
 CHEMBL3910626

 68 72  0  0  0  0  0  0  0  0999 V2000
    8.5374   -5.0307   -6.1878 C   0  0  0  0  0
    7.3309   -4.8412   -5.2692 C   0  0  0  0  0
    6.6483   -6.1827   -5.0167 C   0  0  0  0  0
    7.7384   -4.3280   -3.9914 O   0  0  0  0  0
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    9.5393   -1.3498   -2.8501 C   0  0  0  0  0
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    9.5636    1.0037   -3.6291 C   0  0  0  0  0
   10.7310    1.4399   -3.2177 N   0  0  0  0  0
   10.6432    2.7976   -3.4547 C   0  0  0  0  0
    9.4637    3.1843   -3.9655 N   0  0  0  0  0
    8.7493    1.9987   -4.0849 O   0  0  0  0  0
   11.7630    3.6940   -3.2103 C   0  0  0  0  0
   11.6065    5.0346   -2.8611 C   0  0  0  0  0
   10.3453    5.8222   -2.6416 C   0  0  0  0  0
   10.8811    7.2610   -2.6263 C   0  0  0  0  0
   12.3135    7.1942   -2.0620 C   0  0  0  0  0
   12.7264    5.8380   -2.5776 C   0  0  0  0  0
   14.0176    5.3480   -2.7161 C   0  0  0  0  0
   14.1896    4.0175   -3.0869 C   0  0  0  0  0
   13.0752    3.1965   -3.3148 C   0  0  0  0  0
   12.2673    7.2540   -0.5962 N   0  0  0  0  0
   13.6050    7.3303    0.0039 C   0  0  0  0  0
   13.5227    7.4251    1.5429 C   0  0  0  0  0
   14.8413    7.3575    2.2124 N   0  0  0  0  0
   14.6443    7.2427    3.6680 C   0  0  0  0  0
   15.9719    7.1595    4.4219 C   0  0  0  0  0
   16.8621    8.3509    4.0971 C   0  0  0  0  0
   17.0331    8.4742    2.5901 C   0  0  0  0  0
   15.6793    8.5207    1.8794 C   0  0  0  0  0
    9.5976   -3.6588   -2.0412 C   0  0  0  0  0
   10.0425   -4.4231   -1.2929 N   0  0  0  0  0
    9.1363   -4.1176   -6.2640 H   0  0  0  0  0
    8.2174   -5.3145   -7.1953 H   0  0  0  0  0
    9.2037   -5.8113   -5.8043 H   0  0  0  0  0
    6.5857   -4.1953   -5.7420 H   0  0  0  0  0
    7.3299   -6.8877   -4.5283 H   0  0  0  0  0
    6.2927   -6.6269   -5.9516 H   0  0  0  0  0
    5.7930   -6.0531   -4.3447 H   0  0  0  0  0
   10.3005   -1.0971   -2.1104 H   0  0  0  0  0
    7.6344    0.0586   -5.2949 H   0  0  0  0  0
    6.8185   -2.2070   -5.4671 H   0  0  0  0  0
    9.8903    5.5534   -1.6830 H   0  0  0  0  0
    9.6191    5.7089   -3.4500 H   0  0  0  0  0
   10.2229    7.9415   -2.0744 H   0  0  0  0  0
   10.9230    7.6369   -3.6592 H   0  0  0  0  0
   12.9150    8.0059   -2.4861 H   0  0  0  0  0
   14.8791    5.9763   -2.5109 H   0  0  0  0  0
   15.1918    3.6059   -3.1799 H   0  0  0  0  0
   13.2424    2.1538   -3.5815 H   0  0  0  0  0
   11.7928    6.4222   -0.2441 H   0  0  0  0  0
   14.1192    8.2092   -0.3981 H   0  0  0  0  0
   14.1933    6.4419   -0.2449 H   0  0  0  0  0
   12.9157    6.5779    1.8908 H   0  0  0  0  0
   12.9882    8.3402    1.8303 H   0  0  0  0  0
   14.0741    6.3325    3.8914 H   0  0  0  0  0
   14.0627    8.0930    4.0477 H   0  0  0  0  0
   15.7827    7.1227    5.5006 H   0  0  0  0  0
   16.4906    6.2297    4.1555 H   0  0  0  0  0
   16.4090    9.2685    4.4922 H   0  0  0  0  0
   17.8384    8.2375    4.5802 H   0  0  0  0  0
   17.6038    9.3796    2.3545 H   0  0  0  0  0
   17.6159    7.6227    2.2160 H   0  0  0  0  0
   15.1632    9.4554    2.1337 H   0  0  0  0  0
   15.8876    8.5429    0.8045 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
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  9 44  1  0  0  0
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 34 35  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3910626

>  <PubChem CID>
52939409

>  <Formula>
C28H33N5O2

>  <Molecular Weight>
471.605000

>  <IUPAC Name>
5-[3-[1-(2-piperidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCN5CCCCC5)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCN5CCCCC5)C#N

>  <InChI Std. ID>
InChI=1S/C28H33N5O2/c1-19(2)34-26-12-9-20(17-21(26)18-29)28-31-27(32-35-28)24-8-6-7-23-22(24)10-11-25(23)30-13-16-33-14-4-3-5-15-33/h6-9,12,17,19,25,30H,3-5,10-11,13-16H2,1-2H3

>  <InChI Key>
AFFVZKJMKBGURV-UHFFFAOYSA-N

