
 CHEMBL1917708

 43 43  0  0  0  0  0  0  0  0999 V2000
    1.1857    0.4105    1.3521 C   0  0  0  0  0
    2.4900    0.4707    0.5626 C   0  0  0  0  0
    2.9529   -0.6959    0.0275 C   0  0  0  0  0
    2.2375   -2.0258    0.1584 C   0  0  0  0  0
    2.9779   -3.0942   -0.5530 N   0  0  0  0  0
    2.5333   -4.4548   -0.1725 C   0  0  0  0  0
    1.1667   -4.8133   -0.7830 C   0  0  0  0  0
    1.2304   -4.6850   -2.3068 C   0  0  0  0  0
    1.6558   -3.2669   -2.6864 C   0  0  0  0  0
    3.0082   -2.9380   -2.0315 C   0  0  0  0  0
    3.2509    1.7865    0.3638 C   0  0  0  0  0
    2.8227    2.9934    0.9796 C   0  0  0  0  0
    3.5208    4.2067    0.7820 C   0  0  0  0  0
    4.6528    4.2217   -0.0293 C   0  0  0  0  0
    5.0934    3.0571   -0.6418 C   0  0  0  0  0
    4.4113    1.8554   -0.4563 C   0  0  0  0  0
    3.1294    5.3768    1.3546 O   0  0  0  0  0
    2.0276    5.5429    2.1678 C   0  0  0  0  0
    1.8641    1.2671   -3.5130 Cl  0  0  0  0  0
    0.8105    1.3565    1.7622 H   0  0  0  0  0
    1.3051   -0.2754    2.2171 H   0  0  0  0  0
    0.3716    0.0307    0.7002 H   0  0  0  0  0
    3.8717   -0.7222   -0.5257 H   0  0  0  0  0
    1.2041   -1.9412   -0.2318 H   0  0  0  0  0
    2.1822   -2.2693    1.2418 H   0  0  0  0  0
    2.4922   -4.5577    0.9337 H   0  0  0  0  0
    3.2880   -5.1895   -0.5314 H   0  0  0  0  0
    0.8944   -5.8546   -0.5081 H   0  0  0  0  0
    0.3820   -4.1368   -0.3824 H   0  0  0  0  0
    1.9723   -5.4115   -2.7078 H   0  0  0  0  0
    0.2403   -4.9177   -2.7530 H   0  0  0  0  0
    1.7448   -3.1848   -3.7911 H   0  0  0  0  0
    0.8813   -2.5423   -2.3587 H   0  0  0  0  0
    3.7792   -3.6259   -2.4434 H   0  0  0  0  0
    3.3149   -1.9142   -2.3275 H   0  0  0  0  0
    1.9607    3.0167    1.6127 H   0  0  0  0  0
    5.1938    5.1462   -0.1871 H   0  0  0  0  0
    5.9732    3.0833   -1.2722 H   0  0  0  0  0
    4.8131    1.0058   -0.9724 H   0  0  0  0  0
    1.9655    6.6071    2.4763 H   0  0  0  0  0
    2.1233    4.9170    3.0801 H   0  0  0  0  0
    1.0991    5.2827    1.6158 H   0  0  0  0  0
    0.7606    1.6454   -2.7842 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 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5 10  1  0  0  0
  5  6  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  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1917708

>  <PubChem CID>
57392186

>  <Formula>
C16H24ClNO

>  <Molecular Weight>
281.824000

>  <IUPAC Name>
1-[(E)-3-(3-methoxyphenyl)but-2-enyl]piperidine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=CCN1CCCCC1)C2=CC(=CC=C2)OC.Cl

>  <Isomeric SMILES>
C/C(=C\CN1CCCCC1)/C2=CC(=CC=C2)OC.Cl

>  <InChI Std. ID>
InChI=1S/C16H23NO.ClH/c1-14(9-12-17-10-4-3-5-11-17)15-7-6-8-16(13-15)18-2;/h6-9,13H,3-5,10-12H2,1-2H3;1H/b14-9+;

>  <InChI Key>
AWZGIVJBIBZYHB-KYIGKLDSSA-N

