
 CHEMBL158749

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.0677    0.1831   -0.3758 C   0  0  0  0  0
    2.4324    0.2474    0.0160 O   0  0  0  0  0
    3.0561    1.4666   -0.0612 C   0  0  0  0  0
    2.4083    2.6646   -0.3737 C   0  0  0  0  0
    3.1211    3.8624   -0.4167 C   0  0  0  0  0
    4.4887    3.8716   -0.1600 C   0  0  0  0  0
    5.1663    2.6823    0.1416 C   0  0  0  0  0
    4.4431    1.4721    0.2042 C   0  0  0  0  0
    5.1751    0.1841    0.5872 C   0  0  0  0  0
    6.5938    0.2281   -0.0588 C   0  0  0  0  0
    7.3839    1.4060    0.5272 C   0  0  0  0  0
    6.6615    2.7449    0.3478 C   0  0  0  0  0
    7.4231   -0.9850    0.0522 N   0  0  0  0  0
    6.8300   -2.1415   -0.6110 C   0  0  0  0  0
    7.7844   -3.2939   -0.5281 C   0  0  0  0  0
    7.5181   -4.4565    0.0838 C   0  0  0  0  0
    5.1067    0.0414    2.1328 C   0  0  0  0  0
    5.7137   -1.2075    2.7076 C   0  0  0  0  0
    6.7224   -1.2138    3.5908 C   0  0  0  0  0
    0.7519   -0.8631   -0.3150 H   0  0  0  0  0
    0.9351    0.5094   -1.4132 H   0  0  0  0  0
    0.4360    0.7608    0.3062 H   0  0  0  0  0
    1.3452    2.7034   -0.5838 H   0  0  0  0  0
    2.6086    4.7904   -0.6569 H   0  0  0  0  0
    5.0315    4.8136   -0.2072 H   0  0  0  0  0
    4.6398   -0.6595    0.1367 H   0  0  0  0  0
    6.4763    0.4264   -1.1346 H   0  0  0  0  0
    8.3751    1.4774    0.0599 H   0  0  0  0  0
    7.5785    1.2420    1.5945 H   0  0  0  0  0
    7.0956    3.2459   -0.5262 H   0  0  0  0  0
    6.8748    3.3803    1.2186 H   0  0  0  0  0
    7.5735   -1.2119    1.0346 H   0  0  0  0  0
    6.6445   -1.9231   -1.6684 H   0  0  0  0  0
    5.8735   -2.4186   -0.1549 H   0  0  0  0  0
    8.7471   -3.1565   -1.0135 H   0  0  0  0  0
    6.5700   -4.6355    0.5801 H   0  0  0  0  0
    8.2554   -5.2520    0.1021 H   0  0  0  0  0
    4.0505    0.0426    2.4384 H   0  0  0  0  0
    5.5400    0.9263    2.6169 H   0  0  0  0  0
    5.2851   -2.1549    2.3866 H   0  0  0  0  0
    7.1727   -0.2938    3.9469 H   0  0  0  0  0
    7.1188   -2.1475    3.9760 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
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 19 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL158749

>  <PubChem CID>
10015338

>  <Formula>
C17H23NO

>  <Molecular Weight>
257.377000

>  <IUPAC Name>
(1S,2R)-8-methoxy-N,1-bis(prop-2-enyl)-1,2,3,4-tetrahydronaphthalen-2-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC=CC2=C1C(C(CC2)NCC=C)CC=C

>  <Isomeric SMILES>
COC1=CC=CC2=C1[C@@H]([C@@H](CC2)NCC=C)CC=C

>  <InChI Std. ID>
InChI=1S/C17H23NO/c1-4-7-14-15(18-12-5-2)11-10-13-8-6-9-16(19-3)17(13)14/h4-6,8-9,14-15,18H,1-2,7,10-12H2,3H3/t14-,15-/m1/s1

>  <InChI Key>
AHJAFUBWGNVAPG-HUUCEWRRSA-N

