5.4040   -1.2072    1.5085 H   0  0  0  0  0
    4.5588   -2.3710    0.4770 H   0  0  0  0  0
    6.6975   -3.0908    1.4095 H   0  0  0  0  0
    7.9899   -1.0746    1.0349 H   0  0  0  0  0
    9.1386   -3.2238    1.3986 H   0  0  0  0  0
   10.0099   -2.2306    0.2393 H   0  0  0  0  0
    8.2405   -4.6535   -0.3357 H   0  0  0  0  0
    9.9681   -4.4530   -0.6356 H   0  0  0  0  0
    9.3131   -5.3478   -2.8657 H   0  0  0  0  0
    7.5704   -0.8287   -3.9238 H   0  0  0  0  0
    8.7623   -0.4634   -1.1661 H   0  0  0  0  0
    7.1333    1.1841   -2.7868 H   0  0  0  0  0
    8.1850   -3.1217   -6.4887 H   0  0  0  0  0
    9.1842   -5.6778   -5.0960 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 20  1  0  0  0
  4  5  2  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41238

>  <PubChem CID>
10519436

>  <Formula>
C18H21NO2S

>  <Molecular Weight>
315.431000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=C2CNC3CCC4=CC(=C(C=C4C3C2=CS1)O)O

>  <Isomeric SMILES>
CCCC1=C2CN[C@@H]3CCC4=CC(=C(C=C4[C@H]3C2=CS1)O)O

>  <InChI Std. ID>
InChI=1S/C18H21NO2S/c1-2-3-17-12-8-19-14-5-4-10-6-15(20)16(21)7-11(10)18(14)13(12)9-22-17/h6-7,9,14,18-21H,2-5,8H2,1H3/t14-,18+/m1/s1

>  <InChI Key>
WDHPIPIHLLCKBB-KDOFPFPSSA-N

