
 CHEMBL472485

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.7812    1.1987   -5.8691 C   0  0  0  0  0
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    3.0400    1.1021   -3.0359 C   0  0  0  0  0
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    4.8403   -0.3751   -2.1137 C   0  0  0  0  0
    6.0472   -1.1874   -2.2555 C   0  0  0  0  0
    7.3037   -0.5898   -2.1268 C   0  0  0  0  0
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    8.3893   -2.7508   -2.4124 C   0  0  0  0  0
    7.1234   -3.3366   -2.5704 C   0  0  0  0  0
    5.9605   -2.5603   -2.4939 C   0  0  0  0  0
    9.6147   -3.5378   -2.4440 C   0  0  0  0  0
   10.8732   -3.1530   -2.3439 N   0  0  0  0  0
   11.6438   -4.2948   -2.4247 N   0  0  0  0  0
   10.8025   -5.2980   -2.5646 C   0  0  0  0  0
    9.4927   -4.8979   -2.5739 O   0  0  0  0  0
   11.0879   -6.7395   -2.7315 C   0  0  0  0  0
   10.6128   -7.3753   -4.3745 S   0  0  0  0  0
   11.6738   -6.3232   -5.4257 C   0  0  0  0  0
   11.4707   -6.6877   -6.8942 C   0  0  0  0  0
   12.3119   -5.8454   -7.6886 O   0  0  0  0  0
   12.2346   -6.0122   -9.0457 C   0  0  0  0  0
   13.0594   -5.1635   -9.7895 C   0  0  0  0  0
   13.0760   -5.2319  -11.1833 C   0  0  0  0  0
   12.2659   -6.1518  -11.8449 C   0  0  0  0  0
   11.4404   -7.0012  -11.1097 C   0  0  0  0  0
   11.4247   -6.9327   -9.7144 C   0  0  0  0  0
    0.4241    0.5713   -6.6904 H   0  0  0  0  0
    0.9295    2.2157   -6.2560 H   0  0  0  0  0
   -0.6970    0.2631   -4.6096 H   0  0  0  0  0
   -0.9617    2.0043   -4.8378 H   0  0  0  0  0
    0.9665    2.5634   -3.4869 H   0  0  0  0  0
    0.2248    1.2200   -2.5819 H   0  0  0  0  0
    2.9109    1.3374   -5.5736 H   0  0  0  0  0
    2.2973   -0.3255   -5.6148 H   0  0  0  0  0
    2.7553    1.1714   -1.9778 H   0  0  0  0  0
    3.3460    2.1117   -3.3421 H   0  0  0  0  0
    4.6179    0.0284   -4.1651 H   0  0  0  0  0
    4.4866   -0.2242   -1.0976 H   0  0  0  0  0
    7.3888    0.4804   -1.9526 H   0  0  0  0  0
    9.4318   -0.8802   -2.0908 H   0  0  0  0  0
    7.0251   -4.4064   -2.7453 H   0  0  0  0  0
    4.9889   -3.0364   -2.6084 H   0  0  0  0  0
   10.5330   -7.3100   -1.9789 H   0  0  0  0  0
   12.1511   -6.9422   -2.5708 H   0  0  0  0  0
   12.7239   -6.4585   -5.1465 H   0  0  0  0  0
   11.4266   -5.2662   -5.2798 H   0  0  0  0  0
   10.4219   -6.5232   -7.1695 H   0  0  0  0  0
   11.7474   -7.7370   -7.0569 H   0  0  0  0  0
   13.6930   -4.4434   -9.2777 H   0  0  0  0  0
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   12.2763   -6.2073  -12.9298 H   0  0  0  0  0
   10.8067   -7.7194  -11.6235 H   0  0  0  0  0
   10.7673   -7.6131   -9.1814 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472485

>  <PubChem CID>
9823530

>  <Formula>
C24H27N3O2S

>  <Molecular Weight>
421.559000

>  <IUPAC Name>
2-(2-phenoxyethylsulfanylmethyl)-5-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-1,3,4-oxadiazole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)CC=CC2=CC=C(C=C2)C3=NN=C(O3)CSCCOC4=CC=CC=C4

>  <Isomeric SMILES>
C1CCN(C1)C/C=C/C2=CC=C(C=C2)C3=NN=C(O3)CSCCOC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H27N3O2S/c1-2-8-22(9-3-1)28-17-18-30-19-23-25-26-24(29-23)21-12-10-20(11-13-21)7-6-16-27-14-4-5-15-27/h1-3,6-13H,4-5,14-19H2/b7-6+

>  <InChI Key>
AOVYQQZRAIMKCT-VOTSOKGWSA-N

