
 CHEMBL399843

 69 73  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL399843

>  <PubChem CID>
44441666

>  <Formula>
C26H29F3N4O6S

>  <Molecular Weight>
582.595000

>  <IUPAC Name>
[(3R,4aR,10aR)-1-methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] trifluoromethanesulfonate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OS(=O)(=O)C(F)(F)F)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OS(=O)(=O)C(F)(F)F)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H29F3N4O6S/c1-30-16-19(25(34)32-11-9-31(10-12-32)20-5-7-21(8-6-20)33(35)36)13-18-14-22-17(15-23(18)30)3-2-4-24(22)39-40(37,38)26(27,28)29/h2-8,18-19,23H,9-16H2,1H3/t18-,19-,23-/m1/s1

>  <InChI Key>
ABHDMVMRRKFFON-DNVFCKCGSA-N

