
 CHEMBL158623

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.3268    0.0796   -1.2583 C   0  0  0  0  0
    2.4341    0.1539   -0.3695 O   0  0  0  0  0
    3.0092    1.3889   -0.2065 C   0  0  0  0  0
    2.3227    2.5895   -0.4070 C   0  0  0  0  0
    2.9759    3.8083   -0.2426 C   0  0  0  0  0
    4.3237    3.8351    0.1054 C   0  0  0  0  0
    5.0317    2.6429    0.3224 C   0  0  0  0  0
    4.3615    1.4083    0.2027 C   0  0  0  0  0
    5.1002    0.1079    0.5107 C   0  0  0  0  0
    6.5900    0.2512    0.0658 C   0  0  0  0  0
    7.2470    1.4180    0.8184 C   0  0  0  0  0
    6.5156    2.7398    0.5829 C   0  0  0  0  0
    7.4376   -0.9417    0.2525 N   0  0  0  0  0
    6.9947   -2.0824   -0.5417 C   0  0  0  0  0
    7.9515   -3.2167   -0.3416 C   0  0  0  0  0
    7.6130   -4.4123    0.1589 C   0  0  0  0  0
    4.9550   -0.2861    2.0085 C   0  0  0  0  0
    3.5536   -0.6158    2.4521 C   0  0  0  0  0
    2.9184    0.0110    3.4491 C   0  0  0  0  0
    1.1252   -0.9784   -1.4482 H   0  0  0  0  0
    1.5519    0.5533   -2.2189 H   0  0  0  0  0
    0.4305    0.5109   -0.8034 H   0  0  0  0  0
    1.2725    2.6048   -0.6794 H   0  0  0  0  0
    2.4378    4.7390   -0.4005 H   0  0  0  0  0
    4.8282    4.7948    0.1959 H   0  0  0  0  0
    4.6597   -0.6866   -0.1031 H   0  0  0  0  0
    6.6119    0.5029   -1.0050 H   0  0  0  0  0
    8.2937    1.5379    0.5093 H   0  0  0  0  0
    7.2835    1.2111    1.8948 H   0  0  0  0  0
    6.9676    3.2214   -0.2950 H   0  0  0  0  0
    6.6942    3.4020    1.4393 H   0  0  0  0  0
    7.4647   -1.2101    1.2344 H   0  0  0  0  0
    6.9822   -1.8241   -1.6069 H   0  0  0  0  0
    5.9845   -2.3966   -0.2585 H   0  0  0  0  0
    8.9824   -3.0387   -0.6394 H   0  0  0  0  0
    6.5955   -4.6351    0.4668 H   0  0  0  0  0
    8.3546   -5.1954    0.2741 H   0  0  0  0  0
    5.3553    0.5072    2.6516 H   0  0  0  0  0
    5.5550   -1.1816    2.2094 H   0  0  0  0  0
    3.0409   -1.4099    1.9138 H   0  0  0  0  0
    3.3863    0.8174    4.0064 H   0  0  0  0  0
    1.9033   -0.2610    3.7198 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
 18 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL158623

>  <PubChem CID>
10061032

>  <Formula>
C17H23NO

>  <Molecular Weight>
257.377000

>  <IUPAC Name>
(1R,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+/m0/s1

>  <InChI Key>
AHJAFUBWGNVAPG-LSDHHAIUSA-N

