
 CHEMBL465696

 58 63  0  0  0  0  0  0  0  0999 V2000
    5.3983   -0.3368   -0.6980 C   0  0  0  0  0
    5.2860    0.7006    0.3414 N   0  0  0  0  0
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    9.5423    2.9070    1.0006 C   0  0  0  0  0
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    0.0270    8.1904    0.1845 C   0  0  0  0  0
    1.5176   -0.3033   -2.8354 Cl  0  0  0  0  0
    6.4588   -0.6516   -0.8039 H   0  0  0  0  0
    5.0354    0.0335   -1.6797 H   0  0  0  0  0
    4.8212   -1.2412   -0.4089 H   0  0  0  0  0
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    3.2738    0.0740    0.7145 H   0  0  0  0  0
    3.3798    1.5831   -1.3235 H   0  0  0  0  0
    2.2003    2.1578   -0.0977 H   0  0  0  0  0
    2.3241    4.4819   -0.3856 H   0  0  0  0  0
    6.0516    6.5620    0.1134 H   0  0  0  0  0
    6.7453    1.7250   -0.8773 H   0  0  0  0  0
    7.7319    1.0400    1.3558 H   0  0  0  0  0
    6.6641    2.2721    2.1208 H   0  0  0  0  0
   11.5014    3.7570    0.8452 H   0  0  0  0  0
    9.9156    1.9728    1.4017 H   0  0  0  0  0
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    8.8003    7.2242   -0.8248 H   0  0  0  0  0
    5.1534    8.2802   -0.6382 H   0  0  0  0  0
    3.9957   10.4201   -0.6987 H   0  0  0  0  0
    1.5372   10.5567   -0.3320 H   0  0  0  0  0
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   -0.9769   10.1045    0.1149 H   0  0  0  0  0
    2.2119   -0.7829   -1.7491 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
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  4  5  1  0  0  0
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  5 10  1  0  0  0
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  6 42  1  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL465696

>  <PubChem CID>
44567297

>  <Formula>
C29H24ClNO3

>  <Molecular Weight>
469.965000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC2=CC(=CC3=C2C1CC4=C3C(=C(C=C4)O)O)C5=CC=CC6=C5OC7=CC=CC=C67.Cl

>  <Isomeric SMILES>
CN1CCC2=CC(=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O)C5=CC=CC6=C5OC7=CC=CC=C67.Cl

>  <InChI Std. ID>
InChI=1S/C29H23NO3.ClH/c1-30-12-11-17-13-18(19-6-4-7-21-20-5-2-3-8-25(20)33-29(19)21)14-22-26(17)23(30)15-16-9-10-24(31)28(32)27(16)22;/h2-10,13-14,23,31-32H,11-12,15H2,1H3;1H/t23-;/m1./s1

>  <InChI Key>
BDRWETGQFGCXLQ-GNAFDRTKSA-N

