
 MLS000581736

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.9108   -2.1252    3.6074 C   0  0  0  0  0
    4.0747   -2.3945    2.6997 C   0  0  0  0  0
    5.3409   -2.6339    3.2447 C   0  0  0  0  0
    6.4387   -2.8646    2.4124 C   0  0  0  0  0
    6.2890   -2.8463    1.0231 C   0  0  0  0  0
    5.0239   -2.6224    0.4753 C   0  0  0  0  0
    3.9238   -2.3926    1.3084 C   0  0  0  0  0
    7.6948   -3.0932   -0.0492 S   0  0  0  0  0
    8.6500   -1.6199    0.4181 C   0  0  0  0  0
    9.8616   -1.4561   -0.4794 C   0  0  0  0  0
    9.8178   -0.7333   -1.4721 O   0  0  0  0  0
   10.9683   -2.1621   -0.0375 N   0  0  0  0  0
   12.2859   -2.0913   -0.5518 C   0  0  0  0  0
   13.2016   -3.0798   -0.1255 C   0  0  0  0  0
   14.5083   -3.1244   -0.6448 C   0  0  0  0  0
   14.9127   -2.1259   -1.5530 C   0  0  0  0  0
   16.0948   -1.8413   -2.3012 C   0  0  0  0  0
   17.3486   -2.4551   -2.4819 C   0  0  0  0  0
   18.2818   -1.8473   -3.3343 C   0  0  0  0  0
   17.9886   -0.6459   -3.9849 C   0  0  0  0  0
   16.7502   -0.0182   -3.8191 C   0  0  0  0  0
   15.8370   -0.6563   -2.9830 C   0  0  0  0  0
   14.5743   -0.2223   -2.7253 O   0  0  0  0  0
   14.0066   -1.1271   -1.8825 C   0  0  0  0  0
   12.6939   -1.0720   -1.4198 C   0  0  0  0  0
   12.7111   -3.9974    0.7792 O   0  0  0  0  0
   13.6853   -4.6379    1.5997 C   0  0  0  0  0
    3.0555   -1.1740    4.1303 H   0  0  0  0  0
    2.8118   -2.9285    4.3450 H   0  0  0  0  0
    1.9706   -2.0680    3.0494 H   0  0  0  0  0
    5.4796   -2.6423    4.3236 H   0  0  0  0  0
    7.4078   -3.0592    2.8636 H   0  0  0  0  0
    4.8841   -2.6125   -0.6032 H   0  0  0  0  0
    2.9495   -2.2093    0.8603 H   0  0  0  0  0
    8.9766   -1.6885    1.4609 H   0  0  0  0  0
    8.0312   -0.7215    0.3174 H   0  0  0  0  0
   10.8191   -2.9195    0.6240 H   0  0  0  0  0
   15.2084   -3.9082   -0.3839 H   0  0  0  0  0
   17.5881   -3.3900   -1.9850 H   0  0  0  0  0
   19.2487   -2.3194   -3.4932 H   0  0  0  0  0
   18.7312   -0.1924   -4.6381 H   0  0  0  0  0
   16.5013    0.9099   -4.3199 H   0  0  0  0  0
   12.0498   -0.2622   -1.7357 H   0  0  0  0  0
   14.3459   -3.9074    2.0806 H   0  0  0  0  0
   14.2602   -5.3736    1.0279 H   0  0  0  0  0
   13.1535   -5.1767    2.3902 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  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 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
MLS000581736

>  <PubChem CID>
2964873

>  <Formula>
C22H19NO3S

>  <Molecular Weight>
377.458000

>  <IUPAC Name>
N-(2-methoxydibenzofuran-3-yl)-2-(4-methylphenyl)sulfanylacetamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)SCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)SCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC

>  <InChI Std. ID>
InChI=1S/C22H19NO3S/c1-14-7-9-15(10-8-14)27-13-22(24)23-18-12-20-17(11-21(18)25-2)16-5-3-4-6-19(16)26-20/h3-12H,13H2,1-2H3,(H,23,24)

>  <InChI Key>
BMVOFCHZCWDERB-UHFFFAOYSA-N

