
 CHEMBL3422410

187193  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3422410

>  <PubChem CID>
90324512

>  <Formula>
C67H85N21O14

>  <Molecular Weight>
1408.550000

>  <IUPAC Name>


>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
19

>  <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)CN3C=C(N=N3)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC(=O)N)NC(=O)C(CC7=CC=C(C=C7)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)CN3C=C(N=N3)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C67H85N21O14/c1-36(2)24-56(66(102)76-47(14-9-23-73-67(71)72)60(96)78-49(59(70)95)26-39-15-19-43(91)20-16-39)88-33-42(83-86-88)32-87-34-54(84-85-87)48(25-38-10-5-4-6-11-38)77-65(101)55(35-89)82-64(100)53(30-58(69)94)81-62(98)51(28-41-31-74-46-13-8-7-12-45(41)46)79-63(99)52(29-57(68)93)80-61(97)50(75-37(3)90)27-40-17-21-44(92)22-18-40/h4-8,10-13,15-22,31,33-34,36,47-53,55-56,74,89,91-92H,9,14,23-30,32,35H2,1-3H3,(H2,68,93)(H2,69,94)(H2,70,95)(H,75,90)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H4,71,72,73)/t47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1

>  <InChI Key>
DMJZJHRTXXOAMU-JXPKPWKJSA-N

