
 CHEMBL163281

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8299    1.1712    0.3377 C   0  0  0  0  0
    4.1666    2.1024   -0.8188 C   0  0  0  0  0
    5.6641    2.4296   -0.9172 C   0  0  0  0  0
    6.2535    3.0040    0.3003 N   0  0  0  0  0
    5.6814    4.2939    0.6933 C   0  0  0  0  0
    6.0912    5.4547   -0.2100 C   0  0  0  0  0
    7.5302    5.3471   -0.7116 C   0  0  0  0  0
    8.4119    4.4437    0.1706 C   0  0  0  0  0
    7.7450    3.0387    0.2418 C   0  0  0  0  0
    8.3234    2.2756    1.4387 C   0  0  0  0  0
    8.0976    2.9477    2.6784 O   0  0  0  0  0
    8.5775    4.2294    2.6928 C   0  0  0  0  0
    8.7847    5.0022    1.5387 C   0  0  0  0  0
    9.4008    6.2619    1.6929 C   0  0  0  0  0
    9.6555    6.7724    2.9739 C   0  0  0  0  0
    9.3611    6.0180    4.1079 C   0  0  0  0  0
    8.8357    4.7424    3.9657 C   0  0  0  0  0
    9.7211    6.9414    0.5456 O   0  0  0  0  0
   10.8078    7.8565    0.6352 C   0  0  0  0  0
    2.7669    0.9100    0.3132 H   0  0  0  0  0
    4.0348    1.6407    1.3050 H   0  0  0  0  0
    4.4078    0.2431    0.2759 H   0  0  0  0  0
    3.5711    3.0179   -0.7399 H   0  0  0  0  0
    3.8592    1.6194   -1.7542 H   0  0  0  0  0
    5.8304    3.0841   -1.7813 H   0  0  0  0  0
    6.1739    1.4828   -1.1421 H   0  0  0  0  0
    5.9823    4.5154    1.7230 H   0  0  0  0  0
    4.5886    4.2489    0.7563 H   0  0  0  0  0
    5.9672    6.3914    0.3459 H   0  0  0  0  0
    5.4186    5.5167   -1.0741 H   0  0  0  0  0
    7.9386    6.3505   -0.8542 H   0  0  0  0  0
    7.5075    4.9088   -1.7192 H   0  0  0  0  0
    9.3703    4.3100   -0.3533 H   0  0  0  0  0
    8.0664    2.4953   -0.6581 H   0  0  0  0  0
    9.4022    2.1090    1.3124 H   0  0  0  0  0
    7.8656    1.2822    1.5146 H   0  0  0  0  0
   10.0749    7.7627    3.1166 H   0  0  0  0  0
    9.5566    6.4196    5.0988 H   0  0  0  0  0
    8.6310    4.1342    4.8428 H   0  0  0  0  0
   11.0901    8.1369   -0.3837 H   0  0  0  0  0
   11.6815    7.3964    1.1090 H   0  0  0  0  0
   10.5086    8.7694    1.1588 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  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 13  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  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 18  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163281

>  <PubChem CID>
14151613

>  <Formula>
C16H23NO2

>  <Molecular Weight>
261.365000

>  <IUPAC Name>
(4aS,10bR)-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCCC2C1COC3=C2C(=CC=C3)OC

>  <Isomeric SMILES>
CCCN1CCC[C@H]2[C@H]1COC3=C2C(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C16H23NO2/c1-3-9-17-10-5-6-12-13(17)11-19-15-8-4-7-14(18-2)16(12)15/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/t12-,13+/m0/s1

>  <InChI Key>
AIMYJNFPNLKTCY-QWHCGFSZSA-N

