
 Agomelatine

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.9782    5.4054    2.7931 C   0  0  0  0  0
    4.5756    4.4233    1.7275 C   0  0  0  0  0
    3.6830    4.6503    0.9182 O   0  0  0  0  0
    5.3168    3.2644    1.7459 N   0  0  0  0  0
    5.1292    2.2116    0.7649 C   0  0  0  0  0
    5.8329    2.4714   -0.5742 C   0  0  0  0  0
    7.3427    2.5822   -0.4363 C   0  0  0  0  0
    8.0795    1.3836   -0.4237 C   0  0  0  0  0
    9.4585    1.3955   -0.2505 C   0  0  0  0  0
   10.1219    2.6046   -0.0711 C   0  0  0  0  0
    9.4207    3.8183   -0.0744 C   0  0  0  0  0
    8.0168    3.8281   -0.2739 C   0  0  0  0  0
    7.3690    5.0890   -0.2941 C   0  0  0  0  0
    8.0651    6.2852   -0.1035 C   0  0  0  0  0
    9.4354    6.2433    0.1243 C   0  0  0  0  0
   10.1102    5.0239    0.1263 C   0  0  0  0  0
    7.5114    7.5352   -0.0916 O   0  0  0  0  0
    6.2243    7.6621   -0.6852 C   0  0  0  0  0
    6.0159    5.7144    2.6431 H   0  0  0  0  0
    4.8664    4.9486    3.7807 H   0  0  0  0  0
    4.3355    6.2889    2.7397 H   0  0  0  0  0
    6.1714    3.2507    2.2904 H   0  0  0  0  0
    4.0549    2.0919    0.5881 H   0  0  0  0  0
    5.4979    1.2874    1.2220 H   0  0  0  0  0
    5.4136    3.3511   -1.0724 H   0  0  0  0  0
    5.6068    1.6378   -1.2535 H   0  0  0  0  0
    7.5763    0.4273   -0.5500 H   0  0  0  0  0
   10.0174    0.4630   -0.2493 H   0  0  0  0  0
   11.2016    2.5926    0.0706 H   0  0  0  0  0
    6.2979    5.1285   -0.4536 H   0  0  0  0  0
    9.9853    7.1669    0.2857 H   0  0  0  0  0
   11.1857    5.0250    0.2891 H   0  0  0  0  0
    5.9834    8.7286   -0.7351 H   0  0  0  0  0
    5.4576    7.1784   -0.0720 H   0  0  0  0  0
    6.2182    7.2709   -1.7087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
Agomelatine

>  <PubChem CID>
82148

>  <Formula>
C15H17NO2

>  <Molecular Weight>
243.306000

>  <IUPAC Name>
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

>  <InChI Key>
YJYPHIXNFHFHND-UHFFFAOYSA-N

