
 CHEMBL465055

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.4409    1.7656    0.4530 C   0  0  0  0  0
    2.7988    2.4384    0.3597 C   0  0  0  0  0
    3.7984    1.4194    0.3413 O   0  0  0  0  0
    5.1019    1.8336    0.2726 C   0  0  0  0  0
    6.0417    0.8074    0.3043 C   0  0  0  0  0
    7.4087    1.0887    0.2176 C   0  0  0  0  0
    7.8383    2.4240    0.0758 C   0  0  0  0  0
    9.3253    2.7509   -0.0526 C   0  0  0  0  0
    9.5170    3.9854   -0.9631 C   0  0  0  0  0
    8.6761    5.1517   -0.4916 C   0  0  0  0  0
    7.3879    4.9017    0.0455 C   0  0  0  0  0
    6.9043    3.4915    0.1111 C   0  0  0  0  0
    5.5373    3.1573    0.1736 C   0  0  0  0  0
    6.6762    6.0264    0.5000 C   0  0  0  0  0
    7.1887    7.3246    0.3663 C   0  0  0  0  0
    8.4274    7.5532   -0.2093 C   0  0  0  0  0
    9.1749    6.4604   -0.6363 C   0  0  0  0  0
    6.4158    8.3575    0.8337 O   0  0  0  0  0
    5.4598    5.9165    1.1279 O   0  0  0  0  0
   10.1870    1.6005   -0.4386 N   0  0  0  0  0
    9.8450    0.4374    0.3964 C   0  0  0  0  0
    8.4006   -0.0458    0.2205 C   0  0  0  0  0
   10.1507    1.2701   -1.8627 C   0  0  0  0  0
    0.6397    2.5091    0.4703 H   0  0  0  0  0
    1.3752    1.1530    1.3579 H   0  0  0  0  0
    1.2839    1.0962   -0.3987 H   0  0  0  0  0
    2.9353    3.0899    1.2310 H   0  0  0  0  0
    2.8390    3.0274   -0.5637 H   0  0  0  0  0
    5.6992   -0.2216    0.3886 H   0  0  0  0  0
    9.6492    3.0438    0.9581 H   0  0  0  0  0
    9.2191    3.7765   -1.9985 H   0  0  0  0  0
   10.5781    4.2659   -0.9679 H   0  0  0  0  0
    4.8066    3.9558    0.1303 H   0  0  0  0  0
    8.8290    8.5544   -0.3222 H   0  0  0  0  0
   10.1553    6.6258   -1.0789 H   0  0  0  0  0
    6.8900    9.1898    0.6625 H   0  0  0  0  0
    5.2208    6.8349    1.3669 H   0  0  0  0  0
   10.0135    0.7021    1.4495 H   0  0  0  0  0
   10.5367   -0.3902    0.1944 H   0  0  0  0  0
    8.3036   -0.5944   -0.7245 H   0  0  0  0  0
    8.1617   -0.7422    1.0337 H   0  0  0  0  0
    9.1366    1.1256   -2.2491 H   0  0  0  0  0
   10.7231    0.3562   -2.0608 H   0  0  0  0  0
   10.6364    2.0533   -2.4541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL465055

>  <PubChem CID>
44567587

>  <Formula>
C19H21NO3

>  <Molecular Weight>
311.381000

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

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC2=C3C(CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C

>  <Isomeric SMILES>
CCOC1=CC2=C3[C@@H](CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C

>  <InChI Std. ID>
InChI=1S/C19H21NO3/c1-3-23-13-8-12-6-7-20(2)15-9-11-4-5-16(21)19(22)18(11)14(10-13)17(12)15/h4-5,8,10,15,21-22H,3,6-7,9H2,1-2H3/t15-/m1/s1

>  <InChI Key>
AQIUGBDBNRZYIA-OAHLLOKOSA-N

