
 CHEMBL494603

 50 54  0  0  0  0  0  0  0  0999 V2000
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   -1.1926   -0.5935    0.0980 C   0  0  0  0  0
   -0.4640   -1.6397   -0.5558 O   0  0  0  0  0
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    1.6040   -0.3512   -0.2621 C   0  0  0  0  0
    0.9102    0.7995    0.3614 N   0  0  0  0  0
    1.0003    0.8106    1.8348 C   0  0  0  0  0
    2.4080    1.1393    2.3536 C   0  0  0  0  0
    2.4468    1.1889    3.8099 N   0  0  0  0  0
    2.3685    2.3423    4.5444 C   0  0  0  0  0
    2.4511    1.9995    5.8766 C   0  0  0  0  0
    2.5859    0.5839    5.9595 C   0  0  0  0  0
    2.7113   -0.3403    7.0201 C   0  0  0  0  0
    2.8166   -1.7074    6.7431 C   0  0  0  0  0
    2.7999   -2.1662    5.4307 C   0  0  0  0  0
    2.6813   -1.2758    4.3605 C   0  0  0  0  0
    2.5760    0.0961    4.6459 C   0  0  0  0  0
    2.3953    2.9805    6.9959 C   0  0  0  0  0
    2.2380    4.2800    6.8312 N   0  0  0  0  0
    2.2404    4.7500    8.1224 C   0  0  0  0  0
    2.3691    3.8056    9.0632 N   0  0  0  0  0
    2.4830    2.6319    8.3196 O   0  0  0  0  0
    2.0538    6.1895    8.4521 C   0  0  0  0  0
    3.3407    6.9651    8.4202 C   0  0  0  0  0
    3.9210    7.6172    7.3489 C   0  0  0  0  0
    5.1431    8.2583    7.7015 C   0  0  0  0  0
    5.4574    8.0744    9.0292 C   0  0  0  0  0
    4.2809    7.1393    9.8442 S   0  0  0  0  0
   -0.5097    1.0172   -1.1575 H   0  0  0  0  0
   -1.0828    1.5573    0.4082 H   0  0  0  0  0
   -2.1920   -0.5632   -0.3474 H   0  0  0  0  0
   -1.3131   -0.8460    1.1575 H   0  0  0  0  0
    0.8817   -2.0176    0.9716 H   0  0  0  0  0
    1.4025   -2.4727   -0.6519 H   0  0  0  0  0
    2.6392   -0.4280    0.0837 H   0  0  0  0  0
    1.6669   -0.1433   -1.3384 H   0  0  0  0  0
    0.6487   -0.1328    2.2683 H   0  0  0  0  0
    0.3261    1.5880    2.2203 H   0  0  0  0  0
    2.7406    2.1153    1.9805 H   0  0  0  0  0
    3.1515    0.3993    2.0417 H   0  0  0  0  0
    2.2617    3.3103    4.0710 H   0  0  0  0  0
    2.7264   -0.0025    8.0527 H   0  0  0  0  0
    2.9123   -2.4153    7.5637 H   0  0  0  0  0
    2.8819   -3.2330    5.2342 H   0  0  0  0  0
    2.6719   -1.6482    3.3417 H   0  0  0  0  0
    1.5693    6.2902    9.4318 H   0  0  0  0  0
    1.3555    6.6289    7.7281 H   0  0  0  0  0
    3.4898    7.6299    6.3548 H   0  0  0  0  0
    5.7626    8.8233    7.0159 H   0  0  0  0  0
    6.3222    8.4436    9.5635 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
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  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
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  5 35  1  0  0  0
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  6  7  1  0  0  0
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  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
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  8 40  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL494603

>  <PubChem CID>
10200677

>  <Formula>
C21H22N4O2S

>  <Molecular Weight>
394.493000

>  <IUPAC Name>
4-[2-[3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]ethyl]morpholine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCN2C=C(C3=CC=CC=C32)C4=NC(=NO4)CC5=CC=CS5

>  <Isomeric SMILES>
C1COCCN1CCN2C=C(C3=CC=CC=C32)C4=NC(=NO4)CC5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C21H22N4O2S/c1-2-6-19-17(5-1)18(15-25(19)8-7-24-9-11-26-12-10-24)21-22-20(23-27-21)14-16-4-3-13-28-16/h1-6,13,15H,7-12,14H2

>  <InChI Key>
CLTLMZDQIBJPKB-UHFFFAOYSA-N

