
 CHEMBL375576

 92 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL375576

>  <PubChem CID>
10079797

>  <Formula>
C34H44Cl2N6O5S

>  <Molecular Weight>
719.723000

>  <IUPAC Name>
2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCCC4)C(=O)N5CCN(CC5)C(=O)CC(CCCN)N)Cl)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCCC4)C(=O)N5CCN(CC5)C(=O)C[C@H](CCCN)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C34H44Cl2N6O5S/c1-22-19-23(2)39-32-25(22)8-5-9-28(32)47-21-26-27(35)10-11-29(31(26)36)48(45,46)40-34(12-3-4-13-34)33(44)42-17-15-41(16-18-42)30(43)20-24(38)7-6-14-37/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3/t24-/m0/s1

>  <InChI Key>
CSMQUTKOEXQGEE-DEOSSOPVSA-N

