
 CHEMBL408799

 93 98  0  0  0  0  0  0  0  0999 V2000
    3.2383    4.1193    2.3012 C   0  0  0  0  0
    3.6276    5.5807    2.1218 C   0  0  0  0  0
    4.9955    5.9084    2.7223 C   0  0  0  0  0
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    7.5395    3.3842    1.8078 C   0  0  0  0  0
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    8.8122   10.2060   -2.8014 O   0  0  0  0  0
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    9.4472   12.2313   -0.6205 S   0  0  0  0  0
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    9.9416   12.4893    1.0891 C   0  0  0  0  0
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    7.1461    8.2177    1.0624 C   0  0  0  0  0
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    7.3522   10.5617    1.6687 C   0  0  0  0  0
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    2.2055    3.9613    1.9758 H   0  0  0  0  0
    3.3148    3.8157    3.3501 H   0  0  0  0  0
    3.8768    3.4615    1.7034 H   0  0  0  0  0
    2.8731    6.2052    2.6139 H   0  0  0  0  0
    3.6003    5.8237    1.0541 H   0  0  0  0  0
    5.0260    5.5972    3.7737 H   0  0  0  0  0
    5.1500    6.9906    2.7252 H   0  0  0  0  0
    9.5787    3.6092   -0.8709 H   0  0  0  0  0
    9.5348    0.7191    2.3567 H   0  0  0  0  0
    7.6140    1.8336    3.2882 H   0  0  0  0  0
   11.1120    2.5469   -1.7052 H   0  0  0  0  0
   12.6103    1.7937   -1.3111 H   0  0  0  0  0
   11.8476    3.9044    0.6815 H   0  0  0  0  0
   13.4115    3.4698    0.0375 H   0  0  0  0  0
   12.9785    4.6833   -2.0441 H   0  0  0  0  0
   11.2787    4.8976   -1.6400 H   0  0  0  0  0
   13.6452    6.1139   -0.1450 H   0  0  0  0  0
   11.9760    6.2686    0.3931 H   0  0  0  0  0
   12.9364    7.2101   -2.3610 H   0  0  0  0  0
   12.9684    8.2230   -0.9194 H   0  0  0  0  0
   10.5219    7.9991   -0.6447 H   0  0  0  0  0
   10.4175    6.9739   -2.0630 H   0  0  0  0  0
   11.8278    9.5688   -2.5750 H   0  0  0  0  0
   10.6664    8.6868   -3.5564 H   0  0  0  0  0
   10.9747   10.5435   -0.4627 H   0  0  0  0  0
   11.0035   14.3194    0.5843 H   0  0  0  0  0
   11.8130   14.7118    2.8774 H   0  0  0  0  0
   11.2358   13.1226    4.6919 H   0  0  0  0  0
    9.8187   11.1610    4.2273 H   0  0  0  0  0
   10.3340    8.9707    2.0183 H   0  0  0  0  0
    8.9880    7.0848    1.2786 H   0  0  0  0  0
    5.2604    7.3152    0.5525 H   0  0  0  0  0
    6.4848    7.2208   -0.6946 H   0  0  0  0  0
    5.5343    9.6662    0.9800 H   0  0  0  0  0
    6.8890   11.5456    1.7362 H   0  0  0  0  0
   13.3434   -1.3252    1.5177 H   0  0  0  0  0
   14.5390   -1.0080    0.2870 H   0  0  0  0  0
   11.3979   -2.8637    1.0000 H   0  0  0  0  0
   10.6225   -4.7922   -0.3252 H   0  0  0  0  0
   11.7589   -5.3871   -2.4493 H   0  0  0  0  0
   13.6730   -4.0290   -3.2518 H   0  0  0  0  0
   14.4553   -2.0841   -1.9439 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL408799

>  <PubChem CID>
44211672

>  <Formula>
C40H42N4O6S

>  <Molecular Weight>
706.858000

>  <IUPAC Name>


>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NC2=C3C=C(C=C2)N(CCCCCCCC(=O)NS(=O)(=O)C4=CC=CC=C4C5=CC=C(CN1C3=O)C=C5)C(=O)OCC6=CC=CC=C6

>  <Isomeric SMILES>
CCCC1=NC2=C3C=C(C=C2)N(CCCCCCCC(=O)NS(=O)(=O)C4=CC=CC=C4C5=CC=C(CN1C3=O)C=C5)C(=O)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C40H42N4O6S/c1-2-13-37-41-35-24-23-32-26-34(35)39(46)44(37)27-29-19-21-31(22-20-29)33-16-10-11-17-36(33)51(48,49)42-38(45)18-9-4-3-5-12-25-43(32)40(47)50-28-30-14-7-6-8-15-30/h6-8,10-11,14-17,19-24,26H,2-5,9,12-13,18,25,27-28H2,1H3,(H,42,45)

>  <InChI Key>
DBXDZBCKNLXMMD-UHFFFAOYSA-N

