
 CHEMBL575987

 77 80  0  0  0  0  0  0  0  0999 V2000
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   11.9617   12.3071    3.6335 H   0  0  0  0  0
   13.0401   13.4960    1.7566 H   0  0  0  0  0
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   11.2427   10.7773   -1.0252 H   0  0  0  0  0
    7.5973    4.3791   -1.4495 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL575987

>  <PubChem CID>
45483256

>  <Formula>
C27H39N3O6S2

>  <Molecular Weight>
565.744000

>  <IUPAC Name>
1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-propylpiperidin-4-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCNC1CCN(CC1)S(=O)(=O)CCC2CCC3=CC=CC=C3N2S(=O)(=O)C4=C(C=C(C=C4)OC)OC

>  <Isomeric SMILES>
CCCNC1CCN(CC1)S(=O)(=O)CCC2CCC3=CC=CC=C3N2S(=O)(=O)C4=C(C=C(C=C4)OC)OC

>  <InChI Std. ID>
InChI=1S/C27H39N3O6S2/c1-4-16-28-22-13-17-29(18-14-22)37(31,32)19-15-23-10-9-21-7-5-6-8-25(21)30(23)38(33,34)27-12-11-24(35-2)20-26(27)36-3/h5-8,11-12,20,22-23,28H,4,9-10,13-19H2,1-3H3

>  <InChI Key>
XPPJMZLNLXTIMY-UHFFFAOYSA-N

