
 CHEMBL3939061

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.2109    4.2581   -1.9103 C   0  0  0  0  0
    2.1873    2.8277   -1.3721 C   0  0  0  0  0
    0.7438    2.3311   -1.3070 C   0  0  0  0  0
    2.8824    1.9323   -2.2502 O   0  0  0  0  0
    4.2397    2.0372   -2.3827 C   0  0  0  0  0
    4.7967    1.5101   -3.5584 C   0  0  0  0  0
    6.1796    1.6012   -3.7878 C   0  0  0  0  0
    7.0239    2.2138   -2.8513 C   0  0  0  0  0
    6.4593    2.7133   -1.6713 C   0  0  0  0  0
    5.0836    2.6146   -1.4315 C   0  0  0  0  0
    8.4539    2.3603   -3.0845 C   0  0  0  0  0
    9.3198    3.1792   -2.5317 N   0  0  0  0  0
   10.4963    2.8636   -3.1780 C   0  0  0  0  0
   10.3667    1.8613   -4.0662 N   0  0  0  0  0
    9.0171    1.5346   -4.0110 O   0  0  0  0  0
   11.7539    3.5759   -2.9548 C   0  0  0  0  0
   11.8485    4.7413   -2.1916 C   0  0  0  0  0
   10.7746    5.4886   -1.4496 C   0  0  0  0  0
   11.5961    6.4398   -0.5671 C   0  0  0  0  0
   12.8841    6.7384   -1.3488 C   0  0  0  0  0
   13.0634    5.4483   -2.1010 C   0  0  0  0  0
   14.2139    4.9975   -2.7313 C   0  0  0  0  0
   14.1501    3.8120   -3.4554 C   0  0  0  0  0
   12.9362    3.1156   -3.5700 C   0  0  0  0  0
   14.0049    7.0391   -0.4899 N   0  0  0  0  0
   14.1807    8.3051   -0.0051 C   0  0  0  0  0
   13.3992    9.2116   -0.2819 O   0  0  0  0  0
   15.2957    8.4927    0.7883 N   0  0  0  0  0
   15.4446    9.7613    1.4967 C   0  0  0  0  0
   15.2151    9.5382    2.9919 C   0  0  0  0  0
   16.1308    8.4377    3.5367 C   0  0  0  0  0
   16.0489    7.1534    2.7003 C   0  0  0  0  0
   16.2523    7.4721    1.2116 C   0  0  0  0  0
   17.0435    6.2457    3.1638 O   0  0  0  0  0
    3.9705    0.8957   -4.5600 C   0  0  0  0  0
    3.3397    0.3974   -5.3986 N   0  0  0  0  0
    3.2197    4.6807   -1.8739 H   0  0  0  0  0
    1.5552    4.9127   -1.3279 H   0  0  0  0  0
    1.8978    4.2858   -2.9598 H   0  0  0  0  0
    2.5960    2.7772   -0.3570 H   0  0  0  0  0
    0.2795    2.3432   -2.2997 H   0  0  0  0  0
    0.1416    2.9464   -0.6314 H   0  0  0  0  0
    0.7110    1.2938   -0.9569 H   0  0  0  0  0
    6.5889    1.2090   -4.7192 H   0  0  0  0  0
    7.0939    3.1856   -0.9212 H   0  0  0  0  0
    4.7058    3.0034   -0.4914 H   0  0  0  0  0
   10.1588    4.8392   -0.8217 H   0  0  0  0  0
   10.1468    6.0462   -2.1521 H   0  0  0  0  0
   11.8344    5.9340    0.3802 H   0  0  0  0  0
   11.0421    7.3481   -0.3078 H   0  0  0  0  0
   12.7216    7.5553   -2.0627 H   0  0  0  0  0
   15.1392    5.5638   -2.6772 H   0  0  0  0  0
   15.0363    3.4352   -3.9605 H   0  0  0  0  0
   12.9229    2.2083   -4.1734 H   0  0  0  0  0
   14.3416    6.2738    0.0664 H   0  0  0  0  0
   14.7488   10.5180    1.1214 H   0  0  0  0  0
   16.4605   10.1317    1.3140 H   0  0  0  0  0
   15.3868   10.4711    3.5396 H   0  0  0  0  0
   14.1701    9.2489    3.1596 H   0  0  0  0  0
   17.1678    8.7977    3.5546 H   0  0  0  0  0
   15.8746    8.2175    4.5799 H   0  0  0  0  0
   15.0665    6.6895    2.8512 H   0  0  0  0  0
   17.2638    7.8640    1.0430 H   0  0  0  0  0
   16.1915    6.5610    0.6109 H   0  0  0  0  0
   16.9142    5.3977    2.7054 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
  3 43  1  0  0  0
  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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 30 31  1  0  0  0
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 31 32  1  0  0  0
 31 60  1  0  0  0
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 32 33  1  0  0  0
 32 34  1  0  0  0
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 33 63  1  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 35 36  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3939061

>  <PubChem CID>
58344897

>  <Formula>
C27H29N5O4

>  <Molecular Weight>
487.560000

>  <IUPAC Name>
(3S)-N-[(1R)-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-WMZHIEFXSA-N

