
 Taprenepag

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.2891    2.0342   -2.2947 C   0  0  0  0  0
    1.0875    1.6090   -1.2323 C   0  0  0  0  0
    1.6124    0.3089   -1.2078 C   0  0  0  0  0
    1.3089   -0.5512   -2.2733 C   0  0  0  0  0
    0.4991   -0.1340   -3.3373 C   0  0  0  0  0
   -0.0044    1.1657   -3.3471 C   0  0  0  0  0
    0.2546   -1.0966   -4.2796 O   0  0  0  0  0
   -0.5981   -0.7282   -5.3680 C   0  0  0  0  0
   -0.8127   -1.9463   -6.2503 C   0  0  0  0  0
   -1.2838   -1.8997   -7.3772 O   0  0  0  0  0
   -0.4733   -3.1115   -5.6461 O   0  0  0  0  0
    2.3844   -0.1660    0.0006 C   0  0  0  0  0
    3.7962   -0.5457   -0.1819 N   0  0  0  0  0
    4.1045   -1.9293   -0.5796 C   0  0  0  0  0
    3.4786   -2.9867    0.3022 C   0  0  0  0  0
    2.5961   -3.9320   -0.2343 C   0  0  0  0  0
    2.0253   -4.9118    0.5814 C   0  0  0  0  0
    2.3310   -4.9658    1.9493 C   0  0  0  0  0
    3.2131   -4.0228    2.4919 C   0  0  0  0  0
    3.7832   -3.0431    1.6704 C   0  0  0  0  0
    1.7465   -5.9859    2.7524 N   0  0  0  0  0
    1.8963   -6.1983    4.1079 C   0  0  0  0  0
    1.1622   -7.3158    4.4285 C   0  0  0  0  0
    0.5904   -7.7195    3.2154 C   0  0  0  0  0
    0.9251   -6.9210    2.2025 N   0  0  0  0  0
    4.9392    0.6456   -0.5047 S   0  0  0  0  0
    4.4421    1.9060    0.0029 O   0  0  0  0  0
    6.2310    0.1405   -0.0834 O   0  0  0  0  0
    4.9845    0.7527   -2.2620 C   0  0  0  0  0
    5.8325   -0.0826   -2.9683 C   0  0  0  0  0
    5.9453   -0.0588   -4.3179 N   0  0  0  0  0
    5.2125    0.8685   -4.9742 C   0  0  0  0  0
    4.3741    1.7752   -4.3433 C   0  0  0  0  0
    4.2674    1.7233   -2.9562 C   0  0  0  0  0
   -0.1213    3.0418   -2.2924 H   0  0  0  0  0
    1.2864    2.2995   -0.4132 H   0  0  0  0  0
    1.6744   -1.5734   -2.2688 H   0  0  0  0  0
   -0.6406    1.5354   -4.1448 H   0  0  0  0  0
   -0.1205    0.0494   -5.9730 H   0  0  0  0  0
   -1.5825   -0.4209   -4.9986 H   0  0  0  0  0
   -0.1001   -2.9247   -4.7573 H   0  0  0  0  0
    1.8171   -0.9936    0.4414 H   0  0  0  0  0
    2.3496    0.6026    0.7845 H   0  0  0  0  0
    5.1861   -2.1076   -0.5471 H   0  0  0  0  0
    3.8070   -2.0803   -1.6226 H   0  0  0  0  0
    2.3449   -3.9223   -1.2923 H   0  0  0  0  0
    1.3436   -5.6337    0.1336 H   0  0  0  0  0
    3.4874   -4.0243    3.5424 H   0  0  0  0  0
    4.4722   -2.3183    2.1034 H   0  0  0  0  0
    2.5006   -5.5550    4.7279 H   0  0  0  0  0
    1.0567   -7.7726    5.4021 H   0  0  0  0  0
   -0.0606   -8.5632    3.0237 H   0  0  0  0  0
    6.4672   -0.8141   -2.4745 H   0  0  0  0  0
    5.3294    0.8710   -6.0546 H   0  0  0  0  0
    3.8224    2.5103   -4.9188 H   0  0  0  0  0
    3.6361    2.4352   -2.4326 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 33 34  2  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
M  END

>  <Chemical Name>
Taprenepag

>  <PubChem CID>
18376177

>  <Formula>
C24H22N4O5S

>  <Molecular Weight>
478.523000

>  <IUPAC Name>
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)OCC(=O)O)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4

>  <Isomeric SMILES>
C1=CC(=CC(=C1)OCC(=O)O)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)

>  <InChI Key>
MFFBXYNKZHTCEY-UHFFFAOYSA-N

