
 CHEMBL3800591

 75 77  0  0  0  0  0  0  0  0999 V2000
    3.8800   -1.3385    3.5421 C   0  0  0  0  0
    5.2649   -1.3277    2.9147 C   0  0  0  0  0
    5.9457    0.0332    3.0808 C   0  0  0  0  0
    7.3599    0.0149    2.4830 C   0  0  0  0  0
    8.0663    1.3087    2.5704 N   0  0  0  0  0
    8.3325    1.6803    3.9636 C   0  0  0  0  0
    9.3194    1.2211    1.7867 C   0  0  0  0  0
   10.0886    2.5191    1.7214 C   0  0  0  0  0
   11.3020    2.8365    2.3183 C   0  0  0  0  0
   11.6803    4.1872    2.0236 C   0  0  0  0  0
   10.7608    4.8502    1.2374 C   0  0  0  0  0
    9.4635    3.8292    0.8076 S   0  0  0  0  0
   10.8221    6.2173    0.8105 C   0  0  0  0  0
   11.8454    7.0145    1.0492 N   0  0  0  0  0
   11.4410    8.2128    0.5057 C   0  0  0  0  0
   10.2256    8.1704   -0.0607 N   0  0  0  0  0
    9.8169    6.8561    0.1328 O   0  0  0  0  0
   12.2770    9.4063    0.5346 C   0  0  0  0  0
   11.7333   10.6624    0.2309 C   0  0  0  0  0
   12.5324   11.8131    0.2211 C   0  0  0  0  0
   13.9111   11.6875    0.4486 C   0  0  0  0  0
   14.4681   10.4572    0.8422 C   0  0  0  0  0
   13.6346    9.3234    0.8722 C   0  0  0  0  0
   15.9105   10.3176    1.2711 C   0  0  0  0  0
   16.7504    9.5077    0.2935 C   0  0  0  0  0
   14.6926   12.8089    0.3104 O   0  0  0  0  0
   15.4790   12.7421   -0.8910 C   0  0  0  0  0
   15.1601   13.9222   -1.8120 C   0  0  0  0  0
   15.5535   15.2676   -1.1833 C   0  0  0  0  0
   15.2058   16.3797   -2.0639 N   0  0  0  0  0
   14.0357   17.0807   -2.1051 C   0  0  0  0  0
   13.9064   17.9862   -2.9292 O   0  0  0  0  0
   12.9343   16.7591   -1.0987 C   0  0  0  0  0
   13.1401   17.4297    0.1324 O   0  0  0  0  0
   15.8691   13.7541   -3.0476 O   0  0  0  0  0
   11.8891   13.1365   -0.0725 C   0  0  0  0  0
   12.1093    1.9173    3.1747 C   0  0  0  0  0
    3.4219   -2.3263    3.4315 H   0  0  0  0  0
    3.2263   -0.6036    3.0620 H   0  0  0  0  0
    3.9316   -1.1069    4.6109 H   0  0  0  0  0
    5.1825   -1.5784    1.8510 H   0  0  0  0  0
    5.8758   -2.1067    3.3860 H   0  0  0  0  0
    5.9792    0.2717    4.1490 H   0  0  0  0  0
    5.3459    0.8094    2.5899 H   0  0  0  0  0
    7.2593   -0.2614    1.4249 H   0  0  0  0  0
    7.9524   -0.7758    2.9622 H   0  0  0  0  0
    7.4023    1.8190    4.5225 H   0  0  0  0  0
    8.8428    2.6465    4.0335 H   0  0  0  0  0
    8.9408    0.9302    4.4808 H   0  0  0  0  0
    9.0840    0.9274    0.7542 H   0  0  0  0  0
    9.9637    0.4288    2.1896 H   0  0  0  0  0
   12.5824    4.6622    2.3944 H   0  0  0  0  0
   10.6721   10.7492    0.0062 H   0  0  0  0  0
   14.0553    8.3595    1.1577 H   0  0  0  0  0
   15.9343    9.8370    2.2576 H   0  0  0  0  0
   16.3720   11.3004    1.4163 H   0  0  0  0  0
   16.3836    8.4800    0.2042 H   0  0  0  0  0
   17.7884    9.4626    0.6385 H   0  0  0  0  0
   16.7445    9.9536   -0.7058 H   0  0  0  0  0
   15.3323   11.8075   -1.4505 H   0  0  0  0  0
   16.5377   12.7670   -0.6054 H   0  0  0  0  0
   14.0913   13.9204   -2.0489 H   0  0  0  0  0
   16.6402   15.3197   -1.0546 H   0  0  0  0  0
   15.0803   15.4115   -0.2085 H   0  0  0  0  0
   15.8994   16.6992   -2.7309 H   0  0  0  0  0
   12.8892   15.6871   -0.9129 H   0  0  0  0  0
   11.9659   17.0551   -1.5145 H   0  0  0  0  0
   13.1548   18.3819   -0.0766 H   0  0  0  0  0
   15.5713   14.4720   -3.6355 H   0  0  0  0  0
   11.9624   13.3649   -1.1389 H   0  0  0  0  0
   12.3591   13.9336    0.5113 H   0  0  0  0  0
   10.8300   13.1289    0.2076 H   0  0  0  0  0
   12.9942    2.4223    3.5753 H   0  0  0  0  0
   12.4461    1.0525    2.5944 H   0  0  0  0  0
   11.5149    1.5612    4.0220 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
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 24 25  1  0  0  0
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 24 56  1  0  0  0
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 25 59  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 35  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
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 36 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3800591

>  <PubChem CID>
66829308

>  <Formula>
C27H38N4O5S

>  <Molecular Weight>
530.684000

>  <IUPAC Name>
N-[(2S)-3-[4-[5-[5-[[butyl(methyl)amino]methyl]-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCN(C)CC1=C(C=C(S1)C2=NC(=NO2)C3=CC(=C(C(=C3)CC)OCC(CNC(=O)CO)O)C)C

>  <Isomeric SMILES>
CCCCN(C)CC1=C(C=C(S1)C2=NC(=NO2)C3=CC(=C(C(=C3)CC)OC[C@H](CNC(=O)CO)O)C)C

>  <InChI Std. ID>
InChI=1S/C27H38N4O5S/c1-6-8-9-31(5)14-23-17(3)11-22(37-23)27-29-26(30-36-27)20-10-18(4)25(19(7-2)12-20)35-16-21(33)13-28-24(34)15-32/h10-12,21,32-33H,6-9,13-16H2,1-5H3,(H,28,34)/t21-/m0/s1

>  <InChI Key>
AYGKUFKYYOKPQX-NRFANRHFSA-N

