
 (hydroxymethylphenyl)agomelatine

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.4320    6.1226   -3.0346 C   0  0  0  0  0
    3.9716    4.9433   -2.2178 C   0  0  0  0  0
    2.9329    4.9622   -1.5677 O   0  0  0  0  0
    4.8025    3.8487   -2.2962 N   0  0  0  0  0
    4.5618    2.6492   -1.5155 C   0  0  0  0  0
    5.1370    2.7159   -0.0941 C   0  0  0  0  0
    6.6573    2.7594   -0.0754 C   0  0  0  0  0
    7.3936    3.9742   -0.0499 C   0  0  0  0  0
    6.8069    5.2603    0.0073 C   0  0  0  0  0
    7.5712    6.4301    0.0417 C   0  0  0  0  0
    8.9555    6.3424    0.0032 C   0  0  0  0  0
    9.5652    5.0882   -0.0578 C   0  0  0  0  0
    8.8047    3.9070   -0.0839 C   0  0  0  0  0
    9.4491    2.6598   -0.1493 C   0  0  0  0  0
    8.7453    1.4448   -0.1592 C   0  0  0  0  0
    7.3448    1.5253   -0.1187 C   0  0  0  0  0
    9.4574    0.1435   -0.2255 C   0  0  0  0  0
   10.7068   -0.0414    0.3994 C   0  0  0  0  0
   11.4290   -1.2449    0.2949 C   0  0  0  0  0
   10.8571   -2.3152   -0.3976 C   0  0  0  0  0
    9.6115   -2.1708   -1.0032 C   0  0  0  0  0
    8.9282   -0.9530   -0.9278 C   0  0  0  0  0
   12.7740   -1.3957    0.9578 C   0  0  0  0  0
   13.5757   -0.2348    0.7680 O   0  0  0  0  0
    6.8529    7.5935    0.0690 O   0  0  0  0  0
    7.4990    8.7015    0.6854 C   0  0  0  0  0
    5.5113    6.0927   -3.2063 H   0  0  0  0  0
    4.1994    7.0452   -2.4959 H   0  0  0  0  0
    3.9129    6.1166   -3.9962 H   0  0  0  0  0
    5.7198    3.9628   -2.7082 H   0  0  0  0  0
    4.9981    1.8141   -2.0745 H   0  0  0  0  0
    3.4802    2.4827   -1.4569 H   0  0  0  0  0
    4.8097    1.8236    0.4561 H   0  0  0  0  0
    4.7117    3.5568    0.4631 H   0  0  0  0  0
    5.7269    5.3770    0.0431 H   0  0  0  0  0
    9.5854    7.2253    0.0027 H   0  0  0  0  0
   10.6524    5.0409   -0.0862 H   0  0  0  0  0
   10.5367    2.6430   -0.2049 H   0  0  0  0  0
    6.7593    0.6072   -0.1092 H   0  0  0  0  0
   11.1410    0.7658    0.9895 H   0  0  0  0  0
   11.3769   -3.2680   -0.4725 H   0  0  0  0  0
    9.1714   -3.0049   -1.5440 H   0  0  0  0  0
    7.9735   -0.8720   -1.4423 H   0  0  0  0  0
   13.3249   -2.2397    0.5296 H   0  0  0  0  0
   12.6511   -1.5705    2.0307 H   0  0  0  0  0
   13.4118    0.0772   -0.1387 H   0  0  0  0  0
    6.7599    9.5021    0.7878 H   0  0  0  0  0
    8.3142    9.0825    0.0624 H   0  0  0  0  0
    7.8559    8.4442    1.6884 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
(hydroxymethylphenyl)agomelatine

>  <PubChem CID>
9798456

>  <Formula>
C22H23NO3

>  <Molecular Weight>
349.430000

>  <IUPAC Name>
N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCC1=C2C=C(C=CC2=CC(=C1)C3=CC(=CC=C3)CO)OC

>  <Isomeric SMILES>
CC(=O)NCCC1=C2C=C(C=CC2=CC(=C1)C3=CC(=CC=C3)CO)OC

>  <InChI Std. ID>
InChI=1S/C22H23NO3/c1-15(25)23-9-8-19-12-20(17-5-3-4-16(10-17)14-24)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13,24H,8-9,14H2,1-2H3,(H,23,25)

>  <InChI Key>
BHDVJMSEODZSTD-UHFFFAOYSA-N

