
 CHEMBL3215641

 50 51  0  0  0  0  0  0  0  0999 V2000
    5.3201   -0.2510    0.1580 C   0  0  0  0  0
    5.1877    0.8875   -0.7676 N   0  0  0  0  0
    3.7791    1.2815   -0.9867 C   0  0  0  0  0
    3.2628    2.1213    0.1788 C   0  0  0  0  0
    4.0817    3.3713    0.2516 C   0  0  0  0  0
    5.4561    3.3210   -0.0431 C   0  0  0  0  0
    6.1247    2.0000   -0.4343 C   0  0  0  0  0
    7.0326    2.2839   -1.6261 C   0  0  0  0  0
    8.0751    3.2943   -1.1952 C   0  0  0  0  0
    7.6866    4.4197   -0.4213 C   0  0  0  0  0
    6.2359    4.5095   -0.0114 C   0  0  0  0  0
    5.6077    5.7219    0.3489 C   0  0  0  0  0
    4.2438    5.7537    0.6527 C   0  0  0  0  0
    3.4822    4.5874    0.5949 C   0  0  0  0  0
    3.4632    7.3064    1.0962 S   0  0  0  0  0
    3.8051    7.0945    2.8746 C   0  0  0  0  0
    3.2618    8.2923    3.6490 C   0  0  0  0  0
    3.5400    8.1415    5.0736 N   0  0  0  0  0
    8.6805    5.3694   -0.0510 C   0  0  0  0  0
   10.0198    5.1750   -0.4488 C   0  0  0  0  0
   10.3755    4.0483   -1.1974 C   0  0  0  0  0
    9.4133    3.1137   -1.5631 C   0  0  0  0  0
   10.9649    6.0723   -0.0950 O   0  0  0  0  0
    8.3647    6.4393    0.7084 O   0  0  0  0  0
   -0.7720    2.0690    0.8439 Cl  0  0  0  0  0
    0.9580   -1.3928    0.1431 Cl  0  0  0  0  0
    6.3662   -0.6258    0.1453 H   0  0  0  0  0
    4.6714   -1.0935   -0.1644 H   0  0  0  0  0
    5.0601    0.0386    1.1977 H   0  0  0  0  0
    3.1408    0.3812   -1.1182 H   0  0  0  0  0
    3.7020    1.8700   -1.9277 H   0  0  0  0  0
    3.3617    1.5540    1.1268 H   0  0  0  0  0
    2.1875    2.3619    0.0373 H   0  0  0  0  0
    6.8035    1.7024    0.4006 H   0  0  0  0  0
    6.4116    2.7088   -2.4457 H   0  0  0  0  0
    7.5143    1.3550   -2.0029 H   0  0  0  0  0
    6.1394    6.6561    0.3645 H   0  0  0  0  0
    2.4236    4.6277    0.8220 H   0  0  0  0  0
    4.9032    7.0347    3.0373 H   0  0  0  0  0
    3.3022    6.1728    3.2395 H   0  0  0  0  0
    2.1640    8.3803    3.4887 H   0  0  0  0  0
    3.7522    9.2196    3.2799 H   0  0  0  0  0
    3.0263    7.3065    5.4389 H   0  0  0  0  0
    3.1775    8.9846    5.5746 H   0  0  0  0  0
   11.4052    3.8965   -1.4965 H   0  0  0  0  0
    9.7091    2.2515   -2.1478 H   0  0  0  0  0
   11.8930    5.9647   -0.3480 H   0  0  0  0  0
    9.0168    7.0986    0.9842 H   0  0  0  0  0
    0.1208    1.4238    1.6679 H   0  0  0  0  0
    1.7944   -0.7330    1.0131 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  7  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
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 22  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3215641

>  <PubChem CID>
53327662

>  <Formula>
C19H24Cl2N2O2S

>  <Molecular Weight>
415.373000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC2=C3C1CC4=C(C3=CC(=C2)SCCN)C(=C(C=C4)O)O.Cl.Cl

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

>  <InChI Std. ID>
InChI=1S/C19H22N2O2S.2ClH/c1-21-6-4-12-8-13(24-7-5-20)10-14-17(12)15(21)9-11-2-3-16(22)19(23)18(11)14;;/h2-3,8,10,15,22-23H,4-7,9,20H2,1H3;2*1H/t15-;;/m1../s1

>  <InChI Key>
AIEPZCOPLOSUKA-QCUBGVIVSA-N

