SciTegic07090714132D 12 12 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5972 1.5031 0.0000 S 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.5955 2.7031 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 2 0 6 4 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 6 1 0 11 7 2 0 12 11 1 0 9 12 2 0 M END > 48345 > J. Med. Chem. 41(24)-1998 4800-4818 > COX-2 > 3.6021 $$$$ SciTegic07090714132D 15 16 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 N 0 0 3.8056 -3.8679 0.0000 C 0 0 1.3786 -3.8595 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.8372 -5.2877 0.0000 C 0 0 3.3372 -5.2929 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 4.9460 -3.4943 0.0000 O 0 0 0.2409 -3.4780 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 3 1 0 6 2 1 0 7 4 1 0 8 2 2 0 9 3 2 0 10 7 2 0 11 7 1 0 12 10 1 0 13 10 1 0 14 11 2 0 15 14 1 0 5 6 2 0 13 15 2 0 M END > 30344 > J. Med. Chem. 39(8)-1996 1692-1703 > COX-2 > 4.3010 $$$$ SciTegic07090714132D 16 17 0 0 0 0 999 V2000 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 0.0000 0.7486 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -1.2928 2.6973 0.0000 S 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -3.9067 -3.0027 0.0000 O 0 0 -5.2049 -3.7560 0.0000 C 0 0 -5.2030 -4.9560 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 4 2 0 7 5 1 0 8 1 2 0 9 3 1 0 10 4 1 0 11 7 2 0 12 9 2 0 13 12 1 0 14 7 1 0 15 14 1 0 16 15 1 0 5 6 1 0 13 10 2 0 M END > 85918 > J. Med. Chem. 44(6)-2001 1011-1014 > COX-2 > 5.7696 $$$$ SciTegic07090714132D 18 19 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5972 1.5031 0.0000 S 0 0 1.2990 0.7500 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5951 3.0039 0.0000 C 0 0 3.8933 3.7570 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8933 5.2571 0.0000 C 0 0 5.1925 3.0071 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 6.4915 3.7571 0.0000 C 0 0 5.1924 6.0071 0.0000 C 0 0 6.4914 5.2571 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 5 1 0 5 2 2 0 6 3 2 0 7 4 1 0 8 7 1 0 9 3 1 0 10 2 1 0 11 5 1 0 12 8 2 0 13 8 1 0 14 10 2 0 15 14 1 0 16 13 2 0 17 12 1 0 18 16 1 0 11 15 2 0 17 18 2 0 M END > 48355 > J. Med. Chem. 41(24)-1998 4800-4818 > COX-2 > 3.6021 $$$$ SciTegic07090714132D 18 19 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 O 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5928 -4.2039 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8915 3.7585 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 3.8863 5.2585 0.0000 C 0 0 2.5847 6.0040 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 2 0 7 1 2 0 8 13 1 0 9 3 1 0 10 1 1 0 11 5 1 0 12 4 1 0 13 9 2 0 14 11 2 0 15 11 1 0 16 15 2 0 17 14 1 0 18 16 1 0 12 8 2 0 18 17 2 0 M END > 106887 > J. Med. Chem. 45(23)-2002 5182-5185 > COX-2 > 4.4260 $$$$ SciTegic07090714132D 18 20 0 0 0 0 999 V2000 4.9531 -1.9978 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2010 -3.2956 0.0000 O 0 0 2.7343 -2.9815 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 4.2568 0.5878 0.0000 C 0 0 1.8365 -3.7777 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 1 1 0 5 4 1 0 6 2 1 0 7 3 1 0 8 5 1 0 9 6 1 0 10 6 2 0 11 7 2 0 12 7 1 0 13 10 1 0 14 9 2 0 15 12 2 0 16 11 1 0 17 13 2 0 18 15 1 0 5 2 2 0 18 16 2 0 17 14 1 0 M END > 132534 > J. Med. Chem. 47(20)-2004 4881-4890 > COX-2 > 5.6038 $$$$ SciTegic07090714132D 18 20 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.0825 2.3453 0.0000 O 0 0 6.4199 1.1671 0.0000 N 0 0 4.3957 2.3477 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 1 0 6 1 1 0 7 6 1 0 8 2 2 0 9 3 2 0 10 7 1 0 11 7 2 0 12 5 2 0 13 4 2 0 14 6 1 0 15 16 1 0 16 14 1 0 17 12 1 0 18 13 1 0 5 4 1 0 10 15 1 0 17 18 2 0 M END > 1957 > Bioorg. Med. Chem. Lett. 12(7)-2002 1043-1046 > COX-2 > 5.9172 $$$$ SciTegic07090714132D 18 20 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6187 -1.4919 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2977 3.7689 0.0000 C 0 0 -2.3004 3.7588 0.0000 C 0 0 -3.6251 -2.6919 0.0000 C 0 0 -4.6549 -0.8867 0.0000 C 0 0 -2.3063 5.2587 0.0000 C 0 0 0.2918 5.2689 0.0000 C 0 0 -1.0102 6.0138 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 2 2 0 6 4 2 0 7 2 1 0 8 11 2 0 9 6 1 0 10 3 1 0 11 5 1 0 12 7 1 0 13 7 1 0 14 10 1 0 15 10 1 0 16 13 1 0 17 12 1 0 18 16 1 0 6 5 