
 CHEMBL502077

218225  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL502077

>  <PubChem CID>
44560872

>  <Formula>
C78H101ClN18O18S2

>  <Molecular Weight>
1678.344000

>  <IUPAC Name>


>  <XlogP>
-5.4

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)NC(=O)N)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)CCNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CC7=CC8=CC=CC=C8C=C7)C(=O)N)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)NC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)CCNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC7=CC8=CC=CC=C8C=C7)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C78H101ClN18O18S2/c1-46(98)69-77(114)92-63(75(112)88-58(70(81)107)37-49-13-18-50-8-2-3-9-51(50)34-49)45-117-116-44-62(76(113)89-60(36-48-16-21-54(22-17-48)85-78(82)115)73(110)90-61(38-52-39-84-56-11-5-4-10-55(52)56)74(111)87-57(71(108)93-69)12-6-7-24-80)91-72(109)59(35-47-14-19-53(79)20-15-47)86-64(99)23-25-83-65(100)40-94-26-28-95(41-66(101)102)30-32-97(43-68(105)106)33-31-96(29-27-94)42-67(103)104/h2-5,8-11,13-22,34,39,46,57-63,69,84,98H,6-7,12,23-33,35-38,40-45,80H2,1H3,(H2,81,107)(H,83,100)(H,86,99)(H,87,111)(H,88,112)(H,89,113)(H,90,110)(H,91,109)(H,92,114)(H,93,108)(H,101,102)(H,103,104)(H,105,106)(H3,82,85,115)/t46-,57+,58+,59-,60+,61-,62-,63+,69+/m1/s1

>  <InChI Key>
AQPTXVNPBKVPKV-XQNVDWLZSA-N

