
 CHEMBL3970835

 57 61  0  0  0  0  0  0  0  0999 V2000
    5.5332    0.5161   -4.9734 C   0  0  0  0  0
    4.8289    1.6963   -5.6188 C   0  0  0  0  0
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    1.8797    3.8352   -7.2226 C   0  0  0  0  0
    2.8710    3.1085   -6.6637 N   0  0  0  0  0
    1.8557    3.4059   -3.0481 C   0  0  0  0  0
    0.8588    3.6343   -2.2217 N   0  0  0  0  0
    1.4797    3.6319   -1.0003 C   0  0  0  0  0
    2.7941    3.3795   -1.0372 N   0  0  0  0  0
    3.0478    3.2212   -2.4037 O   0  0  0  0  0
    0.6877    3.9338    0.2583 C   0  0  0  0  0
    1.2783    3.5141    1.6123 C   0  0  0  0  0
    1.7114    4.9592    1.8387 C   0  0  0  0  0
    0.8498    5.3103    0.7193 N   0  0  0  0  0
    0.5412    6.5799    0.2991 C   0  0  0  0  0
    0.8813    7.5597    0.9684 O   0  0  0  0  0
   -0.0744    6.8577   -1.0332 C   0  0  0  0  0
    0.5569    7.9082   -1.7471 C   0  0  0  0  0
    0.1267    8.3129   -3.0170 C   0  0  0  0  0
   -0.9078    7.6095   -3.6429 C   0  0  0  0  0
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   -3.4746    3.8433   -0.6232 C   0  0  0  0  0
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   -1.4452    8.0022   -4.9931 C   0  0  0  0  0
    0.6494    9.3642   -3.7215 O   0  0  0  0  0
    1.4981   10.2679   -3.0245 C   0  0  0  0  0
    6.3805    0.1873   -5.5829 H   0  0  0  0  0
    4.8386   -0.3224   -4.8598 H   0  0  0  0  0
    5.8918    0.7718   -3.9710 H   0  0  0  0  0
    4.4515    1.3678   -6.5938 H   0  0  0  0  0
    5.5341    2.5242   -5.7538 H   0  0  0  0  0
    0.0366    4.6584   -4.5352 H   0  0  0  0  0
    0.0615    4.9682   -7.0006 H   0  0  0  0  0
    1.9397    3.9503   -8.3011 H   0  0  0  0  0
   -0.3575    3.6577    0.1381 H   0  0  0  0  0
    2.0861    2.7766    1.6015 H   0  0  0  0  0
    0.5189    3.1734    2.3287 H   0  0  0  0  0
    1.4096    5.3964    2.7932 H   0  0  0  0  0
    2.7666    5.1669    1.6379 H   0  0  0  0  0
    1.3943    8.4154   -1.2714 H   0  0  0  0  0
   -2.3923    6.0768   -3.4201 H   0  0  0  0  0
   -3.4173    4.1441    1.6007 H   0  0  0  0  0
   -4.1762    3.0520   -0.8461 H   0  0  0  0  0
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    1.0454   10.6162   -2.0898 H   0  0  0  0  0
    1.6468   11.1446   -3.6635 H   0  0  0  0  0
    2.4778    9.8132   -2.8465 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
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  4  9  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3970835

>  <PubChem CID>
86268731

>  <Formula>
C23H23N7O4

>  <Molecular Weight>
461.482000

>  <IUPAC Name>
[(2S)-2-[5-(2-ethoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC1=C(C=CC=N1)C2=NC(=NO2)C3CCN3C(=O)C4=CC(=C(C=C4N5N=CC=N5)C)OC

>  <Isomeric SMILES>
CCOC1=C(C=CC=N1)C2=NC(=NO2)[C@@H]3CCN3C(=O)C4=CC(=C(C=C4N5N=CC=N5)C)OC

>  <InChI Std. ID>
InChI=1S/C23H23N7O4/c1-4-33-21-15(6-5-8-24-21)22-27-20(28-34-22)17-7-11-29(17)23(31)16-13-19(32-3)14(2)12-18(16)30-25-9-10-26-30/h5-6,8-10,12-13,17H,4,7,11H2,1-3H3/t17-/m0/s1

>  <InChI Key>
ACZVEIWPNAHIKZ-KRWDZBQOSA-N

