
 CHEMBL3798007

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.5868   -0.3179    0.1023 C   0  0  0  0  0
    2.3273    0.6935   -0.9852 C   0  0  0  0  0
    3.2150    1.7786   -0.7122 O   0  0  0  0  0
    4.3803    1.2528   -0.0423 C   0  0  0  0  0
    4.0944   -0.2158    0.2795 C   0  0  0  0  0
    4.5602   -0.6681    1.6687 C   0  0  0  0  0
    5.7318    0.0866    2.1330 N   0  0  0  0  0
    5.4678    1.4700    2.1931 C   0  0  0  0  0
    4.7627    2.0892    1.1491 C   0  0  0  0  0
    4.5523    3.4744    1.1788 C   0  0  0  0  0
    5.0521    4.2294    2.2332 C   0  0  0  0  0
    5.7850    3.6312    3.2517 C   0  0  0  0  0
    6.0073    2.2529    3.2198 C   0  0  0  0  0
    4.8223    5.5731    2.2190 O   0  0  0  0  0
    4.8817   -2.1563    1.6778 C   0  0  0  0  0
    6.0909   -2.6437    1.1529 C   0  0  0  0  0
    6.3653   -4.0118    1.1447 C   0  0  0  0  0
    5.4330   -4.9123    1.6547 C   0  0  0  0  0
    4.2264   -4.4460    2.1729 C   0  0  0  0  0
    3.9505   -3.0771    2.1837 C   0  0  0  0  0
    2.2463   -1.3222   -0.1634 H   0  0  0  0  0
    2.0642   -0.0081    1.0158 H   0  0  0  0  0
    1.2945    1.0527   -0.9922 H   0  0  0  0  0
    2.5679    0.2906   -1.9748 H   0  0  0  0  0
    5.2114    1.3116   -0.7577 H   0  0  0  0  0
    4.5669   -0.8201   -0.5081 H   0  0  0  0  0
    3.7628   -0.5013    2.4081 H   0  0  0  0  0
    6.0574   -0.2677    3.0303 H   0  0  0  0  0
    4.0196    3.9667    0.3692 H   0  0  0  0  0
    6.1992    4.2164    4.0662 H   0  0  0  0  0
    6.5990    1.7937    4.0066 H   0  0  0  0  0
    5.2428    5.9688    3.0002 H   0  0  0  0  0
    6.8269   -1.9505    0.7482 H   0  0  0  0  0
    7.3065   -4.3734    0.7388 H   0  0  0  0  0
    5.6466   -5.9777    1.6471 H   0  0  0  0  0
    3.4985   -5.1501    2.5680 H   0  0  0  0  0
    3.0006   -2.7352    2.5894 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  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
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3798007

>  <PubChem CID>
127045647

>  <Formula>
C17H17NO2

>  <Molecular Weight>
267.328000

>  <IUPAC Name>
(3aS,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-8-ol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1COC2C1C(NC3=C2C=C(C=C3)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CO[C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H17NO2/c19-12-6-7-15-14(10-12)17-13(8-9-20-17)16(18-15)11-4-2-1-3-5-11/h1-7,10,13,16-19H,8-9H2/t13-,16+,17-/m0/s1

>  <InChI Key>
WBHIMUHOMSJLFB-XKQJLSEDSA-N

