
 CHEMBL3914095

427434  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3914095

>  <PubChem CID>
134142550

>  <Formula>
C136H215N43O31S2

>  <Molecular Weight>
3012.606000

>  <IUPAC Name>


>  <XlogP>
-7.9

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
43

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NCCCCC(C(=O)O)NC(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=N)N)CCCNC(=N)N)CC4=CC=C(C=C4)O)CCCCN)CCCCN)CCCNC(=N)N)CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(CCCCN)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CCCNC(=N)N)CC3=CC=C(C=C3)O)CCCCN)CCCCN)CCCNC(=N)N)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C136H215N43O31S2/c1-73(2)62-95(167-123(201)102(70-182)174-128(206)107(74(3)4)177-127(205)106-36-22-60-178(106)129(207)87(141)26-9-13-51-137)117(195)173-101(69-181)122(200)169-96(64-77-38-45-83(183)46-39-77)116(194)159-76(6)109(187)172-100(68-180)121(199)158-75(5)108(186)152-54-16-12-30-94(131(209)210)166-124(202)103-71-211-212-72-104(176-120(198)99(67-80-37-44-81-24-7-8-25-82(81)63-80)168-114(192)89(31-18-56-154-133(144)145)160-110(188)86(140)27-17-55-153-132(142)143)125(203)170-97(65-78-40-47-84(184)48-41-78)118(196)163-90(32-19-57-155-134(146)147)111(189)161-88(28-10-14-52-138)113(191)165-93(29-11-15-53-139)130(208)179-61-23-35-105(179)126(204)171-98(66-79-42-49-85(185)50-43-79)119(197)164-91(33-20-58-156-135(148)149)112(190)162-92(115(193)175-103)34-21-59-157-136(150)151/h7-8,24-25,37-50,63,73-76,86-107,180-185H,9-23,26-36,51-62,64-72,137-141H2,1-6H3,(H,152,186)(H,158,199)(H,159,194)(H,160,188)(H,161,189)(H,162,190)(H,163,196)(H,164,197)(H,165,191)(H,166,202)(H,167,201)(H,168,192)(H,169,200)(H,170,203)(H,171,204)(H,172,187)(H,173,195)(H,174,206)(H,175,193)(H,176,198)(H,177,205)(H,209,210)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1

>  <InChI Key>
CLDLWMQUYGCIBE-JFYDPXMHSA-N

