
 CHEMBL249235

 93 97  0  0  0  0  0  0  0  0999 V2000
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    4.2713   -7.8564   -2.7924 H   0  0  0  0  0
   12.6389   -4.2150   -4.8592 H   0  0  0  0  0
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   16.8047    0.1074    9.4743 H   0  0  0  0  0
   15.4996    0.6930    8.4131 H   0  0  0  0  0
   16.5086   -0.6821    7.9162 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL249235

>  <PubChem CID>
10079793

>  <Formula>
C34H45Cl2N7O4S

>  <Molecular Weight>
718.739000

>  <IUPAC Name>
4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]-N'-[3-(dimethylamino)propyl]piperazine-1-carboximidamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C34H45Cl2N7O4S/c1-23-21-24(2)39-31-25(23)9-7-10-28(31)47-22-26-27(35)11-12-29(30(26)36)48(45,46)40-34(13-5-6-14-34)32(44)42-17-19-43(20-18-42)33(37)38-15-8-16-41(3)4/h7,9-12,21,40H,5-6,8,13-20,22H2,1-4H3,(H2,37,38)

>  <InChI Key>
GRBKYJHPFBQCDR-UHFFFAOYSA-N

