
 CHEMBL1202000

192196  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1202000

>  <PubChem CID>
49859835

>  <Formula>
C72H85N13O22

>  <Molecular Weight>
1484.541000

>  <IUPAC Name>
11-[2-[6-[8-[6-[bis[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]hexyl-methylamino]octyl-methylamino]hexylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
29

>  <Canonical SMILES>
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2NC(=O)C3=C1N=CC=C3)CC(=O)N4C5=CC=CC=C5NC(=O)C6=C4N=CC=C6)CCCCCCNCC(=O)N7C8=CC=CC=C8NC(=O)C9=C7N=CC=C9.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2NC(=O)C3=C1N=CC=C3)CC(=O)N4C5=CC=CC=C5NC(=O)C6=C4N=CC=C6)CCCCCCNCC(=O)N7C8=CC=CC=C8NC(=O)C9=C7N=CC=C9.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C64H77N13O6.4C2H2O4/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-29-50(53)69-62(81)47-26-23-36-66-59(47)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-30-51(54)70-63(82)48-27-24-37-67-60(48)76)46-58(80)77-55-34-16-13-31-52(55)71-64(83)49-28-25-38-68-61(49)77;4*3-1(4)2(5)6/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83);4*(H,3,4)(H,5,6)

>  <InChI Key>
NIHFUDWBUGPYLR-UHFFFAOYSA-N

