
 diamide 7

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.3203   -0.7375    4.6060 C   0  0  0  0  0
    1.2937    0.1478    3.8739 C   0  0  0  0  0
    2.1450   -0.3042    2.8427 C   0  0  0  0  0
    3.1578    0.5511    2.3466 C   0  0  0  0  0
    3.2459    1.8686    2.8243 C   0  0  0  0  0
    2.3525    2.3387    3.7797 C   0  0  0  0  0
    1.3892    1.4834    4.3040 C   0  0  0  0  0
    4.1561    0.1075    1.3092 C   0  0  0  0  0
    2.0739   -1.6124    2.3112 N   0  0  0  0  0
    0.9024   -2.2620    1.9277 C   0  0  0  0  0
   -0.2294   -1.7789    1.9667 O   0  0  0  0  0
    1.1589   -3.6824    1.3648 C   0  0  0  0  0
    1.6817   -4.5511    2.4810 C   0  0  0  0  0
    1.0880   -4.8711    3.6882 C   0  0  0  0  0
    1.9151   -5.7032    4.4953 C   0  0  0  0  0
    3.1102   -6.0082    3.8785 C   0  0  0  0  0
    3.2321   -5.2700    2.3431 S   0  0  0  0  0
    4.2143   -6.8669    4.3925 C   0  0  0  0  0
   -0.0627   -4.2638    0.8433 N   0  0  0  0  0
   -0.0465   -5.2612   -0.0975 C   0  0  0  0  0
    0.9940   -5.7358   -0.5440 O   0  0  0  0  0
   -1.3626   -5.7920   -0.5552 C   0  0  0  0  0
   -1.3713   -7.0915   -1.0877 C   0  0  0  0  0
   -2.5603   -7.6735   -1.5286 C   0  0  0  0  0
   -3.7530   -6.9579   -1.4523 C   0  0  0  0  0
   -3.7587   -5.6604   -0.9360 C   0  0  0  0  0
   -2.5681   -5.0804   -0.4874 C   0  0  0  0  0
   -2.5973   -3.8058    0.0106 O   0  0  0  0  0
   -0.6583   -0.7301    4.1207 H   0  0  0  0  0
    0.1822   -0.3890    5.6365 H   0  0  0  0  0
    0.6962   -1.7622    4.6859 H   0  0  0  0  0
    4.0083    2.5438    2.4417 H   0  0  0  0  0
    2.4188    3.3647    4.1315 H   0  0  0  0  0
    0.7222    1.8559    5.0791 H   0  0  0  0  0
    3.6598   -0.4100    0.4819 H   0  0  0  0  0
    4.8971   -0.5569    1.7653 H   0  0  0  0  0
    4.6874    0.9601    0.8728 H   0  0  0  0  0
    2.9205   -1.9736    1.8899 H   0  0  0  0  0
    1.8765   -3.5914    0.5399 H   0  0  0  0  0
    0.1055   -4.5180    3.9800 H   0  0  0  0  0
    1.6407   -6.0669    5.4782 H   0  0  0  0  0
    5.1042   -6.8290    3.7557 H   0  0  0  0  0
    3.8836   -7.9092    4.4493 H   0  0  0  0  0
    4.5085   -6.5450    5.3967 H   0  0  0  0  0
   -0.9436   -3.8014    1.0599 H   0  0  0  0  0
   -0.4441   -7.6599   -1.1494 H   0  0  0  0  0
   -2.5522   -8.6846   -1.9287 H   0  0  0  0  0
   -4.6790   -7.4127   -1.7958 H   0  0  0  0  0
   -4.7007   -5.1213   -0.8879 H   0  0  0  0  0
   -3.4728   -3.4154   -0.1565 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
diamide 7

>  <PubChem CID>
53233899

>  <Formula>
C22H22N2O3S

>  <Molecular Weight>
394.489000

>  <IUPAC Name>
N-[2-(2,6-dimethylanilino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2-hydroxybenzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(S2)C)NC(=O)C3=CC=CC=C3O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(S2)C)NC(=O)C3=CC=CC=C3O

>  <InChI Std. ID>
InChI=1S/C22H22N2O3S/c1-13-7-6-8-14(2)19(13)23-22(27)20(18-12-11-15(3)28-18)24-21(26)16-9-4-5-10-17(16)25/h4-12,20,25H,1-3H3,(H,23,27)(H,24,26)

>  <InChI Key>
AHTURLVFIJHCLS-UHFFFAOYSA-N

