
 CHEMBL3113017

 56 61  0  0  0  0  0  0  0  0999 V2000
   -3.4067    1.9814    1.7530 C   0  0  0  0  0
   -2.2160    2.7986    1.2674 C   0  0  0  0  0
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    3.7777   -4.3976   -2.3920 C   0  0  0  0  0
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    3.6903   -5.4488   -3.2617 O   0  0  0  0  0
    6.8289   -6.0540   -1.5851 C   0  0  0  0  0
    7.8503   -5.0532   -1.0849 C   0  0  0  0  0
    7.1104   -5.8962   -0.1042 C   0  0  0  0  0
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   -2.9785    0.6129    2.2485 C   0  0  0  0  0
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   -4.4784    1.5373   -3.2407 C   0  0  0  0  0
   -5.3330    1.3175   -2.1637 C   0  0  0  0  0
   -4.9342    0.4683   -1.1281 C   0  0  0  0  0
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   -1.7270    3.2590    2.1353 H   0  0  0  0  0
   -2.5836    3.6112    0.6292 H   0  0  0  0  0
   -0.0166   -1.1834    0.1329 H   0  0  0  0  0
    1.6283    2.5022   -1.3487 H   0  0  0  0  0
   -0.1782    3.7605   -0.2353 H   0  0  0  0  0
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    3.7784   -1.8835   -1.3764 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3113017

>  <PubChem CID>
76314048

>  <Formula>
C25H19ClF2N4O4S

>  <Molecular Weight>
544.958000

>  <IUPAC Name>
5-[2-chloro-6-[[1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxy]pyridin-4-yl]-3-cyclopropyl-1,2,4-oxadiazole

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC2=C(C=C(C=C2)OC3=NC(=CC(=C3)C4=NC(=NO4)C5CC5)Cl)N(C1)S(=O)(=O)C6=CC(=C(C=C6)F)F

>  <Isomeric SMILES>
C1CC2=C(C=C(C=C2)OC3=NC(=CC(=C3)C4=NC(=NO4)C5CC5)Cl)N(C1)S(=O)(=O)C6=CC(=C(C=C6)F)F

>  <InChI Std. ID>
InChI=1S/C25H19ClF2N4O4S/c26-22-10-16(25-30-24(31-36-25)15-3-4-15)11-23(29-22)35-17-6-5-14-2-1-9-32(21(14)12-17)37(33,34)18-7-8-19(27)20(28)13-18/h5-8,10-13,15H,1-4,9H2

>  <InChI Key>
BEGZMYMDNPFYOC-UHFFFAOYSA-N

