
 CHEMBL3422413

195199  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3422413

>  <PubChem CID>
118735595

>  <Formula>
C69H93N17O16

>  <Molecular Weight>
1416.606000

>  <IUPAC Name>


>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCNC(=O)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C69H93N17O16/c1-38(2)29-52(64(98)81-50(18-12-28-75-69(72)73)62(96)82-51(60(71)94)30-42-19-23-45(90)24-20-42)79-59(93)36-77-61(95)53(31-41-13-6-5-7-14-41)83-68(102)57(37-87)86-67(101)56(34-58(70)92)85-66(100)55(33-44-35-76-48-16-9-8-15-47(44)48)84-63(97)49(17-10-11-27-74-39(3)88)80-65(99)54(78-40(4)89)32-43-21-25-46(91)26-22-43/h5-9,13-16,19-26,35,38,49-57,76,87,90-91H,10-12,17-18,27-34,36-37H2,1-4H3,(H2,70,92)(H2,71,94)(H,74,88)(H,77,95)(H,78,89)(H,79,93)(H,80,99)(H,81,98)(H,82,96)(H,83,102)(H,84,97)(H,85,100)(H,86,101)(H4,72,73,75)/t49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

>  <InChI Key>
FKMXXGBASRGAEA-WIVDLTSQSA-N

