
 MLS000391427

 47 50  0  0  0  0  0  0  0  0999 V2000
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    3.3545    0.6314   -2.2695 C   0  0  0  0  0
    2.3734    0.0809   -3.3010 C   0  0  0  0  0
    2.6290   -1.3335   -3.4172 O   0  0  0  0  0
    3.7439   -1.6575   -2.5776 C   0  0  0  0  0
    0.9020    0.3009   -2.9205 C   0  0  0  0  0
    0.5764    1.6846   -2.7508 O   0  0  0  0  0
    0.5695    2.4728   -3.8673 C   0  0  0  0  0
    0.7848    3.8345   -3.6325 C   0  0  0  0  0
    0.8221    4.7481   -4.6916 C   0  0  0  0  0
    0.6324    4.2962   -6.0009 C   0  0  0  0  0
    0.3804    2.9367   -6.2304 C   0  0  0  0  0
    0.3470    2.0285   -5.1688 C   0  0  0  0  0
    0.6363    5.2139   -7.1757 C   0  0  0  0  0
   -0.0741    4.9080   -8.1265 O   0  0  0  0  0
    1.4915    6.2889   -7.0873 N   0  0  0  0  0
    1.6957    7.2407   -8.0603 C   0  0  0  0  0
    2.6719    8.1165   -7.9738 N   0  0  0  0  0
    2.6889    8.9257   -9.1101 C   0  0  0  0  0
    1.7041    8.6287  -10.0315 C   0  0  0  0  0
    0.7065    7.3726   -9.4401 S   0  0  0  0  0
    3.7627    9.8969   -9.3269 C   0  0  0  0  0
    3.6162   11.1311   -9.9894 C   0  0  0  0  0
    4.7285   11.9537  -10.2190 C   0  0  0  0  0
    5.9867   11.5702   -9.7657 C   0  0  0  0  0
    6.1484   10.3769   -9.0722 C   0  0  0  0  0
    5.0439    9.5484   -8.8554 C   0  0  0  0  0
    7.3466   12.5815  -10.0573 Cl  0  0  0  0  0
    2.0917   11.7614  -10.5166 Cl  0  0  0  0  0
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    4.2283    1.0479   -2.7859 H   0  0  0  0  0
    2.9452    1.4204   -1.6324 H   0  0  0  0  0
    2.5808    0.5373   -4.2743 H   0  0  0  0  0
    3.6263   -2.6683   -2.1786 H   0  0  0  0  0
    4.6516   -1.6224   -3.1902 H   0  0  0  0  0
    0.7080   -0.1872   -1.9569 H   0  0  0  0  0
    0.2181   -0.1976   -3.6177 H   0  0  0  0  0
    0.9242    4.1850   -2.6119 H   0  0  0  0  0
    0.9647    5.8014   -4.4690 H   0  0  0  0  0
    0.2015    2.5777   -7.2433 H   0  0  0  0  0
    0.1332    0.9888   -5.3945 H   0  0  0  0  0
    2.1498    6.3567   -6.3240 H   0  0  0  0  0
    1.5166    9.0527  -11.0067 H   0  0  0  0  0
    4.6100   12.8977  -10.7462 H   0  0  0  0  0
    7.1267   10.0789   -8.7035 H   0  0  0  0  0
    5.1907    8.6106   -8.3201 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
MLS000391427

>  <PubChem CID>
4544702

>  <Formula>
C21H18Cl2N2O3S

>  <Molecular Weight>
449.346000

>  <IUPAC Name>
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(OC1)COC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CC(OC1)COC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H18Cl2N2O3S/c22-14-5-8-17(18(23)10-14)19-12-29-21(24-19)25-20(26)13-3-6-15(7-4-13)28-11-16-2-1-9-27-16/h3-8,10,12,16H,1-2,9,11H2,(H,24,25,26)

>  <InChI Key>
IIWNGLGBKYAGTD-UHFFFAOYSA-N

