
 CHEMBL323798

 90 96  0  0  0  0  0  0  0  0999 V2000
   19.8692    9.2347   -0.9548 C   0  0  0  0  0
   19.4618    8.5908    0.3579 C   0  0  0  0  0
   18.0300    8.5310    0.4239 O   0  0  0  0  0
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   11.5391    8.3334    2.6622 O   0  0  0  0  0
   11.3563    7.1504    1.9432 N   0  0  0  0  0
   10.3988    7.1763    1.0578 C   0  0  0  0  0
    9.5387    8.3500    0.6831 C   0  0  0  0  0
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    7.4173    9.3421    0.0383 C   0  0  0  0  0
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    6.0299    9.2101   -0.4911 C   0  0  0  0  0
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    6.7378   10.3454   -2.6210 C   0  0  0  0  0
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    4.6069    5.2189   -4.1543 Cl  0  0  0  0  0
   10.2237    5.8822    0.3609 C   0  0  0  0  0
   10.6844    5.7169   -0.9359 C   0  0  0  0  0
   10.8056    4.5059   -1.5338 N   0  0  0  0  0
   10.4690    3.4241   -0.7926 C   0  0  0  0  0
    9.9894    3.4931    0.5053 C   0  0  0  0  0
    9.8762    4.7475    1.0966 C   0  0  0  0  0
   20.9569    9.2528   -1.0620 H   0  0  0  0  0
   19.4914   10.2605   -1.0201 H   0  0  0  0  0
   19.4395    8.6857   -1.7998 H   0  0  0  0  0
   19.8890    9.1233    1.2148 H   0  0  0  0  0
   19.8318    7.5613    0.3970 H   0  0  0  0  0
   15.7117    8.8299   -0.0380 H   0  0  0  0  0
   15.5572   10.4893    0.5025 H   0  0  0  0  0
   15.4110    9.7181    2.8919 H   0  0  0  0  0
   15.6269    8.0470    2.3754 H   0  0  0  0  0
   13.5513    8.2246    0.9657 H   0  0  0  0  0
   13.3361    9.8795    1.4851 H   0  0  0  0  0
   13.0005    9.1633    3.8323 H   0  0  0  0  0
   13.2872    7.4693    3.3991 H   0  0  0  0  0
    7.7367    7.2168    0.2217 H   0  0  0  0  0
    7.3243   11.5053    0.0890 H   0  0  0  0  0
    9.7310   11.7660    0.6117 H   0  0  0  0  0
   11.1396    9.7933    0.9112 H   0  0  0  0  0
    7.6634   10.6760   -2.1564 H   0  0  0  0  0
    6.3439   11.2072   -3.1777 H   0  0  0  0  0
    7.4765    8.3261   -2.9914 H   0  0  0  0  0
    7.7481    9.4738   -4.3216 H   0  0  0  0  0
    3.9155   10.7344   -2.3709 H   0  0  0  0  0
    3.7148    9.1353   -1.6080 H   0  0  0  0  0
    6.4434    9.1721   -7.5744 H   0  0  0  0  0
    0.7059    7.0501   -7.8064 H   0  0  0  0  0
    1.0249    8.4372   -6.7628 H   0  0  0  0  0
    1.5277    6.7928   -6.2698 H   0  0  0  0  0
    7.0715    7.2172   -9.8347 H   0  0  0  0  0
    8.1656    8.4174   -9.1398 H   0  0  0  0  0
    6.7220    8.9469  -10.0193 H   0  0  0  0  0
    9.1168    6.3416   -5.8290 H   0  0  0  0  0
   10.1558    4.5266   -4.5029 H   0  0  0  0  0
    8.7617    3.0990   -3.0454 H   0  0  0  0  0
    6.3368    3.4878   -2.8629 H   0  0  0  0  0
   11.0355    6.5564   -1.5276 H   0  0  0  0  0
   10.6073    2.4640   -1.2835 H   0  0  0  0  0
    9.7506    2.5909    1.0579 H   0  0  0  0  0
    9.5785    4.8377    2.1380 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL323798

>  <PubChem CID>
9940231

>  <Formula>
C39H38ClN7O4S

>  <Molecular Weight>
736.288000

>  <IUPAC Name>


>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)CCCCON=C(C1=CC(=CC=C1)C(=O)N2CCC3=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)C(=O)N2CCC3=C(C2)SC4=C3C(=NC(C5=NN=C(N54)C)C)C6=CC=CC=C6Cl)/C7=CN=CC=C7

>  <InChI Std. ID>
InChI=1S/C39H38ClN7O4S/c1-4-50-33(48)16-7-8-20-51-45-35(28-13-10-18-41-22-28)26-11-9-12-27(21-26)38(49)46-19-17-30-32(23-46)52-39-34(30)36(29-14-5-6-15-31(29)40)42-24(2)37-44-43-25(3)47(37)39/h5-6,9-15,18,21-22,24H,4,7-8,16-17,19-20,23H2,1-3H3/b45-35+

>  <InChI Key>
GSSUDQZKNLRYQT-WQZCAYQQSA-N

