
 CHEMBL553451

 99103  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL553451

>  <PubChem CID>
45264696

>  <Formula>
C38H48Cl3N5O5

>  <Molecular Weight>
761.182000

>  <IUPAC Name>
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)C2(CCN(CC2)CCC3(CCN(C3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC(=C(C=C5)Cl)Cl)C6=CN=CC=C6.Cl

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)C2(CCN(CC2)CC[C@@]3(CCN(C3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC(=C(C=C5)Cl)Cl)C6=CN=CC=C6.Cl

>  <InChI Std. ID>
InChI=1S/C38H47Cl2N5O5.ClH/c1-42-18-20-44(21-19-42)36(47)38(29-6-5-13-41-25-29)11-15-43(16-12-38)14-9-37(28-7-8-30(39)31(40)24-28)10-17-45(26-37)35(46)27-22-32(48-2)34(50-4)33(23-27)49-3;/h5-8,13,22-25H,9-12,14-21,26H2,1-4H3;1H/t37-;/m0./s1

>  <InChI Key>
ZSVRDJGQTYTNGL-JFRIYMKVSA-N

