
 CHEMBL3970705

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.4136   -1.2087   -2.6990 C   0  0  0  0  0
    2.8437    0.0600   -3.4260 C   0  0  0  0  0
    1.6430    0.9649   -3.6839 C   0  0  0  0  0
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    5.7426   -0.0364   -3.7040 C   0  0  0  0  0
    9.1800    1.5367   -3.9167 C   0  0  0  0  0
    9.9596    2.5218   -3.5390 N   0  0  0  0  0
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   12.4099    2.8614   -3.6571 C   0  0  0  0  0
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   11.2371    5.1840   -3.4172 C   0  0  0  0  0
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   13.1882    6.2855   -2.4253 C   0  0  0  0  0
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   13.6465    2.2009   -3.5554 C   0  0  0  0  0
   12.8113    6.3268   -0.9929 N   0  0  0  0  0
   12.5532    7.8430   -0.3325 S   0  0  0  0  0
   13.7815    8.5819   -0.5328 O   0  0  0  0  0
   11.3037    8.3594   -0.8498 O   0  0  0  0  0
   12.3828    7.5773    1.4081 C   0  0  0  0  0
   11.3415    6.5548    1.7449 C   0  0  0  0  0
   11.6590    5.3616    1.7555 O   0  0  0  0  0
   10.0959    6.9896    2.1817 N   0  0  0  0  0
    9.4653    8.2550    1.8010 C   0  0  0  0  0
    8.3299    7.9971    0.8055 C   0  0  0  0  0
    7.3251    6.9806    1.3532 C   0  0  0  0  0
    8.0185    5.7082    1.8429 C   0  0  0  0  0
    9.1703    6.0330    2.7895 C   0  0  0  0  0
    6.6048    7.5661    2.4382 O   0  0  0  0  0
    5.0486    3.0826   -1.7582 C   0  0  0  0  0
    4.5474    3.9206   -1.1286 N   0  0  0  0  0
    3.2747   -1.8607   -2.5193 H   0  0  0  0  0
    1.6702   -1.7664   -3.2766 H   0  0  0  0  0
    1.9887   -0.9731   -1.7166 H   0  0  0  0  0
    3.2811   -0.1921   -4.3986 H   0  0  0  0  0
    1.1739    1.2774   -2.7446 H   0  0  0  0  0
    0.8931    0.4638   -4.3037 H   0  0  0  0  0
    1.9628    1.8790   -4.1958 H   0  0  0  0  0
    7.5788    3.1718   -2.5341 H   0  0  0  0  0
    7.6033   -0.6097   -4.6069 H   0  0  0  0  0
    5.2747   -0.9700   -4.0035 H   0  0  0  0  0
   10.5630    5.0572   -2.5645 H   0  0  0  0  0
   10.6857    5.1036   -4.3582 H   0  0  0  0  0
   11.3190    7.3375   -3.0421 H   0  0  0  0  0
   12.3483    6.7812   -4.3490 H   0  0  0  0  0
   14.0219    6.9592   -2.6467 H   0  0  0  0  0
   15.6152    4.7122   -2.3251 H   0  0  0  0  0
   15.7355    2.3258   -3.0204 H   0  0  0  0  0
   13.7238    1.1434   -3.8047 H   0  0  0  0  0
   13.4151    5.7303   -0.4225 H   0  0  0  0  0
   12.1954    8.5366    1.8946 H   0  0  0  0  0
   13.3502    7.2225    1.7813 H   0  0  0  0  0
   10.1823    8.9493    1.3628 H   0  0  0  0  0
    9.0802    8.7229    2.7145 H   0  0  0  0  0
    7.8276    8.9455    0.5844 H   0  0  0  0  0
    8.7465    7.6101   -0.1319 H   0  0  0  0  0
    6.5949    6.7170    0.5797 H   0  0  0  0  0
    7.3011    5.0653    2.3657 H   0  0  0  0  0
    8.4046    5.1523    0.9806 H   0  0  0  0  0
    8.7913    6.4886    3.7127 H   0  0  0  0  0
    9.6903    5.1142    3.0784 H   0  0  0  0  0
    5.9417    8.1650    2.0509 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3970705

>  <PubChem CID>
58344876

>  <Formula>
C28H31N5O6S

>  <Molecular Weight>
565.645000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NS(=O)(=O)CC(=O)N5CCC(CC5)O)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NS(=O)(=O)CC(=O)N5CCC(CC5)O)C#N

>  <InChI Std. ID>
InChI=1S/C28H31N5O6S/c1-17(2)38-25-9-6-18(14-19(25)15-29)28-30-27(31-39-28)23-5-3-4-22-21(23)7-8-24(22)32-40(36,37)16-26(35)33-12-10-20(34)11-13-33/h3-6,9,14,17,20,24,32,34H,7-8,10-13,16H2,1-2H3/t24-/m0/s1

>  <InChI Key>
ACTOYVGYDQNQHQ-DEOSSOPVSA-N

