
 CHEMBL1083340

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.8956    1.2026    3.8374 C   0  0  0  0  0
    5.4883    0.0119    3.0369 C   0  0  0  0  0
    4.7663   -1.0835    3.4594 C   0  0  0  0  0
    4.5293   -2.0119    2.4041 C   0  0  0  0  0
    5.1159   -1.6211    1.2145 C   0  0  0  0  0
    5.8982   -0.1063    1.3807 S   0  0  0  0  0
    5.0848   -2.2555   -0.0956 C   0  0  0  0  0
    4.7949   -1.6354   -1.1195 O   0  0  0  0  0
    5.3536   -3.6219   -0.1712 N   0  0  0  0  0
    6.0574   -4.3878    0.8393 C   0  0  0  0  0
    6.0589   -6.1166    0.2933 S   0  0  0  0  0
    5.1564   -5.7660   -1.2430 C   0  0  0  0  0
    5.3311   -4.2690   -1.4836 C   0  0  0  0  0
    6.5840   -3.9916   -2.2603 C   0  0  0  0  0
    7.8282   -3.8239   -1.8594 N   0  0  0  0  0
    8.5126   -3.7069   -3.0513 C   0  0  0  0  0
    7.7288   -3.8026   -4.1385 N   0  0  0  0  0
    6.4534   -3.9864   -3.6179 O   0  0  0  0  0
    9.9601   -3.5301   -3.1069 C   0  0  0  0  0
   10.7106   -3.4631   -1.9244 C   0  0  0  0  0
   12.0957   -3.3014   -1.9812 C   0  0  0  0  0
   12.7509   -3.2045   -3.2072 C   0  0  0  0  0
   12.0159   -3.2702   -4.3892 C   0  0  0  0  0
   10.6286   -3.4320   -4.3386 C   0  0  0  0  0
   13.0063   -3.2221   -0.5225 Cl  0  0  0  0  0
    5.0255    1.6279    4.3492 H   0  0  0  0  0
    6.3361    1.9916    3.2195 H   0  0  0  0  0
    6.6304    0.9140    4.5959 H   0  0  0  0  0
    4.3995   -1.2022    4.4723 H   0  0  0  0  0
    3.9375   -2.9113    2.5163 H   0  0  0  0  0
    5.5606   -4.3264    1.8064 H   0  0  0  0  0
    7.0804   -4.0125    0.9346 H   0  0  0  0  0
    5.5130   -6.3922   -2.0665 H   0  0  0  0  0
    4.1026   -5.9999   -1.0595 H   0  0  0  0  0
    4.4775   -3.8886   -2.0596 H   0  0  0  0  0
   10.2175   -3.5386   -0.9577 H   0  0  0  0  0
   13.8297   -3.0784   -3.2483 H   0  0  0  0  0
   12.5197   -3.1958   -5.3500 H   0  0  0  0  0
   10.0731   -3.4820   -5.2741 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083340

>  <PubChem CID>
16043330

>  <Formula>
C17H14ClN3O2S2

>  <Molecular Weight>
391.888000

>  <IUPAC Name>
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]-(5-methylthiophen-2-yl)methanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(S1)C(=O)N2CSCC2C3=NC(=NO3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1=CC=C(S1)C(=O)N2CSCC2C3=NC(=NO3)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C17H14ClN3O2S2/c1-10-5-6-14(25-10)17(22)21-9-24-8-13(21)16-19-15(20-23-16)11-3-2-4-12(18)7-11/h2-7,13H,8-9H2,1H3

>  <InChI Key>
AUSNSOZGIUAIGQ-UHFFFAOYSA-N

