
 CHEMBL517491

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.2395    0.0901    0.2388 C   0  0  0  0  0
    2.7461    0.2410    0.1257 C   0  0  0  0  0
    3.1696    1.7061    0.1559 C   0  0  0  0  0
    4.5950    1.7556    0.0765 O   0  0  0  0  0
    5.1712    2.9979    0.0951 C   0  0  0  0  0
    6.5612    2.9945    0.1530 C   0  0  0  0  0
    7.2775    4.1953    0.1501 C   0  0  0  0  0
    6.5854    5.4216    0.0639 C   0  0  0  0  0
    7.3546    6.7412    0.0302 C   0  0  0  0  0
    6.5947    7.7798   -0.8238 C   0  0  0  0  0
    5.1547    7.9165   -0.3811 C   0  0  0  0  0
    4.4521    6.7651    0.0574 C   0  0  0  0  0
    5.1667    5.4537    0.0687 C   0  0  0  0  0
    4.4910    4.2177    0.0503 C   0  0  0  0  0
    3.1221    6.9711    0.4672 C   0  0  0  0  0
    2.5125    8.2318    0.3866 C   0  0  0  0  0
    3.2026    9.3357   -0.0855 C   0  0  0  0  0
    4.5301    9.1763   -0.4674 C   0  0  0  0  0
    1.2073    8.3270    0.7966 O   0  0  0  0  0
    2.3532    5.9621    0.9947 O   0  0  0  0  0
    8.7888    6.6171   -0.3492 N   0  0  0  0  0
    9.4044    5.5351    0.4360 C   0  0  0  0  0
    8.7840    4.1565    0.1806 C   0  0  0  0  0
    9.0193    6.4389   -1.7828 C   0  0  0  0  0
    0.9575   -0.9662    0.1824 H   0  0  0  0  0
    0.7287    0.6217   -0.5709 H   0  0  0  0  0
    0.8769    0.4879    1.1925 H   0  0  0  0  0
    3.0968   -0.2207   -0.8048 H   0  0  0  0  0
    3.2385   -0.3049    0.9388 H   0  0  0  0  0
    2.8308    2.1690    1.0911 H   0  0  0  0  0
    2.7242    2.2222   -0.7032 H   0  0  0  0  0
    7.0875    2.0435    0.1918 H   0  0  0  0  0
    7.3462    7.1111    1.0671 H   0  0  0  0  0
    6.5722    7.4957   -1.8834 H   0  0  0  0  0
    7.1048    8.7482   -0.7461 H   0  0  0  0  0
    3.4105    4.2190   -0.0186 H   0  0  0  0  0
    2.7389   10.3138   -0.1546 H   0  0  0  0  0
    5.0864   10.0374   -0.8331 H   0  0  0  0  0
    0.9146    9.2447    0.6602 H   0  0  0  0  0
    1.5013    6.3903    1.2143 H   0  0  0  0  0
    9.3130    5.7821    1.5026 H   0  0  0  0  0
   10.4838    5.4937    0.2426 H   0  0  0  0  0
    9.1398    3.7608   -0.7786 H   0  0  0  0  0
    9.1190    3.4695    0.9670 H   0  0  0  0  0
    8.4386    5.6187   -2.2176 H   0  0  0  0  0
   10.0800    6.2459   -1.9819 H   0  0  0  0  0
    8.7815    7.3570   -2.3301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
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 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL517491

>  <PubChem CID>
44567588

>  <Formula>
C20H23NO3

>  <Molecular Weight>
325.408000

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

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCOC1=CC2=C3C(CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C

>  <Isomeric SMILES>
CCCOC1=CC2=C3[C@@H](CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C

>  <InChI Std. ID>
InChI=1S/C20H23NO3/c1-3-8-24-14-9-13-6-7-21(2)16-10-12-4-5-17(22)20(23)19(12)15(11-14)18(13)16/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3/t16-/m1/s1

>  <InChI Key>
BCZNYILKVXTJOI-MRXNPFEDSA-N