1 0 8 9 1 0 18 17 1 0 M END > 97824 > Bioorg. Med. Chem. 11(6)-2003 863-868 > COX-2 > 7.2984 $$$$ SciTegic07090714132D 19 20 0 0 0 0 999 V2000 3.8912 5.2578 0.0000 N 0 0 5.1017 6.1219 0.0000 C 0 0 2.6746 6.1134 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 4.6332 7.5469 0.0000 C 0 0 3.1332 7.5416 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 6.2420 5.7483 0.0000 O 0 0 1.5369 5.7319 0.0000 O 0 0 2.5956 -2.7031 0.0000 O 0 0 3.8933 3.7570 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 2.5972 1.5031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 8 2 0 5 4 1 0 6 2 1 0 7 3 1 0 8 14 1 0 9 2 2 0 10 3 2 0 11 5 2 0 12 1 1 0 13 5 1 0 14 16 1 0 15 4 1 0 16 12 1 0 17 8 1 0 18 19 1 0 19 17 2 0 7 6 2 0 15 18 2 0 M END > 30343 > J. Med. Chem. 39(8)-1996 1692-1703 > COX-2 > 3.6021 $$$$ SciTegic07090714132D 19 20 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5972 1.5031 0.0000 S 0 0 2.5951 3.0039 0.0000 C 0 0 3.8912 5.2578 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 3.7570 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 5.1876 6.0124 0.0000 C 0 0 2.5895 6.0034 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5843 7.5034 0.0000 C 0 0 5.1824 7.5124 0.0000 C 0 0 3.8807 8.2579 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 2 0 6 4 1 0 7 6 1 0 8 11 1 0 9 3 1 0 10 2 1 0 11 7 1 0 12 4 1 0 13 8 2 0 14 8 1 0 15 10 2 0 16 15 1 0 17 14 2 0 18 13 1 0 19 17 1 0 12 16 2 0 18 19 2 0 M END > 48356 > J. Med. Chem. 41(24)-1998 4800-4818 > COX-2 > 4.0000 $$$$ SciTegic07090714132D 19 20 0 0 0 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -0.9940 -3.0137 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -4.6688 3.5878 0.0000 O 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 0.0483 -3.6083 0.0000 C 0 0 -2.0299 -3.6195 0.0000 C 0 0 -0.9876 -4.2137 0.0000 C 0 0 -2.5905 3.5979 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 10 2 0 7 3 1 0 8 2 2 0 9 6 1 0 10 3 1 0 11 4 1 0 12 9 1 0 13 12 2 0 14 5 1 0 15 5 1 0 16 7 1 0 17 7 1 0 18 7 1 0 19 12 1 0 11 5 1 0 8 6 1 0 M END > 46315 > J. Med. Chem. 41(18)-1998 3515-3529 > COX-2 > 5.4559 $$$$ SciTegic07090714132D 20 22 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.6486 -1.3517 0.0000 O 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -5.1845 4.9616 0.0000 C 0 0 -7.5498 0.9273 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 6 1 0 8 2 2 0 9 3 2 0 10 4 2 0 11 4 1 0 12 11 2 0 13 10 1 0 14 12 1 0 15 5 2 0 16 7 2 0 17 12 1 0 18 13 1 0 19 15 1 0 20 16 1 0 5 7 1 0 13 14 2 0 19 20 2 0 M END > 1964 > Bioorg. Med. Chem. Lett. 12(7)-2002 1043-1046 > COX-2 > 4.4145 $$$$ SciTegic07090714132D 20 21 0 0 0 0 999 V2000 0.0000 3.0008 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2121 3.8625 0.0000 C 0 0 -1.2149 3.8587 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 -0.7537 5.2860 0.0000 C 0 0 0.7463 5.2884 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3534 3.4793 0.0000 O 0 0 2.3518 3.4868 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 -1.3064 -4.9494 0.0000 O 0 0 2.6024 -2.6977 0.0000 O 0 0 -2.3421 -3.1476 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 1 1 0 5 1 1 0 6 3 2 0 7 16 1 0 8 2 1 0 9 5 1 0 10 4 1 0 11 7 1 0 12 11 1 0 13 3 1 0 14 5 2 0 15 4 2 0 16 13 2 0 17 8 2 0 18 12 2 0 19 8 1 0 20 12 1 0 9 10 2 0 2 7 2 0 M END > 30345 > J. Med. Chem. 39(8)-1996 1692-1703 > COX-2 > 4.5376 $$$$ SciTegic07090714132D 21 23 0 0 0 0 999 V2000 -2.7390 2.9810 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.2067 3.2905 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 -3.9492 0.8772 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -1.6193 3.9804 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 -6.1478 1.8630 0.0000 C 0 0 -0.1524 3.7684 0.0000 C 0 0 -1.9125 5.4395 0.0000 C 0 0 -0.5941 6.1549 0.0000 C 0 0 0.4937 5.1221 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 7 1 0 5 2 1 0 6 3 2 0 7 13 2 0 8 2 1 0 9 4 2 0 10 4 2 0 11 1 1 0 12 14 2 0 13 15 1 0 14 8 1 0 15 8 2 0 16 4 1 0 17 6 1 0 18 11 1 0 19 11 1 0 20 19 1 0 21 18 1 0 5 6 1 0 21 20 1 0 7 12 1 0 M END > 187 > Bioorg. Med. Chem. Lett. 12(1)-2002 65-68 > COX-2 > 4.7447 $$$$ SciTegic07090714132D 21 22 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 6.4931 -3.7570 0.0000 S 0 0 0.0000 -1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 6.4919 -4.9570 0.0000 O 0 0 7.5331 -3.1583 0.0000 O 0 0 0.0000 2.7000 0.0000 O 0 0 2.5972 1.5031 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 7.5317 -4.3582 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 2.5955 2.7031 0.0000 C 0 0 3.6375 0.9049 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 9 1 0 5 1 1 0 6 7 2 0 7 5 1 0 8 1 1 0 9 16 2 0 10 4 2 0 11 4 2 0 12 3 2 0 13 2 1 0 14 8 1 0 15 8 2 0 16 15 1 0 17 14 2 0 18 4 1 0 19 7 1 0 20 13 1 0 21 13 1 0 9 17 1 0 3 6 1 0 M END > 131329 > J. Med. Chem. 47(15)-2004 3874-3886 > COX-2 > 5.1838 $$$$ SciTegic07090714132D 21 23 0 0 0 0 999 V2000 -3.6267 2.9927 0.0000 S 0 0 -2.3155 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 -4.8430 -3.8486 0.0000 S 0 0 -4.6688 3.5878 0.0000 O 0 0 -2.5905 3.5979 0.0000 O 0 0 -2.4160 -3.8564 0.0000 C 0 0 -4.3841 -5.2767 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -2.8841 -5.2815 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 -3.6326 4.1927 0.0000 C 0 0 2 5 1 0 3 8 1 0 4 2 2 0 5 1 1 0 6 4 1 0 7 9 1 0 8 10 2 0 9 4 1 0 10 2 1 0 11 3 1 0 12 7 1 0 13 1 2 0 14 1 2 0 15 7 2 0 16 12 1 0 17 8 1 0 18 17 1 0 19 15 1 0 20 11 2 0 21 1 1 0 3 6 2 0 18 11 1 0 19 16 2 0 M END > 27505 > J. Med. Chem. 38(25)-1995 4897-4905 > COX-2 > 6.0000 $$$$ SciTegic07090714132D 21 23 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 8.6160 -2.5196 0.0000 N 0 0 7.1161 -2.5366 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 6.3513 -1.2462 0.0000 N 0 0 9.3512 -1.2122 0.0000 C 0 0 8.5865 0.0783 0.0000 C 0 0 7.0866 0.0613 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.0825 2.3453 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 6.5280 -3.5826 0.0000 O 0 0 10.5511 -1.1985 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 5 1 0 5 8 1 0 6 2 1 0 7 3 1 0 8 15 1 0 9 10 1 0 10 11 2 0 11 8 1 0 12 1 1 0 13 3 2 0 14 2 2 0 15 12 1 0 16 5 2 0 17 9 2 0 18 7 2 0 19 6 2 0 20 19 1 0 21 18 1 0 7 6 1 0 21 20 2 0 4 9 1 0 M END > 1960 > Bioorg. Med. Chem. Lett. 12(7)-2002 1043-1046 > COX-2 > 6.1871 $$$$ SciTegic07090714132D 21 23 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 4.2449 4.2986 0.0000 S 0 0 3.7889 0.0269 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 3.3606 -2.8684 0.0000 O 0 0 1.3808 3.5211 0.0000 O 0 0 4.7388 1.9224 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 1.3877 -3.5218 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 1 1 0 7 3 1 0 8 7 1 0 9 4 2 0 10 8 1 0 11 2 2 0 12 5 2 0 13 6 2 0 14 7 2 0 15 8 2 0 16 10 1 0 17 15 1 0 18 6 1 0 19 20 2 0 20 9 1 0 21 19 1 0 3 5 1 0 12 19 1 0 16 17 2 0 M END > 124882 > J. Med. Chem. 43(10)-2000 2040-2048 > COX-2 > 7.2757 $$$$ SciTegic07090714132D 21 24 0 0 1 0 999 V2000 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 1 0 0 0 1.7138 -1.2033 0.0000 C 0 0 2 0 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 1.2517 3.8078 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 1.8114 5.1995 0.0000 C 0 0 4.2218 4.2301 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 3.2965 5.4106 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 1 0 3 6 1 1 2 7 1 1 8 4 1 0 9 5 1 0 10 6 1 0 11 6 2 0 12 7 2 0 13 7 1 0 14 9 2 0 15 8 2 0 16 11 1 0 17 12 1 0 18 13 2 0 19 10 2 0 20 16 2 0 21 18 1 0 5 4 2 0 15 14 1 0 20 19 1 0 21 17 2 0 M END > 75359 > J. Med. Chem. 43(24)-2000 4582-4593 > COX-2 > 7.4895 $$$$ SciTegic07090714132D 22 24 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 S 0 0 1.3786 -3.8595 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.5548 3.6021 0.0000 O 0 0 3.3372 -5.2929 0.0000 C 0 0 3.8933 3.7570 0.0000 C 0 0 1.8372 -5.2877 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8933 5.2571 0.0000 C 0 0 5.1925 3.0071 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 6.4915 3.7571 0.0000 C 0 0 5.1924 6.0071 0.0000 C 0 0 6.4914 5.2571 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 5 1 0 5 2 2 0 6 1 1 0 7 6 1 0 8 6 2 0 9 1 2 0 10 3 2 0 11 7 1 0 12 3 1 0 13 8 1 0 14 2 1 0 15 5 1 0 16 12 2 0 17 12 1 0 18 14 2 0 19 18 1 0 20 17 2 0 21 16 1 0 22 20 1 0 13 11 2 0 19 15 2 0 22 21 2 0 M END > 105021 > Eur. J. Med. Chem. 37(2)-2002 147-161 > COX-2 > 5.5800 $$$$ SciTegic07090714132D 22 24 0 0 0 0 999 V2000 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 0.0000 0.7486 