
 CHEMBL164123

 91 97  0  0  0  0  0  0  0  0999 V2000
   10.5299    5.1920    9.9906 C   0  0  0  0  0
   10.7798    4.3023    8.7866 C   0  0  0  0  0
   10.5999    5.0758    7.5922 O   0  0  0  0  0
    9.3531    5.0632    7.0491 C   0  0  0  0  0
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    9.2684    6.0611    5.9250 C   0  0  0  0  0
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    9.3637    6.4446    3.4549 C   0  0  0  0  0
    9.3959    5.8338    2.0584 C   0  0  0  0  0
    9.4548    6.8820    1.0875 O   0  0  0  0  0
   10.7935    7.2720    0.9243 N   0  0  0  0  0
   10.9093    8.3724    0.2361 C   0  0  0  0  0
    9.7515    9.1479   -0.2746 C   0  0  0  0  0
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    8.4474    9.9699   -2.1328 C   0  0  0  0  0
    7.6907   10.7604   -1.2542 C   0  0  0  0  0
    7.9660   10.7114    0.1247 C   0  0  0  0  0
    8.9915    9.9056    0.6172 C   0  0  0  0  0
    6.6240   11.7048   -1.7741 C   0  0  0  0  0
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    5.8660   14.0266   -1.6020 C   0  0  0  0  0
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    9.6872   19.6223   -2.4143 C   0  0  0  0  0
   10.6321   20.4738   -2.7503 N   0  0  0  0  0
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   11.4984   18.4802   -2.8563 C   0  0  0  0  0
   10.1722   18.3246   -2.4728 N   0  0  0  0  0
   12.5146   17.4071   -2.9620 C   0  0  0  0  0
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    6.6263   17.2692    3.5064 C   0  0  0  0  0
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    9.7177   16.2408    1.2241 Cl  0  0  0  0  0
   12.2820    8.8935   -0.0459 C   0  0  0  0  0
   12.5195   10.2091   -0.4323 C   0  0  0  0  0
   13.7517   10.7141   -0.6959 N   0  0  0  0  0
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   10.6994    4.6467   10.9232 H   0  0  0  0  0
    9.5039    5.5743    9.9867 H   0  0  0  0  0
   11.1924    6.0639    9.9664 H   0  0  0  0  0
   10.1352    3.4165    8.8042 H   0  0  0  0  0
   11.8164    3.9506    8.7940 H   0  0  0  0  0
   10.0740    6.7965    6.0385 H   0  0  0  0  0
    8.3300    6.6159    6.0414 H   0  0  0  0  0
    8.4796    4.7223    4.4267 H   0  0  0  0  0
   10.2384    4.7634    4.4961 H   0  0  0  0  0
   10.2345    7.0986    3.5892 H   0  0  0  0  0
    8.4868    7.0993    3.5374 H   0  0  0  0  0
    8.4772    5.2676    1.8734 H   0  0  0  0  0
   10.2411    5.1464    1.9321 H   0  0  0  0  0
   10.0720    8.5666   -2.3321 H   0  0  0  0  0
    8.2522    9.9931   -3.2020 H   0  0  0  0  0
    7.3933   11.3291    0.8139 H   0  0  0  0  0
    9.2078    9.8847    1.6818 H   0  0  0  0  0
    5.7071   11.4730   -1.2156 H   0  0  0  0  0
    6.3949   11.5042   -2.8285 H   0  0  0  0  0
    5.0388   13.6494   -0.9891 H   0  0  0  0  0
    5.4872   14.1289   -2.6282 H   0  0  0  0  0
    6.3545   15.3313    0.0535 H   0  0  0  0  0
    5.4925   16.1430   -1.2667 H   0  0  0  0  0
    7.7222   13.3830   -3.5574 H   0  0  0  0  0
    8.9695   12.9429   -2.3696 H   0  0  0  0  0
    7.6206   19.4267   -2.9069 H   0  0  0  0  0
   13.5187   17.8443   -2.9922 H   0  0  0  0  0
   12.3841   16.8313   -3.8824 H   0  0  0  0  0
   12.4832   16.7371   -2.0978 H   0  0  0  0  0
    8.5264   21.9701   -1.4696 H   0  0  0  0  0
    6.8890   21.6039   -2.0233 H   0  0  0  0  0
    8.1932   21.8177   -3.2043 H   0  0  0  0  0
    5.7885   19.1902    0.8344 H   0  0  0  0  0
    5.0405   18.6780    3.1339 H   0  0  0  0  0
    6.2994   17.0479    4.5199 H   0  0  0  0  0
    8.3344   15.9729    3.6252 H   0  0  0  0  0
   11.7197   10.9363   -0.5387 H   0  0  0  0  0
   15.7714   10.2990   -0.7711 H   0  0  0  0  0
   15.5417    7.9113   -0.0694 H   0  0  0  0  0
   13.2668    7.0187    0.3993 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL164123

>  <PubChem CID>
44377912

>  <Formula>
C39H40ClN7O3S

>  <Molecular Weight>
722.305000

>  <IUPAC Name>


>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)CCCCON=C(C1=CC=C(C=C1)CN2CCC3=C(C2)SC4=C3C(=NC(C5=NN=C(N54)C)C)C6=CC=CC=C6Cl)C7=CN=CC=C7

>  <Isomeric SMILES>
CCOC(=O)CCCCO/N=C(\C1=CC=C(C=C1)CN2CCC3=C(C2)SC4=C3C(=NC(C5=NN=C(N54)C)C)C6=CC=CC=C6Cl)/C7=CN=CC=C7

>  <InChI Std. ID>
InChI=1S/C39H40ClN7O3S/c1-4-49-34(48)13-7-8-21-50-45-36(29-10-9-19-41-22-29)28-16-14-27(15-17-28)23-46-20-18-31-33(24-46)51-39-35(31)37(30-11-5-6-12-32(30)40)42-25(2)38-44-43-26(3)47(38)39/h5-6,9-12,14-17,19,22,25H,4,7-8,13,18,20-21,23-24H2,1-3H3/b45-36+

>  <InChI Key>
HQHPTNLIXCXDMV-AESNPLDJSA-N

