
 CHEMBL3616881

239247  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3616881

>  <PubChem CID>
122189857

>  <Formula>
C82H115N23O18S

>  <Molecular Weight>
1743.025000

>  <IUPAC Name>


>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)N3CC(CC3C(=O)NCC(=O)NC(CC4=CC=CS4)C(=O)NC(CO)C(=O)N5CC6=CC=CC=C6CC5C(=O)N7C8CCCCC8CC7C(=O)NC(CCCNC(=N)N)C(=O)O)O)NC(=O)C(CC9=CC=C(C=C9)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N3CC(CC3C(=O)NCC(=O)NC(CC4=CC=CS4)C(=O)N[C@@H](CO)C(=O)N5CC6=CC=CC=C6C[C@@H]5C(=O)N7C8CCCCC8CC7C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)N

>  <InChI Std. ID>
InChI=1S/C82H115N23O18S/c1-45(95-69(112)54(83)34-47-25-27-51(107)28-26-47)68(111)93-40-66(109)96-58(35-46-14-3-2-4-15-46)71(114)98-55(20-9-29-90-80(84)85)70(113)99-56(21-10-30-91-81(86)87)75(118)102-32-12-24-62(102)77(120)104-43-52(108)38-63(104)73(116)94-41-67(110)97-59(39-53-19-13-33-124-53)72(115)101-60(44-106)76(119)103-42-50-18-6-5-16-48(50)36-65(103)78(121)105-61-23-8-7-17-49(61)37-64(105)74(117)100-57(79(122)123)22-11-31-92-82(88)89/h2-6,13-16,18-19,25-28,33,45,49,52,54-65,106-108H,7-12,17,20-24,29-32,34-44,83H2,1H3,(H,93,111)(H,94,116)(H,95,112)(H,96,109)(H,97,110)(H,98,114)(H,99,113)(H,100,117)(H,101,115)(H,122,123)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t45-,49?,52?,54+,55-,56+,57+,58+,59?,60+,61?,62+,63?,64?,65-/m1/s1

>  <InChI Key>
PSFLEBIVFDMOMW-IFIDKLSVSA-N