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -3.9091 -1.5019 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.9067 -3.0027 0.0000 O 0 0 -5.2049 -3.7560 0.0000 C 0 0 -2.5835 5.2544 0.0000 C 0 0 -3.8880 3.0076 0.0000 C 0 0 -5.2030 -4.9560 0.0000 C 0 0 -3.8807 6.0076 0.0000 C 0 0 -5.1852 3.7608 0.0000 C 0 0 -5.1815 5.2608 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 4 2 0 7 1 2 0 8 5 1 0 9 3 1 0 10 4 1 0 11 8 2 0 12 9 2 0 13 12 1 0 14 7 1 0 15 8 1 0 16 15 1 0 17 14 2 0 18 14 1 0 19 16 1 0 20 17 1 0 21 18 2 0 22 21 1 0 5 6 1 0 10 13 2 0 22 20 2 0 M END > 85913 > J. Med. Chem. 44(6)-2001 1011-1014 > COX-2 > 5.7959 $$$$ SciTegic07090714132D 22 24 0 0 0 0 999 V2000 -3.6267 2.9927 0.0000 S 0 0 -2.3155 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 -3.6187 -1.4919 0.0000 S 0 0 -4.6688 3.5878 0.0000 O 0 0 -2.5905 3.5979 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6365 -5.9928 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -3.6326 4.1927 0.0000 C 0 0 -4.9282 -3.7385 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 2 5 1 0 3 7 1 0 4 2 2 0 5 1 1 0 6 4 1 0 7 8 2 0 8 2 1 0 9 3 1 0 10 4 1 0 11 1 2 0 12 1 2 0 13 7 1 0 14 21 1 0 15 13 1 0 16 9 2 0 17 10 1 0 18 1 1 0 19 17 2 0 20 17 1 0 21 20 2 0 22 19 1 0 3 6 2 0 15 9 1 0 22 14 2 0 M END > 27506 > J. Med. Chem. 38(25)-1995 4897-4905 > COX-2 > 6.0000 $$$$ SciTegic07090714132D 22 24 0 0 0 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 -3.6267 2.9927 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -5.6094 4.9856 0.0000 C 0 0 -6.3505 3.6815 0.0000 C 0 0 -0.9940 -3.0137 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -4.6549 0.8867 0.0000 O 0 0 -2.5905 3.5979 0.0000 C 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 0.0483 -3.6083 0.0000 C 0 0 -2.0299 -3.6195 0.0000 C 0 0 -0.9876 -4.2137 0.0000 C 0 0 2 3 1 0 3 9 2 0 4 1 1 0 5 1 2 0 6 1 1 0 7 2 1 0 8 4 2 0 9 5 1 0 10 7 1 0 11 4 1 0 12 10 1 0 13 10 1 0 14 5 1 0 15 6 1 0 16 2 2 0 17 7 1 0 18 11 1 0 19 11 1 0 20 14 1 0 21 14 1 0 22 14 1 0 15 11 1 0 8 3 1 0 13 12 1 0 M END > 46313 > J. Med. Chem. 41(18)-1998 3515-3529 > COX-2 > 6.0000 $$$$ SciTegic07090714132D 22 25 0 0 0 0 999 V2000 0.6405 0.8968 0.0000 C 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 3.0746 1.1530 0.0000 O 0 0 1.9399 0.1464 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.0551 3.4738 0.0000 C 0 0 3.0464 3.5682 0.0000 O 0 0 -0.6588 -1.3543 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -1.5360 3.2678 0.0000 C 0 0 0.5145 4.8633 0.0000 C 0 0 -1.8925 5.8413 0.0000 C 0 0 -2.8166 7.0239 0.0000 S 0 0 -2.4571 4.4516 0.0000 C 0 0 -0.4067 6.0471 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -4.0050 6.8575 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 3 1 0 8 2 2 0 9 6 1 0 10 5 1 0 11 9 1 0 12 7 2 0 13 7 1 0 14 17 1 0 15 14 1 0 16 12 1 0 17 13 2 0 18 6 2 0 19 9 2 0 20 15 1 0 21 18 1 0 22 21 2 0 4 2 1 0 11 10 1 0 22 19 1 0 14 16 2 0 M END > 103839 > Bioorg. Med. Chem. Lett. 13(10)-2003 1639-1643 > COX-2 > 6.0825 $$$$ SciTegic07090714132D 22 24 0 0 0 0 999 V2000 -1.0028 -1.5132 0.0000 S 0 0 0.2917 -0.7475 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -3.6267 2.9927 0.0000 N 0 0 -5.0779 5.2168 0.0000 N 0 0 -6.2772 3.1068 0.0000 S 0 0 1.7138 -1.2033 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.0517 -2.0860 0.0000 O 0 0 -2.0537 -2.0926 0.0000 O 0 0 -6.5472 5.5187 0.0000 C 0 0 -7.2884 4.2146 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -4.6549 0.8867 0.0000 O 0 0 -0.9991 2.7132 0.0000 O 0 0 -3.3560 -1.3452 0.0000 C 0 0 -8.4809 4.0811 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 3 2 0 6 2 2 0 7 3 1 0 8 9 1 0 9 7 1 0 10 8 2 0 11 8 1 0 12 2 1 0 13 6 1 0 14 1 2 0 15 1 2 0 16 10 1 0 17 11 1 0 18 12 2 0 19 7 2 0 20 5 1 0 21 4 1 0 22 17 1 0 6 5 1 0 13 18 1 0 17 16 2 0 M END > 144847 > J. Med. Chem. 40(6)-1997 980-989 > COX-2 > 6.2924 $$$$ SciTegic07090714132D 22 24 0 0 0 0 999 V2000 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 -0.2489 3.5938 0.0000 O 0 0 -3.6486 1.3517 0.0000 O 0 0 -3.6486 -1.3517 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 7 1 0 5 1 1 0 6 1 1 0 7 6 2 0 8 5 1 0 9 4 2 0 10 5 2 0 11 2 1 0 12 3 1 0 13 8 1 0 14 6 1 0 15 7 1 0 16 13 2 0 17 13 1 0 18 14 2 0 19 18 1 0 20 17 2 0 21 16 1 0 22 20 1 0 3 4 1 0 19 15 2 0 21 