
 CHEMBL172205

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2162    1.9644    0.7714 C   0  0  0  0  0
    2.6572    2.3786    1.0339 C   0  0  0  0  0
    3.6416    1.3232    0.5045 C   0  0  0  0  0
    5.0539    1.6869    0.7372 N   0  0  0  0  0
    5.3971    2.9305   -0.0005 C   0  0  0  0  0
    6.8515    2.9969   -0.4996 C   0  0  0  0  0
    7.1780    1.7999   -1.4182 C   0  0  0  0  0
    6.3517    0.5402   -1.0643 C   0  0  0  0  0
    6.0246    0.5936    0.4520 C   0  0  0  0  0
    5.7205   -0.7708    1.0977 C   0  0  0  0  0
    5.3162   -1.8433    0.0947 C   0  0  0  0  0
    6.3674   -1.9829   -0.9801 C   0  0  0  0  0
    6.9096   -0.7953   -1.5314 C   0  0  0  0  0
    7.8480   -0.8864   -2.5716 C   0  0  0  0  0
    8.2758   -2.1278   -3.0393 C   0  0  0  0  0
    7.7514   -3.2926   -2.4921 C   0  0  0  0  0
    6.7938   -3.2209   -1.4838 C   0  0  0  0  0
    6.3137   -4.4233   -1.0492 O   0  0  0  0  0
    7.1338    4.3193   -1.2109 C   0  0  0  0  0
    0.5271    2.7123    1.1757 H   0  0  0  0  0
    0.9891    1.0022    1.2430 H   0  0  0  0  0
    1.0259    1.8736   -0.3027 H   0  0  0  0  0
    2.8036    2.5134    2.1119 H   0  0  0  0  0
    2.8242    3.3503    0.5579 H   0  0  0  0  0
    3.4555    1.1482   -0.5619 H   0  0  0  0  0
    3.3976    0.3890    1.0189 H   0  0  0  0  0
    5.2038    3.7825    0.6628 H   0  0  0  0  0
    4.7447    3.0525   -0.8770 H   0  0  0  0  0
    7.5171    2.9579    0.3734 H   0  0  0  0  0
    8.2535    1.5990   -1.3302 H   0  0  0  0  0
    6.9953    2.0572   -2.4699 H   0  0  0  0  0
    5.4069    0.6274   -1.6230 H   0  0  0  0  0
    6.9455    0.8944    0.9745 H   0  0  0  0  0
    4.9810   -0.6924    1.9026 H   0  0  0  0  0
    6.6354   -1.1133    1.6053 H   0  0  0  0  0
    4.3532   -1.6040   -0.3718 H   0  0  0  0  0
    5.1862   -2.7744    0.6552 H   0  0  0  0  0
    8.2500    0.0041   -3.0472 H   0  0  0  0  0
    9.0049   -2.1864   -3.8428 H   0  0  0  0  0
    8.0736   -4.2624   -2.8633 H   0  0  0  0  0
    5.5158   -4.2833   -0.5193 H   0  0  0  0  0
    6.4891    4.4470   -2.0872 H   0  0  0  0  0
    8.1756    4.3642   -1.5454 H   0  0  0  0  0
    6.9606    5.1658   -0.5377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 32  1  0  0  0
  9 10  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 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL172205

>  <PubChem CID>
14488742

>  <Formula>
C17H25NO

>  <Molecular Weight>
259.393000

>  <IUPAC Name>
(2R,4aR,10bR)-2-methyl-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-7-ol

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN1CC(CC2C1CCC3=C2C=CC=C3O)C

>  <Isomeric SMILES>
CCCN1C[C@@H](C[C@H]2[C@H]1CCC3=C2C=CC=C3O)C

>  <InChI Std. ID>
InChI=1S/C17H25NO/c1-3-9-18-11-12(2)10-15-13-5-4-6-17(19)14(13)7-8-16(15)18/h4-6,12,15-16,19H,3,7-11H2,1-2H3/t12-,15-,16-/m1/s1

>  <InChI Key>
ANPQZVGABSKDPT-DAXOMENPSA-N

