
 CHEMBL559160

 65 67  0  0  0  0  0  0  0  0999 V2000
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    9.7222    2.6256   -1.9845 H   0  0  0  0  0
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  1  2  1  0  0  0
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  3  8  1  0  0  0
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M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL559160

>  <PubChem CID>
45263406

>  <Formula>
C26H30ClN3O4S

>  <Molecular Weight>
516.053000

>  <IUPAC Name>
4-nitro-N-[(1S,2S)-2-[1-(4-phenylphenyl)ethylamino]cyclohexyl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C2=CC=CC=C2)NC3CCCCC3NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)C2=CC=CC=C2)N[C@H]3CCCC[C@@H]3NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <InChI Std. ID>
InChI=1S/C26H29N3O4S.ClH/c1-19(20-11-13-22(14-12-20)21-7-3-2-4-8-21)27-25-9-5-6-10-26(25)28-34(32,33)24-17-15-23(16-18-24)29(30)31;/h2-4,7-8,11-19,25-28H,5-6,9-10H2,1H3;1H/t19?,25-,26-;/m0./s1

>  <InChI Key>
KHSIEFDTFBYSKK-KEXUJOJQSA-N

