
 CHEMBL38757

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.4984    4.1270   -0.1339 C   0  0  0  0  0
    2.9471    3.9609    0.2957 C   0  0  0  0  0
    3.8560    3.6711   -0.8987 C   0  0  0  0  0
    5.3068    3.4678   -0.4575 C   0  0  0  0  0
    6.2164    3.1731   -1.6535 C   0  0  0  0  0
    7.6334    2.9310   -1.2245 C   0  0  0  0  0
    8.6714    3.8410   -1.1432 C   0  0  0  0  0
    9.8899    3.2337   -0.7106 C   0  0  0  0  0
    9.7020    1.9000   -0.4163 C   0  0  0  0  0
    8.1337    1.3577   -0.7527 S   0  0  0  0  0
   10.7799    1.0442    0.1503 C   0  0  0  0  0
   11.5278    1.7956    1.1655 N   0  0  0  0  0
   11.9105    3.1881    0.7939 C   0  0  0  0  0
   11.2408    3.8604   -0.4680 C   0  0  0  0  0
   12.0376    3.7042   -1.7672 C   0  0  0  0  0
   11.5296    4.2133   -2.9808 C   0  0  0  0  0
   12.2463    4.0747   -4.1609 C   0  0  0  0  0
   13.4832    3.4470   -4.1713 C   0  0  0  0  0
   14.0327    2.9736   -2.9883 C   0  0  0  0  0
   13.3297    3.1243   -1.7768 C   0  0  0  0  0
   13.9889    2.6353   -0.5116 C   0  0  0  0  0
   13.4331    3.3294    0.7233 C   0  0  0  0  0
   14.1311    3.3303   -5.3697 O   0  0  0  0  0
   11.7209    4.5648   -5.3227 O   0  0  0  0  0
    0.8674    4.3412    0.7346 H   0  0  0  0  0
    1.1230    3.2144   -0.6087 H   0  0  0  0  0
    1.3909    4.9533   -0.8443 H   0  0  0  0  0
    3.0137    3.1432    1.0223 H   0  0  0  0  0
    3.2796    4.8738    0.8027 H   0  0  0  0  0
    3.8008    4.5016   -1.6133 H   0  0  0  0  0
    3.5024    2.7725   -1.4195 H   0  0  0  0  0
    5.3540    2.6413    0.2625 H   0  0  0  0  0
    5.6623    4.3635    0.0672 H   0  0  0  0  0
    6.1918    4.0209   -2.3502 H   0  0  0  0  0
    5.8381    2.3059   -2.2098 H   0  0  0  0  0
    8.5617    4.8893   -1.3922 H   0  0  0  0  0
   10.3673    0.1444    0.6184 H   0  0  0  0  0
   11.4532    0.7175   -0.6499 H   0  0  0  0  0
   12.3263    1.2544    1.4840 H   0  0  0  0  0
   11.5791    3.7805    1.6583 H   0  0  0  0  0
   11.1301    4.9345   -0.2688 H   0  0  0  0  0
   10.5674    4.7153   -3.0202 H   0  0  0  0  0
   15.0102    2.4998   -2.9861 H   0  0  0  0  0
   13.8593    1.5491   -0.4409 H   0  0  0  0  0
   15.0672    2.8319   -0.5577 H   0  0  0  0  0
   13.6942    4.3960    0.6980 H   0  0  0  0  0
   13.9059    2.9201    1.6246 H   0  0  0  0  0
   14.9610    2.8466   -5.2180 H   0  0  0  0  0
   12.3853    4.3403   -6.0034 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  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 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>
CHEMBL38757

>  <PubChem CID>
10854877

>  <Formula>
C20H25NO2S

>  <Molecular Weight>
343.485000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C20H25NO2S/c1-2-3-4-5-13-9-15-19(24-13)11-21-16-7-6-12-8-17(22)18(23)10-14(12)20(15)16/h8-10,16,20-23H,2-7,11H2,1H3/t16-,20+/m0/s1

>  <InChI Key>
XNVUFMZAHXMTCP-OXJNMPFZSA-N

