
 IFLab1_004408

 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.6824    0.7027   -0.9926 C   0  0  0  0  0
   -0.6662    0.9211   -2.0802 C   0  0  0  0  0
   -0.3453    2.2374   -2.4492 C   0  0  0  0  0
    0.6060    2.4934   -3.4377 C   0  0  0  0  0
    1.2589    1.4397   -4.0626 C   0  0  0  0  0
    0.9597    0.1270   -3.7038 C   0  0  0  0  0
   -0.0064   -0.1516   -2.7211 C   0  0  0  0  0
   -0.2958   -1.5950   -2.3921 C   0  0  0  0  0
    0.7062   -2.1999   -0.9976 S   0  0  0  0  0
    0.1014   -3.9213   -0.9261 C   0  0  0  0  0
   -1.3576   -3.9774   -0.5030 C   0  0  0  0  0
   -1.8623   -5.4028   -0.4613 C   0  0  0  0  0
   -1.4253   -6.2929   -1.1806 O   0  0  0  0  0
   -2.9276   -5.5653    0.3884 N   0  0  0  0  0
   -3.5882   -6.8363    0.5155 C   0  0  0  0  0
   -4.7086   -6.7676    1.5168 C   0  0  0  0  0
   -4.7002   -7.5865    2.6516 C   0  0  0  0  0
   -5.7398   -7.5153    3.5797 C   0  0  0  0  0
   -6.8022   -6.6277    3.3961 C   0  0  0  0  0
   -6.8179   -5.8082    2.2679 C   0  0  0  0  0
   -5.7810   -5.8819    1.3327 C   0  0  0  0  0
   -7.7505   -6.6597    4.3809 O   0  0  0  0  0
   -8.8624   -5.7868    4.2288 C   0  0  0  0  0
   -2.1748    1.6405   -0.7102 H   0  0  0  0  0
   -1.2013    0.2982   -0.0970 H   0  0  0  0  0
   -2.4722    0.0222   -1.3250 H   0  0  0  0  0
   -0.8357    3.0789   -1.9639 H   0  0  0  0  0
    0.8405    3.5190   -3.7116 H   0  0  0  0  0
    2.0065    1.6361   -4.8279 H   0  0  0  0  0
    1.4887   -0.6876   -4.1969 H   0  0  0  0  0
   -0.0973   -2.2247   -3.2677 H   0  0  0  0  0
   -1.3596   -1.7034   -2.1735 H   0  0  0  0  0
    0.7164   -4.4574   -0.1937 H   0  0  0  0  0
    0.2692   -4.4015   -1.8952 H   0  0  0  0  0
   -2.0058   -3.4598   -1.2171 H   0  0  0  0  0
   -1.4894   -3.5080    0.4783 H   0  0  0  0  0
   -3.1389   -4.8439    1.0716 H   0  0  0  0  0
   -2.8369   -7.5812    0.8054 H   0  0  0  0  0
   -3.9784   -7.1306   -0.4669 H   0  0  0  0  0
   -3.8852   -8.2870    2.8221 H   0  0  0  0  0
   -5.7233   -8.1598    4.4555 H   0  0  0  0  0
   -7.6216   -5.1035    2.0837 H   0  0  0  0  0
   -5.8130   -5.2394    0.4542 H   0  0  0  0  0
   -9.5281   -5.9415    5.0833 H   0  0  0  0  0
   -9.4270   -6.0203    3.3201 H   0  0  0  0  0
   -8.5444   -4.7390    4.2392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  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 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
IFLab1_004408

>  <PubChem CID>
4346256

>  <Formula>
C19H23NO2S

>  <Molecular Weight>
329.458000

>  <IUPAC Name>
N-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfanyl]propanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CSCCC(=O)NCC2=CC=C(C=C2)OC

>  <Isomeric SMILES>
CC1=CC=CC=C1CSCCC(=O)NCC2=CC=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C19H23NO2S/c1-15-5-3-4-6-17(15)14-23-12-11-19(21)20-13-16-7-9-18(22-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,20,21)

>  <InChI Key>
AAEXESBLHLXYCD-UHFFFAOYSA-N

