
 CHEMBL183103

 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.4087   -1.2628    5.5263 C   0  0  0  0  0
   -2.7893   -1.5980    4.9377 C   0  0  0  0  0
   -3.2679   -2.8580    5.4242 O   0  0  0  0  0
   -3.3221   -2.8674    6.8557 C   0  0  0  0  0
   -1.9530   -2.5328    7.4765 C   0  0  0  0  0
   -1.3736   -1.2495    7.0076 N   0  0  0  0  0
   -2.0811   -0.1039    7.6004 C   0  0  0  0  0
   -1.4580    1.2584    7.2871 C   0  0  0  0  0
   -0.0178    1.3844    7.7731 C   0  0  0  0  0
    0.4184    2.7139    7.4645 O   0  0  0  0  0
    1.3678    3.2365    8.2958 C   0  0  0  0  0
    1.3686    4.6270    8.3990 C   0  0  0  0  0
    2.2557    5.2735    9.2636 C   0  0  0  0  0
    3.1671    4.5354   10.0316 C   0  0  0  0  0
    3.1931    3.1403    9.8774 C   0  0  0  0  0
    2.3056    2.4939    9.0097 C   0  0  0  0  0
    4.0565    5.1688   10.9972 C   0  0  0  0  0
    4.9106    4.6271   11.8365 N   0  0  0  0  0
    5.3956    5.7198   12.5237 C   0  0  0  0  0
    4.8783    6.8910   12.1183 N   0  0  0  0  0
    3.9912    6.5283   11.1083 O   0  0  0  0  0
    6.3709    5.5891   13.6015 C   0  0  0  0  0
    6.8048    6.7112   14.3255 C   0  0  0  0  0
    7.7358    6.5757   15.3606 C   0  0  0  0  0
    8.2401    5.3167   15.6782 C   0  0  0  0  0
    7.8208    4.1919   14.9719 C   0  0  0  0  0
    6.8888    4.3283   13.9376 C   0  0  0  0  0
    9.3857    5.1501   16.9502 Cl  0  0  0  0  0
   -0.6986   -2.0317    5.1936 H   0  0  0  0  0
   -1.0360   -0.3224    5.1090 H   0  0  0  0  0
   -2.7148   -1.6742    3.8481 H   0  0  0  0  0
   -3.5277   -0.8194    5.1604 H   0  0  0  0  0
   -4.0999   -2.1721    7.1904 H   0  0  0  0  0
   -3.6286   -3.8718    7.1646 H   0  0  0  0  0
   -2.0200   -2.5480    8.5708 H   0  0  0  0  0
   -1.2468   -3.3285    7.2047 H   0  0  0  0  0
   -2.0761   -0.2188    8.6925 H   0  0  0  0  0
   -3.1347   -0.0781    7.3016 H   0  0  0  0  0
   -2.0593    2.0370    7.7750 H   0  0  0  0  0
   -1.5157    1.4913    6.2179 H   0  0  0  0  0
    0.6374    0.6731    7.2586 H   0  0  0  0  0
    0.0042    1.1927    8.8533 H   0  0  0  0  0
    0.6540    5.2100    7.8227 H   0  0  0  0  0
    2.2088    6.3578    9.3397 H   0  0  0  0  0
    3.9035    2.5418   10.4467 H   0  0  0  0  0
    2.3644    1.4139    8.9130 H   0  0  0  0  0
    6.4199    7.7027   14.0924 H   0  0  0  0  0
    8.0600    7.4550   15.9113 H   0  0  0  0  0
    8.2119    3.2082   15.2182 H   0  0  0  0  0
    6.5690    3.4401   13.3950 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 19 20  2  0  0  0
 19 22  1  0  0  0
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 22 27  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL183103

>  <PubChem CID>
44393777

>  <Formula>
C21H22ClN3O3

>  <Molecular Weight>
399.875000

>  <IUPAC Name>
4-[3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propyl]morpholine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCCOC2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1COCCN1CCCOC2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O3/c22-18-6-2-16(3-7-18)20-23-21(28-24-20)17-4-8-19(9-5-17)27-13-1-10-25-11-14-26-15-12-25/h2-9H,1,10-15H2

>  <InChI Key>
FSBFDGDPVUVAQT-UHFFFAOYSA-N

