
 CHEMBL3948795

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.2682    3.3629   -2.7393 C   0  0  0  0  0
    2.1607    2.9806   -1.2613 C   0  0  0  0  0
    0.7386    2.5038   -0.9696 C   0  0  0  0  0
    3.0274    1.8873   -0.9211 O   0  0  0  0  0
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    7.1520    2.2598   -1.5538 C   0  0  0  0  0
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    5.0299    3.2802   -0.9240 C   0  0  0  0  0
    8.5605    2.4177   -1.8916 C   0  0  0  0  0
    9.3136    3.4937   -1.8785 N   0  0  0  0  0
   10.5305    3.0240   -2.3241 C   0  0  0  0  0
   10.5236    1.7101   -2.6123 N   0  0  0  0  0
    9.2243    1.3096   -2.3269 O   0  0  0  0  0
   11.7258    3.8601   -2.4246 C   0  0  0  0  0
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   12.7768    7.3430   -1.5852 C   0  0  0  0  0
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   12.9356    3.2935   -2.8770 C   0  0  0  0  0
   13.6939    7.5678   -0.4840 N   0  0  0  0  0
   14.4441    8.6997   -0.3627 C   0  0  0  0  0
   14.3907    9.6032   -1.1917 O   0  0  0  0  0
   15.2479    8.7527    0.7656 N   0  0  0  0  0
   16.2651    9.8003    0.8418 C   0  0  0  0  0
   16.2752   10.4771    2.2090 C   0  0  0  0  0
   16.4240    9.4529    3.3283 C   0  0  0  0  0
   15.3355    8.3871    3.2342 C   0  0  0  0  0
   15.2982    7.7522    1.8363 C   0  0  0  0  0
   15.5889    7.3925    4.2242 O   0  0  0  0  0
    4.5111   -0.3854   -1.4493 C   0  0  0  0  0
    4.0560   -1.4492   -1.5263 N   0  0  0  0  0
    3.2518    3.7783   -2.9788 H   0  0  0  0  0
    1.5198    4.1154   -3.0070 H   0  0  0  0  0
    2.1336    2.4859   -3.3817 H   0  0  0  0  0
    2.3609    3.8424   -0.6151 H   0  0  0  0  0
    0.4903    1.6231   -1.5733 H   0  0  0  0  0
    0.0047    3.2884   -1.1783 H   0  0  0  0  0
    0.6415    2.2036    0.0791 H   0  0  0  0  0
    7.0668    0.1195   -1.8783 H   0  0  0  0  0
    6.8832    4.3563   -1.0913 H   0  0  0  0  0
    4.4947    4.1797   -0.6356 H   0  0  0  0  0
    9.9853    5.6545   -0.8685 H   0  0  0  0  0
   10.0123    6.3666   -2.5117 H   0  0  0  0  0
   11.2996    7.2892    0.0262 H   0  0  0  0  0
   10.8003    8.2580   -1.3455 H   0  0  0  0  0
   12.9092    8.0702   -2.3933 H   0  0  0  0  0
   15.0418    5.9613   -2.6120 H   0  0  0  0  0
   15.0311    3.5758   -3.3171 H   0  0  0  0  0
   12.9730    2.2474   -3.1793 H   0  0  0  0  0
   14.0452    6.7347   -0.0444 H   0  0  0  0  0
   16.1213   10.5547    0.0620 H   0  0  0  0  0
   17.2331    9.3207    0.6502 H   0  0  0  0  0
   17.0941   11.2030    2.2584 H   0  0  0  0  0
   15.3390   11.0319    2.3482 H   0  0  0  0  0
   17.4141    8.9815    3.2804 H   0  0  0  0  0
   16.3751    9.9487    4.3051 H   0  0  0  0  0
   14.3648    8.8472    3.4561 H   0  0  0  0  0
   16.1882    7.1326    1.6695 H   0  0  0  0  0
   14.4411    7.0739    1.8046 H   0  0  0  0  0
   14.8167    6.8015    4.2549 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
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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
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M  END

>  <Chemical Name>
CHEMBL3948795

>  <PubChem CID>
58344538

>  <Formula>
C27H29N5O4

>  <Molecular Weight>
487.560000

>  <IUPAC Name>
(3R)-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-/m1/s1

>  <InChI Key>
AGXOFTPHIOIAFM-AUSIDOKSSA-N

