
 lysergol

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.7851   -0.3802   -0.2345 C   0  0  0  0  0
    3.0105   -0.4195    0.5763 N   0  0  0  0  0
    3.4839    0.9543    0.8566 C   0  0  0  0  0
    4.6110    1.5389   -0.0453 C   0  0  0  0  0
    4.8175    0.7686   -1.3323 C   0  0  0  0  0
    4.5677   -0.5556   -1.3783 C   0  0  0  0  0
    4.0809   -1.2323   -0.0732 C   0  0  0  0  0
    3.7393   -2.7691   -0.0500 C   0  0  0  0  0
    3.9424   -3.4327   -1.3606 C   0  0  0  0  0
    3.7607   -4.7378   -1.7588 C   0  0  0  0  0
    4.0918   -4.8156   -3.0916 N   0  0  0  0  0
    4.4850   -3.5803   -3.5580 C   0  0  0  0  0
    4.9030   -3.1568   -4.8211 C   0  0  0  0  0
    5.2335   -1.8022   -4.9555 C   0  0  0  0  0
    5.1494   -0.9147   -3.8744 C   0  0  0  0  0
    4.7286   -1.3524   -2.6098 C   0  0  0  0  0
    4.3984   -2.7086   -2.4827 C   0  0  0  0  0
    4.3613    3.0347   -0.2986 C   0  0  0  0  0
    5.4903    3.6547   -0.9118 O   0  0  0  0  0
    0.9867    0.1211    0.3242 H   0  0  0  0  0
    1.4086   -1.3829   -0.4564 H   0  0  0  0  0
    1.9137    0.1519   -1.1829 H   0  0  0  0  0
    3.8701    0.9479    1.8851 H   0  0  0  0  0
    2.6292    1.6432    0.8995 H   0  0  0  0  0
    5.5631    1.4538    0.4996 H   0  0  0  0  0
    5.1891    1.3213   -2.1884 H   0  0  0  0  0
    4.9462   -1.1726    0.6086 H   0  0  0  0  0
    2.7143   -2.9517    0.2920 H   0  0  0  0  0
    4.3826   -3.2551    0.6963 H   0  0  0  0  0
    3.4255   -5.6140   -1.2203 H   0  0  0  0  0
    4.0515   -5.6541   -3.6526 H   0  0  0  0  0
    4.9685   -3.8372   -5.6628 H   0  0  0  0  0
    5.5612   -1.4292   -5.9238 H   0  0  0  0  0
    5.4146    0.1251   -4.0410 H   0  0  0  0  0
    4.1703    3.5609    0.6427 H   0  0  0  0  0
    3.4969    3.1871   -0.9539 H   0  0  0  0  0
    6.2667    3.4749   -0.3541 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  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
lysergol

>  <PubChem CID>
14987

>  <Formula>
C16H18N2O

>  <Molecular Weight>
254.333000

>  <IUPAC Name>
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO

>  <Isomeric SMILES>
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO

>  <InChI Std. ID>
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1

>  <InChI Key>
BIXJFIJYBLJTMK-MEBBXXQBSA-N

