
 CHEMBL3112980

 52 56  0  0  0  0  0  0  0  0999 V2000
    2.4668   -1.9761   -2.6384 C   0  0  0  0  0
    3.8717   -2.2552   -2.2854 C   0  0  0  0  0
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    6.7652   -4.2479   -1.9259 C   0  0  0  0  0
    8.0254   -3.9062   -1.4215 C   0  0  0  0  0
    9.0183   -4.8787   -1.3869 C   0  0  0  0  0
    8.8371   -6.1322   -1.8446 N   0  0  0  0  0
    7.6137   -6.4400   -2.3063 C   0  0  0  0  0
    6.5571   -5.5571   -2.3663 C   0  0  0  0  0
    7.4316   -8.0691   -2.8071 Cl  0  0  0  0  0
   10.2431   -4.4769   -0.8558 O   0  0  0  0  0
   11.2719   -5.3801   -0.6998 C   0  0  0  0  0
   12.5637   -4.8711   -0.8839 C   0  0  0  0  0
   13.6913   -5.6837   -0.7063 C   0  0  0  0  0
   13.5106   -7.0497   -0.4434 C   0  0  0  0  0
   14.6857   -7.9852   -0.4426 C   0  0  0  0  0
   15.7268   -7.4673   -1.4242 C   0  0  0  0  0
   16.1752   -6.0776   -1.0011 C   0  0  0  0  0
   15.0307   -5.1360   -0.8042 N   0  0  0  0  0
   15.4257   -3.8136    0.2422 S   0  0  0  0  0
   16.7573   -3.3650   -0.1243 O   0  0  0  0  0
   14.3314   -2.8677    0.3225 O   0  0  0  0  0
   15.5607   -4.5712    1.8596 C   0  0  0  0  0
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   16.9083   -5.2000    3.7677 C   0  0  0  0  0
   15.7767   -5.7426    4.3773 C   0  0  0  0  0
   14.5352   -5.6840    3.7445 C   0  0  0  0  0
   14.4208   -5.0813    2.4893 C   0  0  0  0  0
   15.9117   -6.4824    5.9244 Cl  0  0  0  0  0
   12.2255   -7.5423   -0.1895 C   0  0  0  0  0
   11.1167   -6.7008   -0.2830 C   0  0  0  0  0
    1.9101   -2.9075   -2.7821 H   0  0  0  0  0
    2.4126   -1.4017   -3.5682 H   0  0  0  0  0
    1.9704   -1.4058   -1.8472 H   0  0  0  0  0
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    5.5921   -5.8764   -2.7489 H   0  0  0  0  0
   12.6780   -3.8291   -1.1717 H   0  0  0  0  0
   15.0969   -8.0577    0.5708 H   0  0  0  0  0
   14.3733   -8.9885   -0.7553 H   0  0  0  0  0
   16.5879   -8.1447   -1.4509 H   0  0  0  0  0
   15.3112   -7.4330   -2.4398 H   0  0  0  0  0
   16.8388   -5.6616   -1.7675 H   0  0  0  0  0
   16.7571   -6.1758   -0.0781 H   0  0  0  0  0
   17.6895   -4.1829    2.0409 H   0  0  0  0  0
   17.8709   -5.2268    4.2734 H   0  0  0  0  0
   13.6518   -6.0977    4.2256 H   0  0  0  0  0
   13.4433   -5.0130    2.0193 H   0  0  0  0  0
   12.0738   -8.5899    0.0610 H   0  0  0  0  0
   10.1353   -7.1093   -0.0604 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
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  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3112980

>  <PubChem CID>
76328493

>  <Formula>
C23H18Cl2N4O4S

>  <Molecular Weight>
517.381000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NOC(=N1)C2=CC(=NC(=C2)Cl)OC3=CC4=C(CCCN4S(=O)(=O)C5=CC=C(C=C5)Cl)C=C3

>  <Isomeric SMILES>
CC1=NOC(=N1)C2=CC(=NC(=C2)Cl)OC3=CC4=C(CCCN4S(=O)(=O)C5=CC=C(C=C5)Cl)C=C3

>  <InChI Std. ID>
InChI=1S/C23H18Cl2N4O4S/c1-14-26-23(33-28-14)16-11-21(25)27-22(12-16)32-18-7-4-15-3-2-10-29(20(15)13-18)34(30,31)19-8-5-17(24)6-9-19/h4-9,11-13H,2-3,10H2,1H3

>  <InChI Key>
AEBRHMJCAICWMX-UHFFFAOYSA-N