22 2 0 M END > 144886 > J. Med. Chem. 40(6)-1997 980-989 > COX-2 > 6.7696 $$$$ SciTegic07090714132D 23 25 0 0 0 0 999 V2000 -1.2964 1.4973 0.0000 S 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -3.9067 -3.0027 0.0000 N 0 0 -0.2414 2.0691 0.0000 O 0 0 -2.3479 2.0756 0.0000 O 0 0 -5.2049 -3.7560 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 -5.2047 -5.2560 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 -3.6486 1.3517 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -6.5036 -6.0062 0.0000 C 0 0 -6.5041 -3.0062 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -7.8028 -5.2564 0.0000 C 0 0 -7.8030 -3.7564 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 7 1 0 5 3 1 0 6 1 1 0 7 6 2 0 8 5 1 0 9 1 2 0 10 1 2 0 11 8 1 0 12 5 2 0 13 11 2 0 14 4 1 0 15 2 1 0 16 7 1 0 17 6 1 0 18 13 1 0 19 11 1 0 20 21 1 0 21 17 2 0 22 23 1 0 23 19 2 0 3 4 2 0 16 20 2 0 18 22 2 0 M END > 26049 > J. Med. Chem. 38(20)-1995 3895-3901 > COX-2 > 3.6615 $$$$ SciTegic07090714132D 23 25 0 0 0 0 999 V2000 -1.3039 3.7494 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.3421 3.1476 0.0000 O 0 0 -1.3070 5.2502 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 2 4 1 0 3 1 1 0 4 5 1 0 5 6 2 0 6 3 1 0 7 1 2 0 8 1 1 0 9 2 2 0 10 2 1 0 11 12 1 0 12 13 2 0 13 6 1 0 14 8 2 0 15 8 1 0 16 10 2 0 17 10 1 0 18 17 2 0 19 14 1 0 20 15 2 0 21 16 1 0 22 18 1 0 23 20 1 0 23 19 2 0 4 11 2 0 22 21 2 0 M END > 105024 > Eur. J. Med. Chem. 37(2)-2002 147-161 > COX-2 > 5.7447 $$$$ SciTegic07090714132D 23 25 0 0 0 0 999 V2000 -2.7390 2.9810 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -1.6216 3.9790 0.0000 O 0 0 -3.9492 0.8772 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 -1.9268 5.4485 0.0000 C 0 0 -0.8095 6.4494 0.0000 C 0 0 -3.3522 5.9158 0.0000 C 0 0 -3.6602 7.3839 0.0000 C 0 0 -1.1175 7.9174 0.0000 C 0 0 -2.5429 8.3847 0.0000 C 0 0 2 7 1 0 3 1 2 0 4 1 1 0 5 1 1 0 6 3 1 0 7 14 1 0 8 3 1 0 9 2 2 0 10 2 2 0 11 4 1 0 12 4 2 0 13 15 1 0 14 16 2 0 15 8 2 0 16 8 1 0 17 2 1 0 18 5 1 0 19 18 2 0 20 18 1 0 21 20 2 0 22 19 1 0 23 21 1 0 6 11 1 0 7 13 2 0 22 23 2 0 M END > 51238 > J. Med. Chem. 42(7)-1999 1274-1281 > COX-2 > 6.0088 $$$$ SciTegic07090714132D 23 25 0 0 0 0 999 V2000 -1.2964 1.4973 0.0000 S 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -5.2049 -3.7560 0.0000 C 0 0 -3.9067 -3.0027 0.0000 N 0 0 -5.3425 -5.2369 0.0000 N 0 0 -6.5563 -3.1351 0.0000 S 0 0 -0.2414 2.0691 0.0000 O 0 0 -2.3479 2.0756 0.0000 O 0 0 -6.8097 -5.5489 0.0000 C 0 0 -7.5599 -4.2500 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 -1.2928 -2.6973 0.0000 O 0 0 -3.6486 1.3517 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -7.2976 -6.6452 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 7 1 0 5 3 1 0 6 1 1 0 7 6 1 0 8 9 1 0 9 5 1 0 10 8 2 0 11 8 1 0 12 1 2 0 13 1 2 0 14 10 1 0 15 11 1 0 16 5 2 0 17 4 1 0 18 2 1 0 19 7 2 0 20 6 2 0 21 14 1 0 22 23 2 0 23 20 1 0 3 4 2 0 19 22 1 0 15 14 2 0 M END > 144779 > J. Med. Chem. 40(6)-1997 980-989 > COX-2 > 6.0809 $$$$ SciTegic07090714132D 23 25 0 0 0 0 999 V2000 3.1484 -0.7186 0.0000 C 0 0 4.2056 0.3328 0.0000 C 0 0 3.7923 -2.0588 0.0000 N 0 0 3.6756 6.3038 0.0000 S 0 0 5.5324 -0.3670 0.0000 O 0 0 5.2769 -1.8450 0.0000 C 0 0 3.7796 4.8066 0.0000 C 0 0 3.9833 1.8170 0.0000 C 0 0 4.6703 6.9751 0.0000 O 0 0 2.5971 6.8300 0.0000 O 0 0 1.6852 -0.3846 0.0000 C 0 0 2.5357 3.9684 0.0000 C 0 0 5.1276 4.1485 0.0000 C 0 0 2.6397 2.4720 0.0000 C 0 0 5.2315 2.6521 0.0000 C 0 0 3.5918 7.5009 0.0000 C 0 0 6.1135 -2.7054 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 7 1 0 5 2 1 0 6 3 2 0 7 13 2 0 8 2 1 0 9 4 2 0 10 4 2 0 11 1 1 0 12 14 2 0 13 15 1 0 14 8 1 0 15 8 2 0 16 4 1 0 17 6 1 0 18 11 1 0 19 11 1 0 20 18 1 0 21 19 1 0 22 20 1 0 23 21 1 0 5 6 1 0 22 23 1 0 12 7 1 0 M END > 189 > Bioorg. Med. Chem. Lett. 12(1)-2002 65-68 > COX-2 > 6.5528 $$$$ SciTegic07090714132D 23 25 0 0 0 0 999 V2000 6.4931 -3.7570 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 6.4920 -4.9570 0.0000 O 0 0 7.5331 -3.1583 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 7.5317 -4.3581 0.0000 N 0 0 3.8943 -3.