
 EP4 antagonist, BTG

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.2037    0.6015    1.8675 C   0  0  0  0  0
    1.6423    1.0343    1.6459 C   0  0  0  0  0
    2.2547    1.9664    2.6893 C   0  0  0  0  0
    3.7354    1.6716    2.4953 C   0  0  0  0  0
    3.7470    0.1756    2.2154 C   0  0  0  0  0
    2.4848   -0.1309    1.5924 O   0  0  0  0  0
    4.9315   -0.2251    1.3336 C   0  0  0  0  0
    5.9727   -0.6669    1.7998 O   0  0  0  0  0
    4.7229   -0.0075   -0.0361 N   0  0  0  0  0
    5.8299   -0.2774   -1.2356 S   0  0  0  0  0
    5.2127    0.2052   -2.4531 O   0  0  0  0  0
    7.1158    0.2411   -0.8255 O   0  0  0  0  0
    5.9033   -2.0612   -1.2841 C   0  0  0  0  0
    6.9164   -2.6768   -0.5314 C   0  0  0  0  0
    7.0327   -4.0650   -0.5074 C   0  0  0  0  0
    6.1500   -4.8452   -1.2462 C   0  0  0  0  0
    5.1503   -4.2390   -2.0092 C   0  0  0  0  0
    5.0038   -2.8401   -2.0395 C   0  0  0  0  0
    3.9047   -2.2649   -2.8880 C   0  0  0  0  0
    1.8067    1.6848    4.1299 C   0  0  0  0  0
    2.4691    2.6139    4.9976 O   0  0  0  0  0
    1.9941    2.6047    6.2808 C   0  0  0  0  0
    1.6731    1.4479    6.9840 C   0  0  0  0  0
    1.1800    1.5392    8.2894 C   0  0  0  0  0
    0.9991    2.7802    8.9272 C   0  0  0  0  0
    1.3804    3.9306    8.2140 C   0  0  0  0  0
    1.8798    3.8428    6.9082 C   0  0  0  0  0
    0.4220    2.8403   10.2859 C   0  0  0  0  0
    0.6954    1.7824   11.0897 N   0  0  0  0  0
    0.1442    1.7714   12.3277 C   0  0  0  0  0
   -0.7014    2.7540   12.8208 C   0  0  0  0  0
   -0.9625    3.8394   11.9951 C   0  0  0  0  0
   -0.3974    3.8845   10.7168 C   0  0  0  0  0
   -1.1812    2.5695   14.0840 O   0  0  0  0  0
   -2.3853    3.2605   14.3969 C   0  0  0  0  0
   -0.1277   -0.0397    1.0434 H   0  0  0  0  0
   -0.4662    1.4638    1.9284 H   0  0  0  0  0
    0.0990   -0.0007    2.7766 H   0  0  0  0  0
    1.7137    1.5078    0.6586 H   0  0  0  0  0
    2.0390    3.0161    2.4584 H   0  0  0  0  0
    4.1064    2.2320    1.6271 H   0  0  0  0  0
    4.3704    1.9409    3.3446 H   0  0  0  0  0
    3.8008   -0.4033    3.1443 H   0  0  0  0  0
    3.8090    0.2941   -0.3605 H   0  0  0  0  0
    7.6108   -2.0783    0.0576 H   0  0  0  0  0
    7.8107   -4.5344    0.0892 H   0  0  0  0  0
    6.2395   -5.9285   -1.2314 H   0  0  0  0  0
    4.4783   -4.8745   -2.5839 H   0  0  0  0  0
    4.3228   -1.7529   -3.7598 H   0  0  0  0  0
    3.2804   -1.5809   -2.3055 H   0  0  0  0  0
    3.2399   -3.0494   -3.2665 H   0  0  0  0  0
    2.0598    0.6564    4.4083 H   0  0  0  0  0
    0.7224    1.8282    4.2145 H   0  0  0  0  0
    1.8093    0.4615    6.5543 H   0  0  0  0  0
    0.9275    0.6204    8.8179 H   0  0  0  0  0
    1.3064    4.9149    8.6702 H   0  0  0  0  0
    2.1671    4.7469    6.3776 H   0  0  0  0  0
    0.3979    0.9059   12.9333 H   0  0  0  0  0
   -1.5921    4.6631   12.3125 H   0  0  0  0  0
   -0.6263    4.7214   10.0652 H   0  0  0  0  0
   -2.7280    2.9074   15.3744 H   0  0  0  0  0
   -3.1710    3.0374   13.6663 H   0  0  0  0  0
   -2.2145    4.3387   14.4748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 43  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
EP4 antagonist, BTG

>  <PubChem CID>
73755047

>  <Formula>
C26H28N2O6S

>  <Molecular Weight>
496.578000

>  <IUPAC Name>
4-[[4-(5-methoxypyridin-2-yl)phenoxy]methyl]-5-methyl-N-(2-methylphenyl)sulfonyloxolane-2-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(CC(O1)C(=O)NS(=O)(=O)C2=CC=CC=C2C)COC3=CC=C(C=C3)C4=NC=C(C=C4)OC

>  <Isomeric SMILES>
CC1C(CC(O1)C(=O)NS(=O)(=O)C2=CC=CC=C2C)COC3=CC=C(C=C3)C4=NC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C26H28N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-13,15,18,20,24H,14,16H2,1-3H3,(H,28,29)

>  <InChI Key>
BGXAOTTWXYPIQN-UHFFFAOYSA-N

