
 CHEMBL3422408

185190  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3422408

>  <PubChem CID>
90324535

>  <Formula>
C66H85N19O15

>  <Molecular Weight>
1384.524000

>  <IUPAC Name>


>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)N2C=C(N=N2)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC(=O)N)NC(=O)C(CC6=CC=C(C=C6)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)N2C=C(N=N2)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C66H85N19O15/c1-35(2)24-54(65(100)76-46(14-9-23-72-66(70)71)59(94)77-47(57(69)92)25-38-15-19-42(88)20-16-38)85-33-41(83-84-85)32-74-58(93)48(26-37-10-5-4-6-11-37)78-64(99)53(34-86)82-63(98)52(30-56(68)91)81-61(96)50(28-40-31-73-45-13-8-7-12-44(40)45)79-62(97)51(29-55(67)90)80-60(95)49(75-36(3)87)27-39-17-21-43(89)22-18-39/h4-8,10-13,15-22,31,33,35,46-54,73,86,88-89H,9,14,23-30,32,34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,74,93)(H,75,87)(H,76,100)(H,77,94)(H,78,99)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H4,70,71,72)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

>  <InChI Key>
IPPHIXDEFHDNNJ-AIZAZPTRSA-N

