
 CHEMBL524826

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.2470   -0.0938    1.6516 C   0  0  0  0  0
    2.8333    0.1218    0.2473 C   0  0  0  0  0
    4.0271   -0.8332    0.0442 C   0  0  0  0  0
    1.7666   -0.2218   -0.8092 C   0  0  0  0  0
    3.2791    1.5772    0.1296 C   0  0  0  0  0
    4.5305    1.8846    0.5254 N   0  0  0  0  0
    4.8901    3.1855    0.4760 C   0  0  0  0  0
    4.0614    4.2030    0.0582 C   0  0  0  0  0
    2.8016    3.7838   -0.3114 C   0  0  0  0  0
    2.3841    2.4970   -0.2837 N   0  0  0  0  0
    4.3439    5.5321   -0.0195 O   0  0  0  0  0
    5.6788    5.9072    0.3276 C   0  0  0  0  0
    5.8239    7.4258    0.2304 C   0  0  0  0  0
    4.8593    8.1988    1.1318 C   0  0  0  0  0
    5.0302    7.8738    2.5679 C   0  0  0  0  0
    6.1116    7.8794    3.3128 N   0  0  0  0  0
    5.6305    7.4734    4.5459 C   0  0  0  0  0
    4.3068    7.2546    4.5559 N   0  0  0  0  0
    3.9110    7.5010    3.2467 O   0  0  0  0  0
    6.4985    7.3909    5.7184 C   0  0  0  0  0
    6.2760    6.5250    6.8068 C   0  0  0  0  0
    7.1410    6.5334    7.9092 C   0  0  0  0  0
    8.2311    7.3916    7.9272 C   0  0  0  0  0
    8.4855    8.2422    6.8621 C   0  0  0  0  0
    7.6242    8.2404    5.7625 C   0  0  0  0  0
    9.0533    7.3929    8.9839 F   0  0  0  0  0
    4.9908    5.3668    6.8650 Cl  0  0  0  0  0
    1.3766    0.5501    1.8249 H   0  0  0  0  0
    2.9826    0.1352    2.4319 H   0  0  0  0  0
    1.9263   -1.1323    1.7916 H   0  0  0  0  0
    4.7961   -0.6934    0.8132 H   0  0  0  0  0
    4.5020   -0.6724   -0.9310 H   0  0  0  0  0
    3.7090   -1.8809    0.0927 H   0  0  0  0  0
    0.8555    0.3730   -0.6768 H   0  0  0  0  0
    1.4763   -1.2771   -0.7470 H   0  0  0  0  0
    2.1385   -0.0373   -1.8239 H   0  0  0  0  0
    5.9098    3.3589    0.8018 H   0  0  0  0  0
    2.0583    4.4974   -0.6562 H   0  0  0  0  0
    6.3841    5.4447   -0.3740 H   0  0  0  0  0
    5.9173    5.5787    1.3460 H   0  0  0  0  0
    5.6347    7.7347   -0.8052 H   0  0  0  0  0
    6.8596    7.6991    0.4662 H   0  0  0  0  0
    3.8249    8.0122    0.8205 H   0  0  0  0  0
    5.0363    9.2726    0.9978 H   0  0  0  0  0
    6.9779    5.8712    8.7546 H   0  0  0  0  0
    9.3472    8.9024    6.8931 H   0  0  0  0  0
    7.8314    8.9185    4.9351 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 38  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
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 15 19  1  0  0  0
 15 16  2  0  0  0
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 17 18  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL524826

>  <PubChem CID>
25034273

>  <Formula>
C19H20ClFN4O2

>  <Molecular Weight>
390.843000

>  <IUPAC Name>
5-[3-(2-tert-butylpyrimidin-5-yl)oxypropyl]-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=NC=C(C=N1)OCCCC2=NC(=NO2)C3=C(C=C(C=C3)F)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=NC=C(C=N1)OCCCC2=NC(=NO2)C3=C(C=C(C=C3)F)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClFN4O2/c1-19(2,3)18-22-10-13(11-23-18)26-8-4-5-16-24-17(25-27-16)14-7-6-12(21)9-15(14)20/h6-7,9-11H,4-5,8H2,1-3H3

>  <InChI Key>
GASFAQIEJVLYMT-UHFFFAOYSA-N

