
 CHEMBL111880

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.7557    1.0866    4.5342 C   0  0  0  0  0
    4.6642    0.7470    3.0580 C   0  0  0  0  0
    4.9359    1.9448    2.1684 C   0  0  0  0  0
    5.2857    3.0430    2.5846 O   0  0  0  0  0
    4.7548    1.6609    0.8328 N   0  0  0  0  0
    5.0521    2.6280   -0.2108 C   0  0  0  0  0
    6.5519    2.6845   -0.5749 C   0  0  0  0  0
    6.8839    3.7566   -1.6282 C   0  0  0  0  0
    6.1219    3.6853   -2.9482 C   0  0  0  0  0
    6.4476    2.4612   -3.7960 C   0  0  0  0  0
    5.9688    1.1438   -3.1948 C   0  0  0  0  0
    6.8549    0.6100   -2.0955 C   0  0  0  0  0
    7.1350    1.3155   -0.9107 C   0  0  0  0  0
    7.9772    0.7194    0.0597 C   0  0  0  0  0
    8.5230   -0.5501   -0.1245 C   0  0  0  0  0
    8.2286   -1.2434   -1.2921 C   0  0  0  0  0
    7.4066   -0.6730   -2.2645 C   0  0  0  0  0
    9.3349   -1.2154    0.7514 O   0  0  0  0  0
    9.6905   -0.5310    1.9465 C   0  0  0  0  0
    4.5464    0.2010    5.1423 H   0  0  0  0  0
    4.0337    1.8647    4.8033 H   0  0  0  0  0
    5.7549    1.4514    4.7934 H   0  0  0  0  0
    3.6618    0.3650    2.8334 H   0  0  0  0  0
    5.3930   -0.0348    2.8158 H   0  0  0  0  0
    4.6850    0.6889    0.5548 H   0  0  0  0  0
    4.7200    3.6166    0.1280 H   0  0  0  0  0
    4.4283    2.3484   -1.0618 H   0  0  0  0  0
    7.0675    3.0318    0.3331 H   0  0  0  0  0
    6.6731    4.7391   -1.1845 H   0  0  0  0  0
    7.9625    3.7455   -1.8354 H   0  0  0  0  0
    6.3834    4.5762   -3.5335 H   0  0  0  0  0
    5.0419    3.7493   -2.7756 H   0  0  0  0  0
    7.5237    2.4221   -4.0058 H   0  0  0  0  0
    5.9463    2.5916   -4.7638 H   0  0  0  0  0
    4.9359    1.2169   -2.8392 H   0  0  0  0  0
    5.9358    0.4114   -4.0127 H   0  0  0  0  0
    8.1856    1.2753    0.9699 H   0  0  0  0  0
    8.6428   -2.2360   -1.4502 H   0  0  0  0  0
    7.2013   -1.2475   -3.1659 H   0  0  0  0  0
   10.3457   -1.1887    2.5256 H   0  0  0  0  0
    8.8068   -0.3203    2.5579 H   0  0  0  0  0
   10.2484    0.3852    1.7264 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  5  1  0  0  0
  3  4  2  0  0  0
  5  6  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 13  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  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>
CHEMBL111880

>  <PubChem CID>
44341395

>  <Formula>
C16H23NO2

>  <Molecular Weight>
261.365000

>  <IUPAC Name>
N-[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)methyl]propanamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(=O)NCC1CCCCC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CCC(=O)NCC1CCCCC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C16H23NO2/c1-3-16(18)17-11-13-7-5-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)

>  <InChI Key>
SDNRTJRJDCFHCE-UHFFFAOYSA-N

