
 CHEMBL400099

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL400099

>  <PubChem CID>
44441886

>  <Formula>
C26H31N5O2S

>  <Molecular Weight>
477.627000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC6=NSN=C6C=C5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC6=NSN=C6C=C5

>  <InChI Std. ID>
InChI=1S/C26H31N5O2S/c1-29-16-19(12-18-13-21-17(14-24(18)29)4-3-5-25(21)33-2)26(32)31-10-8-30(9-11-31)20-6-7-22-23(15-20)28-34-27-22/h3-7,15,18-19,24H,8-14,16H2,1-2H3/t18-,19-,24-/m1/s1

>  <InChI Key>
NCSBHDNNVUROKC-KHCICDEESA-N

