
 CHEMBL440236

 69 73  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
CHEMBL440236

>  <PubChem CID>
44441665

>  <Formula>
C26H32N4O6S

>  <Molecular Weight>
528.624000

>  <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] methanesulfonate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C26H32N4O6S/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)36-37(2,34)35)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1

>  <InChI Key>
IUODROSXFMPOIL-YOSAUDMPSA-N

