
 CHEMBL408135

 90 96  0  0  0  0  0  0  0  0999 V2000
   19.7935    9.6466   -1.2718 C   0  0  0  0  0
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   13.4535    8.7010   -0.0951 H   0  0  0  0  0
   13.1419   10.2882    0.5666 H   0  0  0  0  0
   12.5017    9.3093    2.7524 H   0  0  0  0  0
   12.8568    7.6761    2.1681 H   0  0  0  0  0
    7.4066    7.4646   -0.7629 H   0  0  0  0  0
    5.8727    9.3384   -1.0583 H   0  0  0  0  0
    9.1170   12.1196   -0.5310 H   0  0  0  0  0
   10.7070   10.2392   -0.4567 H   0  0  0  0  0
    4.7620   11.2513    2.0405 H   0  0  0  0  0
    5.6616   10.0728    1.1329 H   0  0  0  0  0
    3.2760    9.4684    1.2005 H   0  0  0  0  0
    3.7008    9.8106   -0.4924 H   0  0  0  0  0
    4.4938   13.7158   -0.6936 H   0  0  0  0  0
    4.7405   13.7349    1.0710 H   0  0  0  0  0
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    1.9386    5.0573   -0.6155 H   0  0  0  0  0
    1.8506    6.0289    1.6573 H   0  0  0  0  0
    9.2236    7.2372   -2.9864 H   0  0  0  0  0
    9.1592    3.1252   -3.1492 H   0  0  0  0  0
   10.0657    2.9171   -0.8289 H   0  0  0  0  0
   10.5218    4.9976    0.4615 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL408135

>  <PubChem CID>
10462692

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

>  <InChI Key>
FBBBXZWXQIKLII-WQZCAYQQSA-N

