
 CHEMBL3578001

223228  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3578001

>  <PubChem CID>
122178172

>  <Formula>
C78H103N21O19S2

>  <Molecular Weight>
1702.930000

>  <IUPAC Name>


>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C(C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)N)CC5=CC=CC=C5)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)O)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)N)CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C78H103N21O19S2/c1-41(64(105)89-51(63(80)104)21-13-31-85-76(81)82)87-67(108)53(36-47-23-27-49(101)28-24-47)95-74(115)60-40-120-119-39-59(97-70(111)54(37-48-25-29-50(102)30-26-48)91-65(106)42(2)88-75(116)62(43(3)100)99-78(117)118)73(114)90-52(22-14-32-86-77(83)84)66(107)92-55(33-44-15-7-4-8-16-44)68(109)93-56(34-45-17-9-5-10-18-45)69(110)96-58(38-61(79)103)72(113)94-57(71(112)98-60)35-46-19-11-6-12-20-46/h4-12,15-20,23-30,41-43,51-60,62,99-102H,13-14,21-22,31-40H2,1-3H3,(H2,79,103)(H2,80,104)(H,87,108)(H,88,116)(H,89,105)(H,90,114)(H,91,106)(H,92,107)(H,93,109)(H,94,113)(H,95,115)(H,96,110)(H,97,111)(H,98,112)(H,117,118)(H4,81,82,85)(H4,83,84,86)/t41-,42-,43+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-/m0/s1

>  <InChI Key>
CADGUJRMKNUYDE-XQFOLYGRSA-N

