
 Evatanepag

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.2293   -1.3758   -1.0672 C   0  0  0  0  0
    4.1260   -0.7600   -0.1862 C   0  0  0  0  0
    2.7666   -1.3503   -0.6311 C   0  0  0  0  0
    4.3386   -1.2129    1.2769 C   0  0  0  0  0
    4.1943    0.7721   -0.3240 C   0  0  0  0  0
    3.3335    1.4774   -1.1803 C   0  0  0  0  0
    3.3919    2.8703   -1.2880 C   0  0  0  0  0
    4.3292    3.6062   -0.5557 C   0  0  0  0  0
    5.2240    2.9175    0.2655 C   0  0  0  0  0
    5.1557    1.5232    0.3782 C   0  0  0  0  0
    4.3427    5.1156   -0.6207 C   0  0  0  0  0
    5.4266    5.7202   -1.4356 N   0  0  0  0  0
    5.4927    5.3004   -2.8558 C   0  0  0  0  0
    6.8744    5.2098   -3.4571 C   0  0  0  0  0
    7.7350    4.1497   -3.1363 C   0  0  0  0  0
    9.0032    4.0496   -3.7219 C   0  0  0  0  0
    9.4106    5.0109   -4.6469 C   0  0  0  0  0
    8.5665    6.0744   -4.9684 C   0  0  0  0  0
    7.3073    6.1722   -4.3803 C   0  0  0  0  0
    9.7193    2.9394   -3.3685 O   0  0  0  0  0
   11.1349    3.0343   -3.3969 C   0  0  0  0  0
   11.7171    3.7014   -2.1658 C   0  0  0  0  0
   11.9679    4.8879   -2.0284 O   0  0  0  0  0
   11.9664    2.8318   -1.1626 O   0  0  0  0  0
    5.7757    7.3452   -1.0628 S   0  0  0  0  0
    5.7204    7.4810    0.3805 O   0  0  0  0  0
    6.9530    7.7580   -1.7922 O   0  0  0  0  0
    4.4645    8.3592   -1.6810 C   0  0  0  0  0
    4.6093    9.7237   -1.4782 C   0  0  0  0  0
    3.7083   10.6466   -1.8991 N   0  0  0  0  0
    2.6214   10.1843   -2.5510 C   0  0  0  0  0
    2.3931    8.8408   -2.7999 C   0  0  0  0  0
    3.3327    7.9106   -2.3550 C   0  0  0  0  0
    6.2265   -1.0420   -0.7579 H   0  0  0  0  0
    5.1013   -1.0939   -2.1191 H   0  0  0  0  0
    5.2152   -2.4704   -1.0120 H   0  0  0  0  0
    2.5907   -1.2161   -1.7042 H   0  0  0  0  0
    1.9343   -0.8866   -0.0885 H   0  0  0  0  0
    2.7220   -2.4297   -0.4428 H   0  0  0  0  0
    5.3487   -0.9958    1.6392 H   0  0  0  0  0
    4.1999   -2.2961    1.3792 H   0  0  0  0  0
    3.6267   -0.7218    1.9506 H   0  0  0  0  0
    2.5905    0.9623   -1.7826 H   0  0  0  0  0
    2.6889    3.3722   -1.9487 H   0  0  0  0  0
    5.9719    3.4631    0.8392 H   0  0  0  0  0
    5.8748    1.0359    1.0324 H   0  0  0  0  0
    4.4092    5.4614    0.4177 H   0  0  0  0  0
    3.3679    5.4561   -0.9803 H   0  0  0  0  0
    4.8794    5.9616   -3.4743 H   0  0  0  0  0
    5.0346    4.3151   -2.9898 H   0  0  0  0  0
    7.4167    3.3903   -2.4245 H   0  0  0  0  0
   10.3676    4.9618   -5.1529 H   0  0  0  0  0
    8.8916    6.8302   -5.6789 H   0  0  0  0  0
    6.6735    7.0184   -4.6363 H   0  0  0  0  0
   11.5389    3.5068   -4.2973 H   0  0  0  0  0
   11.5259    2.0100   -3.4320 H   0  0  0  0  0
   12.2978    3.4005   -0.4363 H   0  0  0  0  0
    5.4741   10.1355   -0.9612 H   0  0  0  0  0
    1.9181   10.9443   -2.8800 H   0  0  0  0  0
    1.5015    8.5259   -3.3321 H   0  0  0  0  0
    3.1456    6.8656   -2.5586 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 57  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
Evatanepag

>  <PubChem CID>
9890801

>  <Formula>
C25H28N2O5S

>  <Molecular Weight>
468.568000

>  <IUPAC Name>
2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)

>  <InChI Key>
WOHRHWDYFNWPNG-UHFFFAOYSA-N

