
 CHEMBL349150

 91 97  0  0  0  0  0  0  0  0999 V2000
   15.9041   11.4146   -0.9924 C   0  0  0  0  0
   16.1795   10.0363   -0.4202 C   0  0  0  0  0
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    9.5871    5.5521    3.3063 H   0  0  0  0  0
   10.0155    4.3082   -0.8962 H   0  0  0  0  0
   11.5718    3.1550   -2.4172 H   0  0  0  0  0
   13.4293    1.2335    0.9704 H   0  0  0  0  0
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   15.6694   -0.1469   -1.2196 H   0  0  0  0  0
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   15.6465   -2.7035   -1.0501 H   0  0  0  0  0
   12.5791   -0.7730   -3.1835 H   0  0  0  0  0
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   13.5293   -1.6793    4.2289 H   0  0  0  0  0
    8.8340    1.5534    1.7543 H   0  0  0  0  0
    4.8188    2.4129    1.9455 H   0  0  0  0  0
    5.2491    4.8719    2.0159 H   0  0  0  0  0
    7.5936    5.6769    1.9423 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL349150

>  <PubChem CID>
44377843

>  <Formula>
C40H41ClN6O2S

>  <Molecular Weight>
705.318000

>  <IUPAC Name>


>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)CCCCC=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)CCCC/C=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/C40H41ClN6O2S/c1-4-49-36(48)15-7-5-6-12-31(30-11-10-21-42-23-30)29-18-16-28(17-19-29)24-46-22-20-33-35(25-46)50-40-37(33)38(32-13-8-9-14-34(32)41)43-26(2)39-45-44-27(3)47(39)40/h8-14,16-19,21,23,26H,4-7,15,20,22,24-25H2,1-3H3/b31-12+

>  <InChI Key>
GCTAXPRQXHZAPH-KLPHOBTLSA-N

