
 CHEMBL3977376

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.7590    0.2217   -1.0953 C   0  0  0  0  0
    2.0291    1.1152   -2.3040 C   0  0  0  0  0
    0.7033    1.6016   -2.8859 C   0  0  0  0  0
    2.7574    2.2850   -1.9064 O   0  0  0  0  0
    4.1180    2.2890   -2.0639 C   0  0  0  0  0
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    6.1411    3.6162   -2.3306 C   0  0  0  0  0
    6.9360    2.4626   -2.2670 C   0  0  0  0  0
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    4.9078    1.1387   -2.0072 C   0  0  0  0  0
    8.3867    2.5667   -2.3601 C   0  0  0  0  0
    9.1554    3.6268   -2.4617 N   0  0  0  0  0
   10.4210    3.0803   -2.5058 C   0  0  0  0  0
   10.4336    1.7376   -2.4458 N   0  0  0  0  0
    9.0910    1.3980   -2.3420 O   0  0  0  0  0
   11.6332    3.8829   -2.6112 C   0  0  0  0  0
   11.6941    5.2136   -2.1957 C   0  0  0  0  0
   10.5972    6.0786   -1.6509 C   0  0  0  0  0
   11.3701    7.2353   -1.0117 C   0  0  0  0  0
   12.7330    7.3356   -1.7226 C   0  0  0  0  0
   12.8889    5.9453   -2.2861 C   0  0  0  0  0
   14.0334    5.3814   -2.8391 C   0  0  0  0  0
   13.9919    4.0532   -3.2543 C   0  0  0  0  0
   12.8095    3.3100   -3.1303 C   0  0  0  0  0
   13.8149    7.6320   -0.8056 N   0  0  0  0  0
   13.8595    8.7873   -0.0782 C   0  0  0  0  0
   13.0059    9.6622   -0.1811 O   0  0  0  0  0
   14.9466    8.8749    0.7808 N   0  0  0  0  0
   15.7452    7.7289    1.2288 C   0  0  0  0  0
   17.2136    8.1176    1.3608 C   0  0  0  0  0
   17.3778    9.3135    2.2927 C   0  0  0  0  0
   16.5045   10.4887    1.8488 C   0  0  0  0  0
   15.0468   10.0543    1.6370 C   0  0  0  0  0
   16.5911   11.5080    2.8416 O   0  0  0  0  0
    3.9705    4.7456   -2.3163 C   0  0  0  0  0
    3.3820    5.7426   -2.4077 N   0  0  0  0  0
    2.6849   -0.0913   -0.6052 H   0  0  0  0  0
    1.2084   -0.6772   -1.3903 H   0  0  0  0  0
    1.1770    0.7548   -0.3358 H   0  0  0  0  0
    2.5564    0.5626   -3.0915 H   0  0  0  0  0
    0.1254    2.1547   -2.1363 H   0  0  0  0  0
    0.0970    0.7646   -3.2457 H   0  0  0  0  0
    0.8790    2.2917   -3.7179 H   0  0  0  0  0
    6.6163    4.5897   -2.4612 H   0  0  0  0  0
    6.8792    0.3050   -2.0444 H   0  0  0  0  0
    4.4765    0.1536   -1.8639 H   0  0  0  0  0
    9.9898    5.5699   -0.8971 H   0  0  0  0  0
    9.9603    6.4349   -2.4674 H   0  0  0  0  0
   11.5068    7.0217    0.0576 H   0  0  0  0  0
   10.8085    8.1745   -1.0712 H   0  0  0  0  0
   12.7124    8.0779   -2.5286 H   0  0  0  0  0
   14.9510    5.9517   -2.9420 H   0  0  0  0  0
   14.8797    3.5856   -3.6734 H   0  0  0  0  0
   12.8145    2.2712   -3.4582 H   0  0  0  0  0
   14.7219    7.3107   -1.0963 H   0  0  0  0  0
   15.6578    6.8699    0.5602 H   0  0  0  0  0
   15.3418    7.4109    2.1983 H   0  0  0  0  0
   17.7926    7.2676    1.7379 H   0  0  0  0  0
   17.6139    8.3710    0.3710 H   0  0  0  0  0
   17.1188    9.0240    3.3193 H   0  0  0  0  0
   18.4290    9.6238    2.3260 H   0  0  0  0  0
   16.9041   10.8944    0.9114 H   0  0  0  0  0
   14.5733    9.8136    2.5979 H   0  0  0  0  0
   14.4778   10.8943    1.2228 H   0  0  0  0  0
   16.0530   12.2599    2.5375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
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  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
 32 34  1  0  0  0
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 34 65  1  0  0  0
 35 36  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3977376

>  <PubChem CID>
58344642

>  <Formula>
C27H29N5O4

>  <Molecular Weight>
487.560000

>  <IUPAC Name>
(3S)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NC(=O)N5CCCC(C5)O)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NC(=O)N5CCC[C@@H](C5)O)C#N

>  <InChI Std. ID>
InChI=1S/C27H29N5O4/c1-16(2)35-24-11-8-17(13-18(24)14-28)26-30-25(31-36-26)22-7-3-6-21-20(22)9-10-23(21)29-27(34)32-12-4-5-19(33)15-32/h3,6-8,11,13,16,19,23,33H,4-5,9-10,12,15H2,1-2H3,(H,29,34)/t19-,23-/m0/s1

>  <InChI Key>
AGXOFTPHIOIAFM-CVDCTZTESA-N