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 6.2328 3.6062 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2 7 1 0 3 2 1 0 4 1 1 0 5 1 2 0 6 1 2 0 7 13 2 0 8 3 1 0 9 1 1 0 10 4 1 0 11 4 2 0 12 10 2 0 13 11 1 0 14 8 2 0 15 8 1 0 16 17 1 0 17 15 2 0 18 14 1 0 19 16 1 0 20 2 2 0 21 3 2 0 22 23 2 0 23 20 1 0 12 7 1 0 22 21 1 0 18 16 2 0 M END > 30606 > J. Med. Chem. 39(9)-1996 1846-1856 > COX-2 > 7.2147 $$$$ SciTegic07090714132D 24 26 0 0 0 0 999 V2000 -2.5987 1.5004 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 -2.7390 2.9810 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.6216 3.9790 0.0000 C 0 0 -1.9268 5.4485 0.0000 N 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.8074 6.4483 0.0000 O 0 0 3.6377 -2.1009 0.0000 C 0 0 -1.1126 7.9177 0.0000 C 0 0 0.0047 8.9186 0.0000 C 0 0 -2.5380 8.3851 0.0000 C 0 0 -2.8460 9.8531 0.0000 C 0 0 -0.3033 10.3866 0.0000 C 0 0 -1.7286 10.8539 0.0000 C 0 0 2 6 1 0 3 1 1 0 4 1 1 0 5 3 2 0 6 14 1 0 7 1 1 0 8 3 1 0 9 8 2 0 10 2 2 0 11 2 2 0 12 4 2 0 13 15 1 0 14 16 2 0 15 7 2 0 16 7 1 0 17 9 1 0 18 2 1 0 19 17 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 20 1 0 24 22 1 0 5 12 1 0 6 13 2 0 24 23 2 0 M END > 121693 > Eur. J. Med. Chem. 38(2)-2003 157-168 > COX-2 > 4.3665 $$$$ SciTegic07090714132D 24 26 0 0 0 0 999 V2000 -9.0673 7.5350 0.0000 S 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.8834 4.5107 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -7.7710 6.7787 0.0000 C 0 0 -9.0627 8.7350 0.0000 O 0 0 -10.1091 6.9393 0.0000 O 0 0 -0.2489 3.5938 0.0000 O 0 0 -5.1797 5.2670 0.0000 C 0 0 -6.4686 7.5228 0.0000 C 0 0 -7.7778 5.2787 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -10.1041 8.1392 0.0000 C 0 0 -5.1729 6.7670 0.0000 C 0 0 -6.4821 4.5229 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 3 3 0 3 11 1 0 4 5 1 0 5 2 1 0 6 4 1 0 7 1 1 0 8 1 2 0 9 1 2 0 10 5 2 0 11 17 1 0 12 7 2 0 13 7 1 0 14 6 1 0 15 1 1 0 16 12 1 0 17 13 2 0 18 4 2 0 19 6 2 0 20 18 1 0 21 20 2 0 22 14 2 0 23 19 1 0 24 23 2 0 16 11 2 0 21 14 1 0 24 22 1 0 M END > 168169 > J. Med. Chem. 49(5)-2006 1668-1683 > COX-2 > 5.5850 $$$$ SciTegic07090714132D 24 26 0 0 0 0 999 V2000 -2.7390 2.9810 0.0000 C 0 0 -1.6196 3.9767 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 -2.5987 1.5004 0.0000 C 0 0 -0.4981 4.9741 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -3.9492 0.8772 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 3.6384 -0.9011 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.6233 5.9715 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 2.0471 5.4993 0.0000 C 0 0 0.3205 7.4406 0.0000 C 0 0 1.4413 8.4375 0.0000 C 0 0 3.1679 6.4962 0.0000 C 0 0 2.8650 7.9653 0.0000 C 0 0 2 1 1 0 3 8 1 0 4 1 2 0 5 2 3 0 6 1 1 0 7 4 1 0 8 14 1 0 9 4 1 0 10 3 2 0 11 3 2 0 12 6 1 0 13 6 2 0 14 17 2 0 15 16 1 0 16 9 2 0 17 9 1 0 18 5 1 0 19 3 1 0 20 18 1 0 21 18 2 0 22 21 1 0 23 20 2 0 24 22 2 0 7 12 1 0 8 15 2 0 23 24 1 0 M END > 51241 > J. Med. Chem. 42(7)-1999 1274-1281 > COX-2 > 6.1938 $$$$ SciTegic07090714132D 24 26 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -3.6267 2.9927 0.0000 S 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 -4.6688 3.5878 0.0000 O 0 0 -2.5905 3.5979 0.0000 O 0 0 2.0907 -2.3426 0.0000 O 0 0 3.6113 3.0471 0.0000 C 0 0 1.0885 3.6681 0.0000 C 0 0 -3.6326 4.1927 0.0000 C 0 0 2.8877 5.5424 0.0000 C 0 0 -3.6187 -1.4919 0.0000 O 0 0 3.9698 4.5036 0.0000 C 0 0 1.4470 5.1246 0.0000 C 0 0 3.1745 6.7076 0.0000 Cl 0 0 -3.6251 -2.6919 0.0000 C 0 0 2 1 1 0 3 9 1 0 4 1 2 0 5 2 2 0 6 4 1 0 7 8 2 0 8 1 1 0 9 7 1 0 10 4 1 0 11 7 1 0 12 2 1 0 13 3 2 0 14 3 2 0 15 6 2 0 16 12 2 0 17 12 1 0 18 3 1 0 19 22 1 0 20 11 1 0 21 16 1 0 22 17 2 0 23 19 1 0 24 20 1 0 6 5 1 0 11 10 2 0 19 21 2 0 M END > 105161 > Eur. J. Med. Chem. 37(6)-2002 461-468 > COX-2 > 6.4318 $$$$ SciTegic07090714132D 24 26 0 0 0 0 999 V2000 2.5987 -1.5004 0.0000 C 0 0 -2.5973 1.5031 0.0000 S 0 0 3.9511 -0.8815 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 5.6819 1.0556 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 4.2568 0.5852 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 5.9880 2.5249 0.0000 O 0 0 2.7343 -2.9815 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 -3.6375 0.9049 0.0000 C 0 0 7.7193 4.4647 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 7.4132 2.9954 0.0000 C 0 0 9.1431 4.9369 0.0000 C 0 0 6.5985 5.4617 0.0000 C 0 0 6.9015 6.9307 0.0000 C 0 0 9.4460 6.4060 0.0000 C 0 0 8.3252 7.4029 