
 CHEMBL316172

 44 45  0  0  0  0  0  0  0  0999 V2000
   13.0904   -0.7074    3.5603 C   0  0  0  0  0
   12.2926   -0.9446    4.7149 O   0  0  0  0  0
   10.9601   -0.6374    4.6115 C   0  0  0  0  0
   10.2269   -0.7766    5.7943 C   0  0  0  0  0
    8.8686   -0.4936    5.8466 C   0  0  0  0  0
    8.2117   -0.0785    4.6892 C   0  0  0  0  0
    8.9123    0.0469    3.4800 C   0  0  0  0  0
   10.2982   -0.2152    3.4579 C   0  0  0  0  0
    8.1907    0.4990    2.2339 C   0  0  0  0  0
    8.5800   -0.2893    1.0874 N   0  0  0  0  0
    8.2544    0.0982   -0.1859 C   0  0  0  0  0
    7.5667    1.0940   -0.4110 O   0  0  0  0  0
    8.8174   -0.7524   -1.3306 C   0  0  0  0  0
    9.5642    0.1780   -2.3194 C   0  0  0  0  0
   10.7647    0.8958   -1.7382 C   0  0  0  0  0
   10.6070    2.1466   -1.1234 C   0  0  0  0  0
   11.6967    2.8019   -0.5495 C   0  0  0  0  0
   12.9596    2.2172   -0.5882 C   0  0  0  0  0
   13.1334    0.9809   -1.2074 C   0  0  0  0  0
   12.0431    0.3242   -1.7832 C   0  0  0  0  0
    9.7054   -1.9395   -0.9344 C   0  0  0  0  0
    8.7799   -3.2829   -0.1147 S   0  0  0  0  0
   10.8445   -1.1944    6.9422 O   0  0  0  0  0
   14.1263   -0.9498    3.8163 H   0  0  0  0  0
   13.0583    0.3471    3.2668 H   0  0  0  0  0
   12.7907   -1.3591    2.7330 H   0  0  0  0  0
    8.3275   -0.5970    6.7823 H   0  0  0  0  0
    7.1476    0.1431    4.7373 H   0  0  0  0  0
   10.8323   -0.0861    2.5208 H   0  0  0  0  0
    8.4094    1.5556    2.0418 H   0  0  0  0  0
    7.1060    0.3909    2.3456 H   0  0  0  0  0
    8.7675   -1.2722    1.2545 H   0  0  0  0  0
    7.9416   -1.1456   -1.8663 H   0  0  0  0  0
    8.8688    0.9293   -2.7180 H   0  0  0  0  0
    9.8866   -0.4010   -3.1953 H   0  0  0  0  0
    9.6269    2.6207   -1.0832 H   0  0  0  0  0
   11.5563    3.7698   -0.0748 H   0  0  0  0  0
   13.8084    2.7301   -0.1437 H   0  0  0  0  0
   14.1216    0.5300   -1.2468 H   0  0  0  0  0
   12.2032   -0.6362   -2.2676 H   0  0  0  0  0
   10.5081   -1.6346   -0.2555 H   0  0  0  0  0
   10.1708   -2.3798   -1.8227 H   0  0  0  0  0
    8.0233   -3.6261   -1.1684 H   0  0  0  0  0
   11.7751   -1.3433    6.6849 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316172

>  <PubChem CID>
14557750

>  <Formula>
C18H21NO3S

>  <Molecular Weight>
331.430000

>  <IUPAC Name>
2-benzyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-sulfanylpropanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=CC(=C1)CNC(=O)C(CC2=CC=CC=C2)CS)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)CNC(=O)C(CC2=CC=CC=C2)CS)O

>  <InChI Std. ID>
InChI=1S/C18H21NO3S/c1-22-17-10-14(7-8-16(17)20)11-19-18(21)15(12-23)9-13-5-3-2-4-6-13/h2-8,10,15,20,23H,9,11-12H2,1H3,(H,19,21)

>  <InChI Key>
ARCUZGVEXOVGTL-UHFFFAOYSA-N

