
 CHEMBL2370134

271276  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370134

>  <PubChem CID>
73356100

>  <Formula>
C87H134N30O18S2

>  <Molecular Weight>
1952.341000

>  <IUPAC Name>


>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)CCCCN)CCCCN)CCCN=C(N)N)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)CCCNC(=O)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)CCCCN)CCCCN)CCCN=C(N)N)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCNC(=O)N

>  <InChI Std. ID>
InChI=1S/C87H134N30O18S2/c1-48-69(120)106-58(21-11-40-104-87(99)135)74(125)115-66(78(129)111-62(82(133)134)22-12-39-103-86(97)98)46-136-137-47-67(116-77(128)65(45-51-24-29-52-14-2-3-15-53(52)42-51)112-73(124)59(19-9-37-101-84(93)94)107-70(121)56(90)16-8-36-100-83(91)92)79(130)113-64(44-50-27-32-55(119)33-28-50)76(127)109-60(20-10-38-102-85(95)96)71(122)108-57(17-4-6-34-88)72(123)110-61(18-5-7-35-89)81(132)117-41-13-23-68(117)80(131)114-63(75(126)105-48)43-49-25-30-54(118)31-26-49/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,126)(H,106,120)(H,107,121)(H,108,122)(H,109,127)(H,110,123)(H,111,129)(H,112,124)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1

>  <InChI Key>
CTPUZEDSCFCBOP-ASOFVBCUSA-N

