
 CHEMBL1076623

 88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1076623

>  <PubChem CID>
46880585

>  <Formula>
C34H41F2N5O5S

>  <Molecular Weight>
669.789000

>  <IUPAC Name>
[(4S,4aS,8aR)-2-[(2S)-3-(2,1,3-benzothiadiazol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;(E)-but-2-enedioic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(CC1=CC2=NSN=C2C=C1)CN3CC4CCCCC4C(C3)C(=O)N5CCN(CC5)C6=CC(=C(C=C6)F)F.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C[C@@H](CC1=CC2=NSN=C2C=C1)CN3C[C@@H]4CCCC[C@@H]4[C@@H](C3)C(=O)N5CCN(CC5)C6=CC(=C(C=C6)F)F.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H37F2N5OS.C4H4O4/c1-20(14-21-6-9-28-29(15-21)34-39-33-28)17-35-18-22-4-2-3-5-24(22)25(19-35)30(38)37-12-10-36(11-13-37)23-7-8-26(31)27(32)16-23;5-3(6)1-2-4(7)8/h6-9,15-16,20,22,24-25H,2-5,10-14,17-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,22-,24-,25+;/m0./s1

>  <InChI Key>
IZJQLAVGJBYCQR-BDQNSCOVSA-N

