
 CHEMBL158210

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.7339    3.1511   -0.7920 C   0  0  0  0  0
    2.4159    2.6406    0.2410 C   0  0  0  0  0
    2.9631    1.2377    0.2904 C   0  0  0  0  0
    4.5090    1.1262    0.1409 C   0  0  0  0  0
    4.9756   -0.3379   -0.1510 C   0  0  0  0  0
    4.7081   -1.2213    1.0770 C   0  0  0  0  0
    5.4658   -0.7253    2.3034 C   0  0  0  0  0
    5.5806    0.7732    2.4312 C   0  0  0  0  0
    5.2218    1.6503    1.3879 C   0  0  0  0  0
    5.5190    3.0157    1.5328 C   0  0  0  0  0
    6.0969    3.5185    2.6986 C   0  0  0  0  0
    6.4071    2.6520    3.7411 C   0  0  0  0  0
    6.1635    1.2875    3.6028 C   0  0  0  0  0
    5.2514    3.8685    0.4982 O   0  0  0  0  0
    4.3618   -1.0140   -1.3077 N   0  0  0  0  0
    4.5488   -0.3085   -2.5686 C   0  0  0  0  0
    3.9242   -1.1272   -3.6567 C   0  0  0  0  0
    2.7906   -0.8004   -4.2925 C   0  0  0  0  0
    1.3680    4.1725   -0.7614 H   0  0  0  0  0
    1.5377    2.5728   -1.6890 H   0  0  0  0  0
    2.5898    3.2628    1.1166 H   0  0  0  0  0
    2.4700    0.6611   -0.5003 H   0  0  0  0  0
    2.6351    0.7929    1.2382 H   0  0  0  0  0
    4.8281    1.7378   -0.7129 H   0  0  0  0  0
    6.0619   -0.3266   -0.3213 H   0  0  0  0  0
    5.0041   -2.2606    0.8818 H   0  0  0  0  0
    3.6342   -1.2531    1.3005 H   0  0  0  0  0
    6.4868   -1.1273    2.2599 H   0  0  0  0  0
    4.9934   -1.1386    3.2027 H   0  0  0  0  0
    6.3142    4.5755    2.8087 H   0  0  0  0  0
    6.8600    3.0339    4.6523 H   0  0  0  0  0
    6.4472    0.6153    4.4104 H   0  0  0  0  0
    5.5068    4.7686    0.7554 H   0  0  0  0  0
    3.3644   -1.1498   -1.1521 H   0  0  0  0  0
    5.6149   -0.1852   -2.7896 H   0  0  0  0  0
    4.0935    0.6870   -2.5450 H   0  0  0  0  0
    4.4416   -2.0446   -3.9289 H   0  0  0  0  0
    2.2360    0.0981   -4.0419 H   0  0  0  0  0
    2.3853   -1.4420   -5.0686 H   0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  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 14  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL158210

>  <PubChem CID>
10466960

>  <Formula>
C16H21NO

>  <Molecular Weight>
243.350000

>  <IUPAC Name>
(7R,8S)-8-prop-2-enyl-7-(prop-2-enylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C=CCC1C(CCC2=C1C(=CC=C2)O)NCC=C

>  <Isomeric SMILES>
C=CC[C@@H]1[C@@H](CCC2=C1C(=CC=C2)O)NCC=C

>  <InChI Std. ID>
InChI=1S/C16H21NO/c1-3-6-13-14(17-11-4-2)10-9-12-7-5-8-15(18)16(12)13/h3-5,7-8,13-14,17-18H,1-2,6,9-11H2/t13-,14-/m1/s1

>  <InChI Key>
AJDDPGPDUSAKBQ-ZIAGYGMSSA-N

