
 CHEMBL1202003

163171  0  0  0  0  0  0  0  0999 V2000
    2.4275    1.2225    0.1714 C   0  0  0  0  0
    2.2871   -0.2369    0.2599 N   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1202003

>  <PubChem CID>
11766733

>  <Formula>
C67H80N10O6

>  <Molecular Weight>
1121.441000

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

>  <XlogP>
9.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2C(=O)NC3=CC=CC=C31)CC(=O)N4C5=CC=CC=C5C(=O)NC6=CC=CC=C64)CCCCCCNCC(=O)N7C8=CC=CC=C8C(=O)NC9=CC=CC=C97

>  <Isomeric SMILES>
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2C(=O)NC3=CC=CC=C31)CC(=O)N4C5=CC=CC=C5C(=O)NC6=CC=CC=C64)CCCCCCNCC(=O)N7C8=CC=CC=C8C(=O)NC9=CC=CC=C97

>  <InChI Std. ID>
InChI=1S/C67H80N10O6/c1-72(44-26-8-5-23-41-68-47-62(78)75-56-35-17-11-29-50(56)65(81)69-53-32-14-20-38-59(53)75)42-24-6-3-4-7-25-43-73(2)45-27-9-10-28-46-74(48-63(79)76-57-36-18-12-30-51(57)66(82)70-54-33-15-21-39-60(54)76)49-64(80)77-58-37-19-13-31-52(58)67(83)71-55-34-16-22-40-61(55)77/h11-22,29-40,68H,3-10,23-28,41-49H2,1-2H3,(H,69,81)(H,70,82)(H,71,83)

>  <InChI Key>
DFENSRVTFFUFPB-UHFFFAOYSA-N

