
 CHEMBL2304032

227232  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304032

>  <PubChem CID>
70688944

>  <Formula>
C80H112N16O17S2

>  <Molecular Weight>
1633.991000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)SCCNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCNC(=O)OCC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)OCC6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)SCCNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCNC(=O)OCC4=CC=CC=C4)NC(=O)[C@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C80H112N16O17S2/c1-51(2)46-65(74(105)91-60(38-44-114-4)77(108)111-3)115-45-41-85-68(99)61(47-52-22-9-5-10-23-52)92-71(102)62(48-53-24-11-6-12-25-53)93-70(101)56(34-36-66(81)97)88-69(100)57(35-37-67(82)98)89-72(103)63-32-20-42-95(63)75(106)58(30-17-18-39-87-79(109)112-49-54-26-13-7-14-27-54)90-73(104)64-33-21-43-96(64)76(107)59(31-19-40-86-78(83)84)94-80(110)113-50-55-28-15-8-16-29-55/h5-16,22-29,51,56-65H,17-21,30-50H2,1-4H3,(H2,81,97)(H2,82,98)(H,85,99)(H,87,109)(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,101)(H,94,110)(H4,83,84,86)/t56-,57-,58-,59-,60+,61+,62-,63+,64+,65-/m0/s1

>  <InChI Key>
AZDORURTTKCMBP-NUZVAGGGSA-N

