
 CHEMBL263574

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.8096    3.7149    0.7968 C   0  0  0  0  0
    4.2529    4.1636    0.9601 C   0  0  0  0  0
    5.2055    2.9676    1.0196 C   0  0  0  0  0
    6.6764    3.3854    1.1818 C   0  0  0  0  0
    7.1942    4.2536    0.0993 N   0  0  0  0  0
    7.2591    3.5072   -1.1654 C   0  0  0  0  0
    7.8169    4.3424   -2.3099 C   0  0  0  0  0
    9.2279    4.7906   -1.9806 C   0  0  0  0  0
    9.2645    5.5933   -0.6781 C   0  0  0  0  0
    8.4992    4.8805    0.4787 C   0  0  0  0  0
    8.2905    5.8706    1.6678 C   0  0  0  0  0
    9.0980    7.0566    1.6392 O   0  0  0  0  0
    8.8596    7.7383    0.4702 C   0  0  0  0  0
    8.8773    7.0541   -0.7497 C   0  0  0  0  0
    8.6462    7.7856   -1.9198 C   0  0  0  0  0
    8.4086    9.1657   -1.8591 C   0  0  0  0  0
    8.4196    9.8342   -0.6339 C   0  0  0  0  0
    8.6558    9.1146    0.5264 C   0  0  0  0  0
    8.6770    9.7725    1.7222 O   0  0  0  0  0
    2.1428    4.5828    0.7769 H   0  0  0  0  0
    2.5010    3.0676    1.6243 H   0  0  0  0  0
    2.6754    3.1629   -0.1398 H   0  0  0  0  0
    4.3447    4.7536    1.8789 H   0  0  0  0  0
    4.5136    4.8205    0.1238 H   0  0  0  0  0
    5.0761    2.3357    0.1335 H   0  0  0  0  0
    4.9343    2.3386    1.8779 H   0  0  0  0  0
    7.2972    2.4844    1.2731 H   0  0  0  0  0
    6.7427    3.8978    2.1478 H   0  0  0  0  0
    6.2560    3.1891   -1.4680 H   0  0  0  0  0
    7.8664    2.6003   -1.0473 H   0  0  0  0  0
    7.1671    5.2045   -2.5015 H   0  0  0  0  0
    7.8283    3.7425   -3.2273 H   0  0  0  0  0
    9.6630    5.3450   -2.8186 H   0  0  0  0  0
    9.8549    3.8967   -1.8580 H   0  0  0  0  0
   10.3281    5.6128   -0.3902 H   0  0  0  0  0
    9.1611    4.0716    0.8223 H   0  0  0  0  0
    8.5150    5.3550    2.6091 H   0  0  0  0  0
    7.2407    6.1907    1.7408 H   0  0  0  0  0
    8.6555    7.3101   -2.8960 H   0  0  0  0  0
    8.2296    9.7236   -2.7751 H   0  0  0  0  0
    8.2501   10.9053   -0.5876 H   0  0  0  0  0
    8.8891    9.0880    2.3847 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 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263574

>  <PubChem CID>
14151652

>  <Formula>
C16H23NO2

>  <Molecular Weight>
261.365000

>  <IUPAC Name>
(4aS,10bR)-4-butyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1CCCC2C1COC3=C2C=CC=C3O

>  <Isomeric SMILES>
CCCCN1CCC[C@H]2[C@H]1COC3=C2C=CC=C3O

>  <InChI Std. ID>
InChI=1S/C16H23NO2/c1-2-3-9-17-10-5-7-12-13-6-4-8-15(18)16(13)19-11-14(12)17/h4,6,8,12,14,18H,2-3,5,7,9-11H2,1H3/t12-,14-/m1/s1

>  <InChI Key>
HBUXLNNWKYJTIE-TZMCWYRMSA-N

