
 CHEMBL2096722

185191  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2096722

>  <PubChem CID>
91900715

>  <Formula>
C67H83N19O16

>  <Molecular Weight>
1410.518000

>  <IUPAC Name>


>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(N(C(=O)CC(C(=O)NC(C(=O)N1)CC2=CN=CN2)NC(=O)C(CC3=CC=C(C=C3)O)N)C(CC4=CC=C(C=C4)O)C(=O)N)(C)C(=O)O)CC5=CC=CC=C5)C)CC(=O)N)CC6=CNC7=CC=CC=C76)CCCNC(=N)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(N(C(=O)C[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)[C@@H](CC4=CC=C(C=C4)O)C(=O)N)(C)C(=O)O)CC5=CC=CC=C5)C)CC(=O)N)CC6=CNC7=CC=CC=C76)CCCNC(=N)N

>  <InChI Std. ID>
InChI=1S/C67H83N19O16/c1-34-56(92)79-46(14-9-23-74-66(71)72)59(95)82-48(27-39-31-75-45-13-8-7-12-43(39)45)62(98)84-50(29-53(69)89)61(97)78-35(2)57(93)80-47(25-36-10-5-4-6-11-36)64(100)85-67(3,65(101)102)86(52(55(70)91)26-38-17-21-42(88)22-18-38)54(90)30-51(81-58(94)44(68)24-37-15-19-41(87)20-16-37)63(99)83-49(60(96)77-34)28-40-32-73-33-76-40/h4-8,10-13,15-22,31-35,44,46-52,75,87-88H,9,14,23-30,68H2,1-3H3,(H2,69,89)(H2,70,91)(H,73,76)(H,77,96)(H,78,97)(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,99)(H,84,98)(H,85,100)(H,101,102)(H4,71,72,74)/t34-,35-,44-,46-,47-,48-,49-,50-,51-,52-,67?/m0/s1

>  <InChI Key>
COQOIHHAVMFYQY-OFPYHVTASA-N