0.0000 C 0 0 2 5 1 0 3 1 2 0 4 1 1 0 5 12 2 0 6 8 2 0 7 2 2 0 8 3 1 0 9 4 1 0 10 4 2 0 11 9 2 0 12 10 1 0 13 6 1 0 14 1 1 0 15 3 1 0 16 2 1 0 17 19 1 0 18 14 1 0 19 13 1 0 20 17 2 0 21 17 1 0 22 21 2 0 23 20 1 0 24 22 1 0 18 15 1 0 5 11 1 0 23 24 2 0 M END > 121488 > Eur. J. Med. Chem. 37(7)-2002 585-594 > COX-2 > 7.0000 $$$$ SciTegic07090714132D 24 26 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1783 2.6281 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -3.6217 1.4865 0.0000 N 0 0 -3.5736 -7.5284 0.0000 N 0 0 -2.2878 -5.2708 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 1.3768 3.5212 0.0000 C 0 0 3.3524 2.8760 0.0000 C 0 0 2.5508 3.7688 0.0000 C 0 0 -4.6560 0.8780 0.0000 C 0 0 -3.6319 2.6865 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 8 1 0 6 1 1 0 7 3 1 0 8 6 2 0 9 6 1 0 10 3 1 0 11 8 1 0 12 4 1 0 13 16 1 0 14 15 1 0 15 11 1 0 16 14 2 0 17 10 1 0 18 10 1 0 19 10 1 0 20 12 1 0 21 12 1 0 22 24 1 0 23 14 1 0 24 23 2 0 9 7 2 0 4 5 2 0 22 13 2 0 M END > 97821 > Bioorg. Med. Chem. 11(6)-2003 863-868 > COX-2 > 7.0545 $$$$ SciTegic07090714132D 24 27 0 0 0 0 999 V2000 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 7.8097 2.7929 0.0000 S 0 0 3.6284 1.1358 0.0000 C 0 0 6.4140 2.2411 0.0000 C 0 0 7.9863 3.9799 0.0000 O 0 0 8.7495 2.0468 0.0000 O 0 0 1.0015 3.0929 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 5.2389 3.1734 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 8.9258 3.2336 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.2217 3.9519 0.0000 C 0 0 2.3660 3.7203 0.0000 C 0 0 2.4998 5.2144 0.0000 C 0 0 -0.0880 5.4460 0.0000 C 0 0 1.2727 6.0772 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 2 0 5 2 2 0 6 8 1 0 7 1 1 0 8 14 1 0 9 6 2 0 10 6 2 0 11 2 1 0 12 7 2 0 13 7 1 0 14 13 2 0 15 12 1 0 16 3 1 0 17 6 1 0 18 5 1 0 19 16 1 0 20 11 2 0 21 11 1 0 22 21 2 0 23 20 1 0 24 22 1 0 5 3 1 0 8 15 2 0 18 19 1 0 24 23 2 0 M END > 121629 > Eur. J. Med. Chem. 37(12)-2002 953-959 > COX-2 > 7.5229 $$$$ SciTegic07090714132D 24 27 0 0 0 0 999 V2000 -6.5166 -4.9199 0.0000 S 0 0 -3.6168 1.4950 0.0000 C 0 0 -4.9669 0.8708 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -6.1008 -3.4778 0.0000 C 0 0 -5.2668 -0.5997 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -7.6812 -5.2093 0.0000 O 0 0 -5.6840 -5.7841 0.0000 O 0 0 1.7138 1.2033 0.0000 O 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -7.1413 -2.3973 0.0000 C 0 0 -4.6449 -3.1170 0.0000 C 0 0 -6.7258 -0.9560 0.0000 C 0 0 -4.2294 -1.6757 0.0000 C 0 0 -6.8485 -6.0731 0.0000 C 0 0 -3.7582 2.9755 0.0000 C 0 0 -5.9732 1.9832 0.0000 C 0 0 -5.2262 3.2840 0.0000 C 0 0 2 3 2 0 3 8 1 0 4 2 1 0 5 6 2 0 6 4 1 0 7 1 1 0 8 20 2 0 9 16 2 0 10 1 2 0 11 1 2 0 12 5 1 0 13 9 1 0 14 12 1 0 15 4 2 0 16 15 1 0 17 7 1 0 18 7 2 0 19 17 2 0 20 18 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 23 1 0 19 8 1 0 24 22 1 0 9 5 1 0 14 13 1 0 M END > 27004 > J. Med. Chem. 38(22)-1995 4570-4578 > COX-2 > 7.6778 $$$$ SciTegic07090714132D 24 27 0 0 0 0 999 V2000 -5.0282 -5.8593 0.0000 S 0 0 2 0 0 0 0.5715 -3.7145 0.0000 C 0 0 1.6429 -4.5002 0.0000 C 0 0 2.3037 -2.4466 0.0000 C 0 0 2 0 0 0 2.7144 -3.7145 0.0000 C 0 0 0.9643 -2.4466 0.0000 C 0 0 -3.6349 -5.3016 0.0000 C 0 0 -0.8537 -4.1848 0.0000 C 0 0 1.6429 -6.0010 0.0000 C 0 0 3.8573 -1.5715 0.0000 C 0 0 2.3037 -0.6786 0.0000 C 0 0 -5.1998 -7.0470 0.0000 O 0 0 -5.9712 -5.1172 0.0000 O 0 0 -6.1425 -6.3048 0.0000 N 0 0 -2.4558 -6.2288 0.0000 C 0 0 -3.4214 -3.8168 0.0000 C 0 0 -1.0633 -5.6713 0.0000 C 0 0 -2.0288 -3.2594 0.0000 C 0 0 2.8826 -6.8371 0.0000 C 0 0 0.2910 -6.6540 0.0000 C 0 0 1.4282 -8.9899 0.0000 C 0 0 2.7769 -8.3333 0.0000 C 0 0 0.1853 -8.1503 0.0000 C 0 0 1.3437 -10.1869 0.0000 F 0 0 2 8 1 0 3 2 2 0 4 6 1 6 5 3 1 0 6 2 1 0 7 1 1 0 8 18 1 0 9 3 1 0 10 4 1 0 11 4 1 0 12 1 2 0 13 1 2 0 1 14 1 1 15 7 2 0 16 7 1 0 17 15 1 0 18 16 2 0 19 9 1 0 20 9 2 0 21 23 2 0 22 19 2 0 23 20 1 0 24 21 1 0 8 17 2 0 5 4 1 0 10 11 1 0 21 22 1 0 M END > 61958 > Quant. Struct.-Act. Relat. 