
 CHEMBL192644

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7963   -0.8066   -8.3548 C   0  0  0  0  0
    3.2044    0.2975   -7.6100 C   0  0  0  0  0
    3.2721    0.2090   -6.2192 C   0  0  0  0  0
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    2.4402   -1.9880   -7.7072 C   0  0  0  0  0
    3.0885   -0.9467   -4.2076 O   0  0  0  0  0
    3.1672   -2.2064   -3.5433 C   0  0  0  0  0
    3.8604   -1.9755   -2.2549 C   0  0  0  0  0
    3.3746   -1.8552   -1.0352 N   0  0  0  0  0
    4.4640   -1.7350   -0.1927 N   0  0  0  0  0
    5.5321   -1.7951   -0.9584 C   0  0  0  0  0
    5.2300   -1.9398   -2.2851 O   0  0  0  0  0
    6.9672   -1.7833   -0.5920 C   0  0  0  0  0
    7.6169   -3.1371   -0.8893 C   0  0  0  0  0
    9.1095   -3.1401   -0.5448 C   0  0  0  0  0
    9.7953   -4.4733   -0.8671 C   0  0  0  0  0
    9.7969   -4.8126   -2.3125 C   0  0  0  0  0
    9.6148   -5.9765   -2.8968 N   0  0  0  0  0
    9.6574   -5.7432   -4.2556 N   0  0  0  0  0
    9.8699   -4.4527   -4.4057 C   0  0  0  0  0
    9.9751   -3.7923   -3.2081 O   0  0  0  0  0
    9.9144   -3.6270   -5.6366 C   0  0  0  0  0
   11.2867   -3.3318   -5.9024 O   0  0  0  0  0
   11.5210   -2.6144   -7.0442 C   0  0  0  0  0
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   12.2489   -1.2138   -9.3552 C   0  0  0  0  0
   11.0282   -0.9539   -8.7346 C   0  0  0  0  0
   10.6639   -1.6514   -7.5792 C   0  0  0  0  0
    2.7471   -0.7428   -9.4394 H   0  0  0  0  0
    3.4713    1.2251   -8.1082 H   0  0  0  0  0
    3.5926    1.0715   -5.6398 H   0  0  0  0  0
    2.1988   -3.0054   -5.8448 H   0  0  0  0  0
    2.1070   -2.8442   -8.2893 H   0  0  0  0  0
    3.7508   -2.9345   -4.1201 H   0  0  0  0  0
    2.1584   -2.5967   -3.3689 H   0  0  0  0  0
    7.0707   -1.5442    0.4729 H   0  0  0  0  0
    7.4751   -0.9891   -1.1528 H   0  0  0  0  0
    7.4790   -3.3772   -1.9513 H   0  0  0  0  0
    7.1078   -3.9259   -0.3221 H   0  0  0  0  0
    9.2277   -2.9389    0.5273 H   0  0  0  0  0
    9.6128   -2.3218   -1.0749 H   0  0  0  0  0
    9.3040   -5.2793   -0.3099 H   0  0  0  0  0
   10.8341   -4.4333   -0.5191 H   0  0  0  0  0
    9.3409   -2.7122   -5.4548 H   0  0  0  0  0
    9.4756   -4.1818   -6.4737 H   0  0  0  0  0
   13.4301   -3.5948   -7.2382 H   0  0  0  0  0
   14.0673   -2.3673   -9.2934 H   0  0  0  0  0
   12.5312   -0.6687  -10.2525 H   0  0  0  0  0
   10.3623   -0.1991   -9.1456 H   0  0  0  0  0
    9.7191   -1.3973   -7.1113 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
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 15 41  1  0  0  0
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 17 18  1  0  0  0
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 21 22  1  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL192644

>  <PubChem CID>
11418321

>  <Formula>
C22H22N4O4

>  <Molecular Weight>
406.442000

>  <IUPAC Name>
2-(phenoxymethyl)-5-[4-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)OCC2=NN=C(O2)CCCCC3=NN=C(O3)COC4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCC2=NN=C(O2)CCCCC3=NN=C(O3)COC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H22N4O4/c1-3-9-17(10-4-1)27-15-21-25-23-19(29-21)13-7-8-14-20-24-26-22(30-20)16-28-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

>  <InChI Key>
WAZGKDJKJCJCIW-UHFFFAOYSA-N

