
 CHEMBL1202004

166167  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1202004

>  <PubChem CID>
49859839

>  <Formula>
C60H78N8O20

>  <Molecular Weight>
1231.320000

>  <IUPAC Name>
11-[2-[6-[methyl-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]hexyl]amino]octyl]amino]hexylamino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1C2=CC=CC=C2C(=O)NC3=CC=CC=C31)CCCCCCNCC(=O)N4C5=CC=CC=C5C(=O)NC6=CC=CC=C64.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)CCCCCCNCC(=O)N1C2=CC=CC=C2C(=O)NC3=CC=CC=C31)CCCCCCNCC(=O)N4C5=CC=CC=C5C(=O)NC6=CC=CC=C64.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/C52H70N8O4.4C2H2O4/c1-57(37-23-9-5-19-33-53-39-49(61)59-45-29-15-11-25-41(45)51(63)55-43-27-13-17-31-47(43)59)35-21-7-3-4-8-22-36-58(2)38-24-10-6-20-34-54-40-50(62)60-46-30-16-12-26-42(46)52(64)56-44-28-14-18-32-48(44)60;4*3-1(4)2(5)6/h11-18,25-32,53-54H,3-10,19-24,33-40H2,1-2H3,(H,55,63)(H,56,64);4*(H,3,4)(H,5,6)

>  <InChI Key>
LUNNTHPNJWRDSI-UHFFFAOYSA-N

