
 CHEMBL2016619

126133  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2016619

>  <PubChem CID>
57325596

>  <Formula>
C50H62Cl2N10O2

>  <Molecular Weight>
906.014000

>  <IUPAC Name>
N,N'-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecanediamide

>  <XlogP>
10.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)CCCCCCCCCCCCC(=O)NN5C6=C(C=C(C=C6)Cl)N=C(C7=CC=CC=C75)N8CCN(CC8)C

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)CCCCCCCCCCCCC(=O)NN5C6=C(C=C(C=C6)Cl)N=C(C7=CC=CC=C75)N8CCN(CC8)C

>  <InChI Std. ID>
InChI=1S/C50H62Cl2N10O2/c1-57-27-31-59(32-28-57)49-39-17-13-15-19-43(39)61(45-25-23-37(51)35-41(45)53-49)55-47(63)21-11-9-7-5-3-4-6-8-10-12-22-48(64)56-62-44-20-16-14-18-40(44)50(60-33-29-58(2)30-34-60)54-42-36-38(52)24-26-46(42)62/h13-20,23-26,35-36H,3-12,21-22,27-34H2,1-2H3,(H,55,63)(H,56,64)

>  <InChI Key>
ACYRRFBCTGQMNI-UHFFFAOYSA-N

