
 CHEMBL442926

 80 87  0  0  0  0  0  0  0  0999 V2000
    9.0863    3.0565    3.4698 C   0  0  0  0  0
    7.7509    3.1043    2.8788 N   0  0  0  0  0
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    0.9978    7.4224    0.4023 H   0  0  0  0  0
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    8.3248    3.5518   -5.4133 H   0  0  0  0  0
    6.7961    5.6987   -4.0386 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL442926

>  <PubChem CID>
44567597

>  <Formula>
C36H36N2O6

>  <Molecular Weight>
592.692000

>  <IUPAC Name>
(6aR)-2-[2-[[(6aR)-10,11-dihydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-yl]oxy]ethoxy]-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC2=C3C1CC4=C(C3=CC(=C2)OCCOC5=CC6=C7C(CC8=C(C7=C5)C(=C(C=C8)O)O)N(CC6)C)C(=C(C=C4)O)O

>  <Isomeric SMILES>
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OCCOC5=CC6=C7[C@@H](CC8=C(C7=C5)C(=C(C=C8)O)O)N(CC6)C)C(=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C36H36N2O6/c1-37-9-7-21-13-23(17-25-31(21)27(37)15-19-3-5-29(39)35(41)33(19)25)43-11-12-44-24-14-22-8-10-38(2)28-16-20-4-6-30(40)36(42)34(20)26(18-24)32(22)28/h3-6,13-14,17-18,27-28,39-42H,7-12,15-16H2,1-2H3/t27-,28-/m1/s1

>  <InChI Key>
KWKONXOZQQYOJW-VSGBNLITSA-N

