
 CHEMBL350961

 91 97  0  0  0  0  0  0  0  0999 V2000
   19.6618    8.4257    5.2512 C   0  0  0  0  0
   18.6173    7.6848    6.0656 C   0  0  0  0  0
   17.3720    7.6963    5.3531 O   0  0  0  0  0
   16.5418    8.7435    5.6129 C   0  0  0  0  0
   16.7159    9.5985    6.4689 O   0  0  0  0  0
   15.3665    8.7141    4.6703 C   0  0  0  0  0
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   13.0135    7.9472    4.2901 C   0  0  0  0  0
   11.7445    7.3506    4.8904 C   0  0  0  0  0
   10.7478    7.2321    3.8718 O   0  0  0  0  0
   10.9648    6.0436    3.1606 N   0  0  0  0  0
   10.2457    5.9570    2.0766 C   0  0  0  0  0
    9.3350    7.0235    1.5597 C   0  0  0  0  0
    8.0395    6.6798    1.1569 C   0  0  0  0  0
    7.1961    7.6368    0.5735 C   0  0  0  0  0
    7.6430    8.9591    0.4603 C   0  0  0  0  0
    8.9299    9.3078    0.8765 C   0  0  0  0  0
    9.7826    8.3387    1.4088 C   0  0  0  0  0
    5.8603    7.2117    0.0124 C   0  0  0  0  0
    4.6873    7.5935    0.8151 N   0  0  0  0  0
    3.4420    7.2771    0.0670 C   0  0  0  0  0
    3.2503    5.7696   -0.2520 C   0  0  0  0  0
    3.5938    4.9205    0.9415 C   0  0  0  0  0
    4.2044    5.4908    2.0452 C   0  0  0  0  0
    4.6400    6.9288    2.1434 C   0  0  0  0  0
    4.3737    4.3932    3.3297 S   0  0  0  0  0
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    3.4408    3.4971    1.0992 C   0  0  0  0  0
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    2.2676    0.0138    3.3079 N   0  0  0  0  0
    3.2021    0.1236    4.2954 N   0  0  0  0  0
    3.8653    1.2499    4.1197 C   0  0  0  0  0
    3.3725    1.9106    3.0024 N   0  0  0  0  0
    5.0213    1.6634    4.9474 C   0  0  0  0  0
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    5.3345    2.7239   -1.2751 C   0  0  0  0  0
    6.3506    2.7955    0.1223 Cl  0  0  0  0  0
   10.3310    4.6795    1.3040 C   0  0  0  0  0
   10.1989    4.6376   -0.0805 C   0  0  0  0  0
   10.2153    3.4941   -0.8108 N   0  0  0  0  0
   10.3930    2.3430   -0.1245 C   0  0  0  0  0
   10.5587    2.2817    1.2505 C   0  0  0  0  0
   10.5302    3.4713    1.9745 C   0  0  0  0  0
   20.6371    8.3968    5.7444 H   0  0  0  0  0
   19.3721    9.4712    5.1037 H   0  0  0  0  0
   19.7566    7.9804    4.2549 H   0  0  0  0  0
   18.5174    8.1092    7.0708 H   0  0  0  0  0
   18.9138    6.6373    6.1830 H   0  0  0  0  0
   15.6548    8.1720    3.7613 H   0  0  0  0  0
   15.1611    9.7445    4.3577 H   0  0  0  0  0
   13.8076    8.6952    6.1610 H   0  0  0  0  0
   14.3937    7.0953    5.7190 H   0  0  0  0  0
   13.3503    7.3243    3.4520 H   0  0  0  0  0
   12.7772    8.9265    3.8550 H   0  0  0  0  0
   11.3445    8.0169    5.6617 H   0  0  0  0  0
   11.9318    6.3762    5.3573 H   0  0  0  0  0
    7.6857    5.6569    1.2731 H   0  0  0  0  0
    6.9943    9.7182    0.0272 H   0  0  0  0  0
    9.2743   10.3337    0.7707 H   0  0  0  0  0
   10.7927    8.6131    1.7017 H   0  0  0  0  0
    5.8973    6.1335   -0.1842 H   0  0  0  0  0
    5.7786    7.6785   -0.9794 H   0  0  0  0  0
    3.4090    7.8540   -0.8654 H   0  0  0  0  0
    2.5863    7.6316    0.6585 H   0  0  0  0  0
    2.2090    5.5929   -0.5445 H   0  0  0  0  0
    3.8835    5.4915   -1.1009 H   0  0  0  0  0
    3.9100    7.4661    2.7634 H   0  0  0  0  0
    5.5967    7.0182    2.6688 H   0  0  0  0  0
    0.9668    2.4071    1.6299 H   0  0  0  0  0
    5.3489    0.8275    5.5756 H   0  0  0  0  0
    4.7519    2.4853    5.6161 H   0  0  0  0  0
    5.8752    1.9528    4.3281 H   0  0  0  0  0
    0.8300   -0.5516    0.8710 H   0  0  0  0  0
   -0.2413    0.7313    0.2978 H   0  0  0  0  0
   -0.2408    0.2824    2.0123 H   0  0  0  0  0
    2.1474    2.2498   -2.4019 H   0  0  0  0  0
    3.3264    2.2668   -4.5728 H   0  0  0  0  0
    5.7869    2.5882   -4.6536 H   0  0  0  0  0
    7.0719    2.8520   -2.5612 H   0  0  0  0  0
   10.0730    5.5398   -0.6721 H   0  0  0  0  0
   10.4015    1.4392   -0.7277 H   0  0  0  0  0
   10.7017    1.3294    1.7493 H   0  0  0  0  0
   10.6478    3.4523    3.0551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  3  1  0  0  0
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  4  6  1  0  0  0
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  6  7  1  0  0  0
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 51 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350961

>  <PubChem CID>
44377911

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

>  <InChI Key>
DNRNTTDVQRLAPY-AESNPLDJSA-N

