
 CHEMBL542351

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.6470    3.4837    0.4861 C   0  0  0  0  0
    2.0308    3.0275    0.9195 C   0  0  0  0  0
    2.6747    2.1165   -0.1271 C   0  0  0  0  0
    4.0452    1.6600    0.2910 C   0  0  0  0  0
    4.2832    0.5016    1.0091 C   0  0  0  0  0
    5.9420    0.2236    1.2943 S   0  0  0  0  0
    6.3662    1.7006    0.5596 C   0  0  0  0  0
    5.2801    2.3470   -0.0051 C   0  0  0  0  0
    5.4253    3.5724   -0.8615 C   0  0  0  0  0
    6.7398    4.2020   -0.6948 N   0  0  0  0  0
    7.8632    3.2315   -0.7253 C   0  0  0  0  0
    7.7936    2.1759    0.4398 C   0  0  0  0  0
    8.4563    2.7264    1.7018 C   0  0  0  0  0
    7.9104    2.6526    2.9899 C   0  0  0  0  0
    8.6374    3.1265    4.0747 C   0  0  0  0  0
    9.9051    3.6761    3.9067 C   0  0  0  0  0
   10.4667    3.7722    2.6408 C   0  0  0  0  0
    9.7383    3.3089    1.5365 C   0  0  0  0  0
   10.2804    3.4347    0.1346 C   0  0  0  0  0
    9.1919    4.0261   -0.7593 C   0  0  0  0  0
   10.5604    4.1171    5.0241 O   0  0  0  0  0
    8.0951    3.0454    5.3269 O   0  0  0  0  0
    0.2043    4.1296    1.2509 H   0  0  0  0  0
   -0.0195    2.6281    0.3371 H   0  0  0  0  0
    0.6958    4.0494   -0.4497 H   0  0  0  0  0
    1.9518    2.5008    1.8784 H   0  0  0  0  0
    2.6616    3.9075    1.0938 H   0  0  0  0  0
    2.7372    2.6383   -1.0898 H   0  0  0  0  0
    2.0368    1.2392   -0.2951 H   0  0  0  0  0
    3.5548   -0.2145    1.3645 H   0  0  0  0  0
    5.2821    3.2919   -1.9120 H   0  0  0  0  0
    4.6547    4.3060   -0.6034 H   0  0  0  0  0
    6.8621    4.9025   -1.4226 H   0  0  0  0  0
    7.7909    2.6813   -1.6753 H   0  0  0  0  0
    8.3962    1.3077    0.1309 H   0  0  0  0  0
    6.9244    2.2387    3.1728 H   0  0  0  0  0
   11.4485    4.2113    2.4980 H   0  0  0  0  0
   10.5974    2.4497   -0.2273 H   0  0  0  0  0
   11.1593    4.0893    0.1142 H   0  0  0  0  0
    9.0222    5.0652   -0.4414 H   0  0  0  0  0
    9.5534    4.0888   -1.7933 H   0  0  0  0  0
   11.4180    4.4796    4.7442 H   0  0  0  0  0
    8.7757    3.4352    5.9103 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  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  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
 18 19  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>
CHEMBL542351

>  <PubChem CID>
44287454

>  <Formula>
C18H21NO2S

>  <Molecular Weight>
315.431000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CSC2=C1CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CCCC1=CSC2=C1CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O

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

>  <InChI Key>
KORFPJPKHFBFSL-RHSMWYFYSA-N

