
 CHEMBL450863

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.1918    0.8819   -3.3068 C   0  0  0  0  0
    4.8783    1.3527   -1.8932 C   0  0  0  0  0
    6.0331    2.1829   -1.3153 C   0  0  0  0  0
    5.7911    2.6100    0.0763 N   0  0  0  0  0
    4.7397    3.6338    0.1922 C   0  0  0  0  0
    5.1591    5.0168   -0.3042 C   0  0  0  0  0
    6.4341    5.4955    0.3788 C   0  0  0  0  0
    7.5509    4.4390    0.2957 C   0  0  0  0  0
    7.0513    3.0389    0.7337 C   0  0  0  0  0
    6.9111    2.9866    2.2627 C   0  0  0  0  0
    8.2640    3.2127    2.9340 C   0  0  0  0  0
    9.0800    4.3448    2.3567 C   0  0  0  0  0
    8.7608    4.8983    1.0973 C   0  0  0  0  0
    9.5641    5.9251    0.5645 C   0  0  0  0  0
   10.6704    6.4033    1.2613 C   0  0  0  0  0
   10.9932    5.8565    2.4972 C   0  0  0  0  0
   10.2132    4.8331    3.0309 C   0  0  0  0  0
   10.6345    4.3456    4.2372 O   0  0  0  0  0
    4.3675    0.2756   -3.6948 H   0  0  0  0  0
    6.1011    0.2731   -3.3277 H   0  0  0  0  0
    5.3318    1.7342   -3.9791 H   0  0  0  0  0
    4.6949    0.4790   -1.2564 H   0  0  0  0  0
    3.9507    1.9322   -1.9278 H   0  0  0  0  0
    6.2479    3.0348   -1.9705 H   0  0  0  0  0
    6.9238    1.5413   -1.3429 H   0  0  0  0  0
    4.4359    3.7113    1.2434 H   0  0  0  0  0
    3.8265    3.3242   -0.3257 H   0  0  0  0  0
    4.3528    5.7336   -0.1096 H   0  0  0  0  0
    5.3057    5.0035   -1.3903 H   0  0  0  0  0
    6.2128    5.7394    1.4260 H   0  0  0  0  0
    6.7583    6.4344   -0.0873 H   0  0  0  0  0
    7.8660    4.3566   -0.7545 H   0  0  0  0  0
    7.8306    2.3032    0.4850 H   0  0  0  0  0
    6.5152    2.0142    2.5815 H   0  0  0  0  0
    6.2062    3.7442    2.6247 H   0  0  0  0  0
    8.8593    2.2943    2.8516 H   0  0  0  0  0
    8.0774    3.3937    3.9992 H   0  0  0  0  0
    9.3256    6.3602   -0.4041 H   0  0  0  0  0
   11.2811    7.1974    0.8412 H   0  0  0  0  0
   11.8589    6.2190    3.0446 H   0  0  0  0  0
   10.1100    3.5669    4.4754 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  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
M  END

>  <Chemical Name>
CHEMBL450863

>  <PubChem CID>
14039958

>  <Formula>
C16H23NO

>  <Molecular Weight>
245.366000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN1CCCC2C1CCC3=C2C=CC=C3O

>  <Isomeric SMILES>
CCCN1CCC[C@@H]2[C@@H]1CCC3=C2C=CC=C3O

>  <InChI Std. ID>
InChI=1S/C16H23NO/c1-2-10-17-11-4-6-13-12-5-3-7-16(18)14(12)8-9-15(13)17/h3,5,7,13,15,18H,2,4,6,8-11H2,1H3/t13-,15-/m0/s1

>  <InChI Key>
ANYSYRVXKLTFPB-ZFWWWQNUSA-N

