
 CHEMBL499066

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.6768    0.0153   -0.1552 C   0  0  0  0  0
   -2.0401    1.2285    0.1423 C   0  0  0  0  0
   -2.5550    2.1077    1.0806 C   0  0  0  0  0
   -1.9240    3.2679    1.3377 N   0  0  0  0  0
   -2.4677    4.1049    2.2566 C   0  0  0  0  0
   -3.6376    3.8417    2.9523 C   0  0  0  0  0
   -4.2656    2.6272    2.6914 C   0  0  0  0  0
   -3.7390    1.7399    1.7434 C   0  0  0  0  0
   -4.3710    0.5158    1.4488 C   0  0  0  0  0
   -3.8773   -0.3445    0.4651 C   0  0  0  0  0
   -4.4405   -1.5946    0.1741 N   0  0  0  0  0
   -5.8709   -1.7861    0.4027 C   0  0  0  0  0
   -6.2828   -3.2023    0.0083 C   0  0  0  0  0
   -5.6380   -4.2573    0.9106 C   0  0  0  0  0
   -6.1359   -5.6164    0.5942 C   0  0  0  0  0
   -6.4895   -6.1366   -0.5566 N   0  0  0  0  0
   -6.8935   -7.4037   -0.2060 C   0  0  0  0  0
   -6.7481   -7.6741    1.1028 N   0  0  0  0  0
   -6.2542   -6.4856    1.6362 O   0  0  0  0  0
   -7.3759   -8.3816   -1.1746 C   0  0  0  0  0
   -8.1526   -8.0358   -2.2960 C   0  0  0  0  0
   -8.5740   -9.0218   -3.1972 C   0  0  0  0  0
   -8.2287  -10.3489   -2.9796 C   0  0  0  0  0
   -7.4729  -10.7188   -1.8775 C   0  0  0  0  0
   -7.0484   -9.7395   -0.9774 C   0  0  0  0  0
   -8.6385  -11.2862   -3.8436 F   0  0  0  0  0
   -8.6906   -6.4226   -2.6228 Cl  0  0  0  0  0
   -4.2712    4.6348    3.8600 O   0  0  0  0  0
   -3.6777    5.8859    4.1610 C   0  0  0  0  0
   -4.4970    6.5661    4.9910 F   0  0  0  0  0
   -2.4929    5.7112    4.7805 F   0  0  0  0  0
   -3.4988    6.6244    3.0462 F   0  0  0  0  0
   -2.2195   -0.6431   -0.8898 H   0  0  0  0  0
   -1.1184    1.4885   -0.3729 H   0  0  0  0  0
   -1.8932    5.0162    2.3920 H   0  0  0  0  0
   -5.1819    2.3782    3.2221 H   0  0  0  0  0
   -5.2626    0.2527    2.0086 H   0  0  0  0  0
   -4.1525   -1.9101   -0.7518 H   0  0  0  0  0
   -6.4399   -1.0683   -0.2003 H   0  0  0  0  0
   -6.1297   -1.6319    1.4560 H   0  0  0  0  0
   -6.0193   -3.3915   -1.0404 H   0  0  0  0  0
   -7.3759   -3.2788    0.0772 H   0  0  0  0  0
   -5.8541   -4.0249    1.9605 H   0  0  0  0  0
   -4.5488   -4.2481    0.7925 H   0  0  0  0  0
   -9.1772   -8.7685   -4.0644 H   0  0  0  0  0
   -7.2176  -11.7628   -1.7233 H   0  0  0  0  0
   -6.4518  -10.0423   -0.1174 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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 12 40  1  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
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 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
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 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL499066

>  <PubChem CID>
44586998

>  <Formula>
C21H15ClF4N4O2

>  <Molecular Weight>
466.821000

>  <IUPAC Name>
N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethoxy)quinolin-6-amine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC2=NC=C(C=C2C=C1NCCCC3=NC(=NO3)C4=C(C=C(C=C4)F)Cl)OC(F)(F)F

>  <Isomeric SMILES>
C1=CC2=NC=C(C=C2C=C1NCCCC3=NC(=NO3)C4=C(C=C(C=C4)F)Cl)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H15ClF4N4O2/c22-17-10-13(23)3-5-16(17)20-29-19(32-30-20)2-1-7-27-14-4-6-18-12(8-14)9-15(11-28-18)31-21(24,25)26/h3-6,8-11,27H,1-2,7H2

>  <InChI Key>
HBTYATWGNXKNSB-UHFFFAOYSA-N

