
 CHEMBL516151

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.1434    0.0694   -1.0159 C   0  0  0  0  0
    5.3895    0.5204    0.3525 N   0  0  0  0  0
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    5.5327    3.0605    0.2164 C   0  0  0  0  0
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    7.5197    1.6497   -0.4117 C   0  0  0  0  0
    8.4017    2.8629   -0.2205 C   0  0  0  0  0
    7.8051    4.1349   -0.0192 C   0  0  0  0  0
    6.3123    4.2296    0.0055 C   0  0  0  0  0
    5.6141    5.4369   -0.1838 C   0  0  0  0  0
    4.2194    5.5155   -0.1059 C   0  0  0  0  0
    3.4765    4.3593    0.0988 C   0  0  0  0  0
    3.6937    6.7726   -0.2480 O   0  0  0  0  0
    2.3979    6.9731    0.3187 C   0  0  0  0  0
    2.2315    8.4482    0.6688 C   0  0  0  0  0
    0.9386    8.6473    1.2449 O   0  0  0  0  0
    0.7658    9.9974    1.6945 C   0  0  0  0  0
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    9.7996    2.7020   -0.3004 C   0  0  0  0  0
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    8.2638    6.4817    0.4400 O   0  0  0  0  0
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    4.7649    0.8611   -1.6706 H   0  0  0  0  0
    4.4215   -0.7556   -1.0265 H   0  0  0  0  0
    4.3740    0.9436    2.1393 H   0  0  0  0  0
    3.5340   -0.1760    1.0973 H   0  0  0  0  0
    2.8296    1.6008   -0.4201 H   0  0  0  0  0
    2.4923    2.1210    1.2365 H   0  0  0  0  0
    6.5790    1.7695    1.5077 H   0  0  0  0  0
    7.2773    1.5995   -1.4806 H   0  0  0  0  0
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    2.3420    9.0676   -0.2285 H   0  0  0  0  0
    3.0108    8.7452    1.3811 H   0  0  0  0  0
    0.8817   10.6884    0.8533 H   0  0  0  0  0
    1.5180   10.2121    2.4617 H   0  0  0  0  0
   -1.3959    9.8499    1.5531 H   0  0  0  0  0
   -0.8211   11.1340    2.6476 H   0  0  0  0  0
   -0.4183    8.3668    3.0699 H   0  0  0  0  0
   11.7208    3.6501   -0.2086 H   0  0  0  0  0
   10.2262    1.7168   -0.4787 H   0  0  0  0  0
   11.8010    5.8801    0.1656 H   0  0  0  0  0
    9.0824    7.0111    0.5197 H   0  0  0  0  0
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  1 29  1  0  0  0
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  2  3  1  0  0  0
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  3 31  1  0  0  0
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  5  6  2  0  0  0
  6 11  1  0  0  0
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  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
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  8 37  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL516151

>  <PubChem CID>
44567596

>  <Formula>
C21H25NO5

>  <Molecular Weight>
371.433000

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

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC2=C3C1CC4=C(C3=CC(=C2)OCCOCCO)C(=C(C=C4)O)O

>  <Isomeric SMILES>
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OCCOCCO)C(=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C21H25NO5/c1-22-5-4-14-10-15(27-9-8-26-7-6-23)12-16-19(14)17(22)11-13-2-3-18(24)21(25)20(13)16/h2-3,10,12,17,23-25H,4-9,11H2,1H3/t17-/m1/s1

>  <InChI Key>
LUIRUBNQVJTQKP-QGZVFWFLSA-N

