
 SMR000243071

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.2116    3.4372    1.3363 C   0  0  0  0  0
    1.8846    4.0428    1.7920 C   0  0  0  0  0
    1.9124    4.3095    3.3142 C   0  0  0  0  0
    2.9455    4.1349    3.9678 O   0  0  0  0  0
    0.7320    4.7335    3.9312 N   0  0  0  0  0
   -0.5770    4.7017    3.2957 C   0  0  0  0  0
    0.7447    4.8630    5.3882 C   0  0  0  0  0
    1.3223    6.1681    5.8922 C   0  0  0  0  0
    2.2872    6.1532    6.9125 C   0  0  0  0  0
    2.7843    7.3440    7.4460 C   0  0  0  0  0
    2.3226    8.5672    6.9673 C   0  0  0  0  0
    1.3671    8.5993    5.9532 C   0  0  0  0  0
    0.8666    7.4076    5.4204 C   0  0  0  0  0
    1.6298    5.3032    1.1457 O   0  0  0  0  0
    1.2547    5.2531   -0.1537 C   0  0  0  0  0
    1.3123    4.2698   -0.8758 O   0  0  0  0  0
    0.6989    6.5635   -0.5951 C   0  0  0  0  0
    0.7106    7.6756    0.2660 C   0  0  0  0  0
    0.1503    8.8900   -0.1357 C   0  0  0  0  0
   -0.4213    9.0091   -1.3997 C   0  0  0  0  0
   -0.4298    7.9167   -2.2686 C   0  0  0  0  0
    0.1312    6.6949   -1.8792 C   0  0  0  0  0
    0.0238    5.5906   -2.7947 N   0  0  0  0  0
   -1.3936    4.6529   -2.6861 S   0  0  0  0  0
   -1.0839    3.3687   -3.2812 O   0  0  0  0  0
   -1.9339    4.7479   -1.3461 O   0  0  0  0  0
   -2.4996    5.4801   -3.7996 C   0  0  0  0  0
   -2.4609    5.1841   -5.1639 C   0  0  0  0  0
   -3.3516    5.8240   -6.0220 C   0  0  0  0  0
   -4.2843    6.7318   -5.5104 C   0  0  0  0  0
   -4.3751    6.9732   -4.1356 C   0  0  0  0  0
   -3.4466    6.3726   -3.2859 C   0  0  0  0  0
   -5.2267    7.9716   -3.6484 N   0  0  0  0  0
    3.2157    3.2223    0.2642 H   0  0  0  0  0
    4.0442    4.1231    1.5242 H   0  0  0  0  0
    3.4107    2.4983    1.8645 H   0  0  0  0  0
    1.0711    3.3366    1.5840 H   0  0  0  0  0
   -0.5241    4.8635    2.2201 H   0  0  0  0  0
   -1.2133    5.4789    3.7286 H   0  0  0  0  0
   -1.0217    3.7192    3.4809 H   0  0  0  0  0
    1.3060    4.0155    5.8011 H   0  0  0  0  0
   -0.2787    4.7691    5.7720 H   0  0  0  0  0
    2.6627    5.2071    7.2977 H   0  0  0  0  0
    3.5314    7.3141    8.2349 H   0  0  0  0  0
    2.7088    9.4938    7.3839 H   0  0  0  0  0
    1.0084    9.5548    5.5799 H   0  0  0  0  0
    0.1165    7.4540    4.6360 H   0  0  0  0  0
    1.1473    7.6117    1.2609 H   0  0  0  0  0
    0.1582    9.7421    0.5411 H   0  0  0  0  0
   -0.8628    9.9537   -1.7109 H   0  0  0  0  0
   -0.8738    8.0309   -3.2550 H   0  0  0  0  0
    0.8037    4.9215   -2.7355 H   0  0  0  0  0
   -1.7413    4.4714   -5.5608 H   0  0  0  0  0
   -3.3198    5.6235   -7.0902 H   0  0  0  0  0
   -4.9517    7.2444   -6.1991 H   0  0  0  0  0
   -3.4594    6.5971   -2.2222 H   0  0  0  0  0
   -5.4639    7.8615   -2.6664 H   0  0  0  0  0
   -6.0526    8.1170   -4.2215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
SMR000243071

>  <PubChem CID>
4527216

>  <Formula>
C24H25N3O5S

>  <Molecular Weight>
467.540000

>  <IUPAC Name>
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3-aminophenyl)sulfonylamino]benzoate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(=O)N(C)CC1=CC=CC=C1)OC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC(=C3)N

>  <Isomeric SMILES>
CC(C(=O)N(C)CC1=CC=CC=C1)OC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC(=C3)N

>  <InChI Std. ID>
InChI=1S/C24H25N3O5S/c1-17(23(28)27(2)16-18-9-4-3-5-10-18)32-24(29)21-13-6-7-14-22(21)26-33(30,31)20-12-8-11-19(25)15-20/h3-15,17,26H,16,25H2,1-2H3

>  <InChI Key>
AAJPKRBDZASFOT-UHFFFAOYSA-N

