
 CHEMBL2304111

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

>  <Chemical Name>
CHEMBL2304111

>  <PubChem CID>
44271183

>  <Formula>
C80H111N17O18S

>  <Molecular Weight>
1630.929000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=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)NC(=O)CNC(=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/C80H111N17O18S/c1-50(2)44-60(71(104)92-59(38-43-116-4)77(110)113-3)88-67(100)47-87-68(101)61(45-51-22-9-5-10-23-51)93-72(105)62(46-52-24-11-6-12-25-52)94-70(103)55(34-36-65(81)98)89-69(102)56(35-37-66(82)99)90-73(106)63-32-20-41-96(63)75(108)57(30-17-18-39-86-79(111)114-48-53-26-13-7-14-27-53)91-74(107)64-33-21-42-97(64)76(109)58(31-19-40-85-78(83)84)95-80(112)115-49-54-28-15-8-16-29-54/h5-16,22-29,50,55-64H,17-21,30-49H2,1-4H3,(H2,81,98)(H2,82,99)(H,86,111)(H,87,101)(H,88,100)(H,89,102)(H,90,106)(H,91,107)(H,92,104)(H,93,105)(H,94,103)(H,95,112)(H4,83,84,85)/t55-,56-,57-,58-,59+,60-,61-,62+,63-,64-/m0/s1

>  <InChI Key>
FEXZPMJWZJFFGM-KIHOYDOBSA-N

