
 CHEMBL406142

216225  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL406142

>  <PubChem CID>
44264475

>  <Formula>
C82H102N16O14S2

>  <Molecular Weight>
1599.936000

>  <IUPAC Name>


>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSCCSCCC6C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC7C=CN(C7=O)C(C(=O)N6)CC(C)C)CC8=CC=CC=C8)C)CC9=CNC1=CC=CC=C19)CCC(=O)N

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSCCSCC[C@@H]6C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)NC7C=CN(C7=O)[C@H](C(=O)N6)CC(C)C)CC8=CC=CC=C8)C)CC9=CNC1=CC=CC=C19)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C82H102N16O14S2/c1-47(2)39-67-77(107)89-59(73(103)87-57(25-27-69(83)99)71(101)93-63(43-51-45-85-55-23-15-13-21-53(51)55)79(109)95(5)65(41-49-17-9-7-10-18-49)75(105)91-61-29-33-97(67)81(61)111)31-35-113-37-38-114-36-32-60-74(104)88-58(26-28-70(84)100)72(102)94-64(44-52-46-86-56-24-16-14-22-54(52)56)80(110)96(6)66(42-50-19-11-8-12-20-50)76(106)92-62-30-34-98(82(62)112)68(40-48(3)4)78(108)90-60/h7-24,29-30,33-34,45-48,57-68,85-86H,25-28,31-32,35-44H2,1-6H3,(H2,83,99)(H2,84,100)(H,87,103)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,106)(H,93,101)(H,94,102)/t57?,58?,59-,60-,61?,62?,63?,64?,65+,66+,67+,68+/m1/s1

>  <InChI Key>
LMCOMIDLRGMFCZ-RIPOXUOASA-N