19(2)-2000 127-134 > COX-2 > 8.5000 $$$$ SciTegic07090714132D 25 27 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 4.0244 4.0756 0.0000 O 0 0 4.1295 -4.3524 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 3.7889 0.0269 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 6.1201 -2.1080 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 -3.6187 1.4919 0.0000 O 0 0 -3.6251 2.6919 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 4 2 0 6 1 1 0 7 3 1 0 8 4 1 0 9 6 1 0 10 7 1 0 11 5 1 0 12 6 2 0 13 10 2 0 14 9 2 0 15 9 1 0 16 2 1 0 17 18 1 0 18 8 2 0 19 21 1 0 20 10 1 0 21 15 2 0 22 14 1 0 23 19 1 0 24 17 1 0 25 24 1 0 5 3 1 0 22 19 2 0 17 11 2 0 M END > 26045 > J. Med. Chem. 38(20)-1995 3895-3901 > COX-2 > 3.7447 $$$$ SciTegic07090714132D 25 27 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -3.9307 -9.7406 0.0000 C 0 0 -5.2341 -10.4847 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -3.9225 -8.2398 0.0000 C 0 0 -2.8946 -10.3460 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -5.2446 -11.9847 0.0000 C 0 0 -6.5281 -9.7257 0.0000 C 0 0 -2.6191 -7.4957 0.0000 O 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -7.8426 -11.9667 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -7.8322 -10.4667 0.0000 C 0 0 -6.5488 -12.7257 0.0000 C 0 0 -8.8860 -12.5595 0.0000 F 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 1 2 0 5 6 2 0 6 4 1 0 7 10 1 0 8 7 1 0 9 3 2 0 10 15 1 0 11 7 2 0 12 16 1 0 13 8 2 0 14 8 1 0 15 19 1 0 16 4 1 0 17 12 2 0 18 20 1 0 19 17 1 0 20 14 2 0 21 13 1 0 22 18 1 0 23 24 2 0 24 12 1 0 25 23 1 0 3 5 1 0 25 19 2 0 18 21 2 0 M END > 105140 > Eur. J. Med. Chem. 37(4)-2002 339-347 > COX-2 > 4.2757 $$$$ SciTegic07090714132D 25 27 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 6.4931 3.7571 0.0000 S 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 6.4919 4.9571 0.0000 O 0 0 7.5331 3.1584 0.0000 O 0 0 0.0000 -2.7000 0.0000 O 0 0 5.1969 1.5046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 3.8990 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 7.5316 4.3582 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 2 1 2 0 3 8 1 0 4 1 1 0 5 2 1 0 6 4 1 0 7 6 2 0 8 15 2 0 9 2 1 0 10 1 1 0 11 3 2 0 12 3 2 0 13 4 2 0 14 16 2 0 15 17 1 0 16 9 1 0 17 9 2 0 18 3 1 0 19 10 1 0 20 7 1 0 21 19 2 0 22 19 1 0 23 22 2 0 24 21 1 0 25 23 1 0 7 5 1 0 8 14 1 0 25 24 2 0 M END > 131331 > J. Med. Chem. 47(15)-2004 3874-3886 > COX-2 > 5.1938 $$$$ SciTegic07090714132D 25 27 0 0 0 0 999 V2000 1.2947 -3.7520 0.0000 C 0 0 2.5977 -1.5021 0.0000 C 0 0 3.8983 -0.7531 0.0000 C 0 0 1.1523 -5.2324 0.0000 N 0 0 2.5952 -3.0030 0.0000 N 0 0 -2.5973 1.5031 0.0000 S 0 0 -0.0548 -3.1268 0.0000 S 0 0 3.9008 0.7478 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -0.3159 -5.5398 0.0000 C 0 0 4.9367 -1.3545 0.0000 O 0 0 -1.0619 -4.2384 0.0000 C 0 0 -2.5956 2.7031 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1995 1.4983 0.0000 C 0 0 2.6014 1.4974 0.0000 C 0 0 3.8996 3.7479 0.0000 C 0 0 5.1989 2.9983 0.0000 C 0 0 2.6009 2.9974 0.0000 C 0 0 3.8992 4.9479 0.0000 F 0 0 -3.6375 0.9049 0.0000 C 0 0 2 5 1 0 3 2 1 0 4 1 2 0 5 1 1 0 6 10 1 0 7 1 1 0 8 3 1 0 9 2 1 0 10 16 1 0 11 4 1 0 12 3 2 0 13 7 1 0 14 6 2 0 15 17 1 0 16 18 2 0 17 9 2 0 18 9 1 0 19 8 1 0 20 8 2 0 21 23 2 0 22 19 2 0 23 20 1 0 24 21 1 0 25 6 1 0 11 13 2 0 15 10 2 0 21 22 1 0 M END > 138490 > Bioorg. Med. Chem. Lett. 14(2)-2004 445-448 > COX-2 > 5.6778 $$$$ SciTegic07090714132D 25 27 0 0 0 0 999 V2000 -6.2216 1.4644 0.0000 S 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 -0.9940 -3.0137 0.0000 C 0 0 -8.8215 1.4422 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -6.2318 2.6643 0.0000 O 0 0 -5.1876 2.0734 0.0000 O 0 0 -7.5151 0.7033 0.0000 C 0 0 -10.2420 1.3869 0.0000 C 0 0 -9.5007 2.6910 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 0.0483 -3.6083 0.0000 C 0 0 -2.0299 -3.6195 0.0000 C 0 0 -0.9876 -4.2137 0.0000 C 0 0 2 4 1 0 3 8 1 0 4 9 2 0 5 2 1 0 6 1 1 0 7 10 1 0 8 7 2 0 9 7 1 0 10 6 1 0 11 3 1 0 12 4 1 0 13 17 1 0 14 11 1 0 15 1 2 0 16 1 2 0 17 1 1 0 18 13 1 0 19 13 1 0 20 10 2 0 21 11 1 0 22 11 1 0 23 12 1 0 24 12 1 0 25 12 1 0 18 19 1 0 2 3 2 0 5 14 1 0 M END > 42957 > J. Med. Chem. 41(7)-1998 1112-1123 > COX-2 > 5.6990 $$$$ SciTegic07090714132D 25 28 0 0 0 0 999 V2000 -2.7404 1.2145 0.0000 N 0 0 -3.5656 0.0000 0.0000 C 0 0 -1.2923 0.7474 0.0000 C 0 0 -3.2371 2.6277 0.0000 S 0 0 1.3235 0.7785 0.0000 C 0 0 2.7715 1.2145 0.0000 C 0 0 -1.2923 -0.7474 0.0000 C 0 0 -2.7404 -1.1989 0.0000 O 0 0 1.3235 -0.7629 0.0000 C 0 0 3.5967 0.0000 0.0000 C 0 0 2.7715 -1.2301 0.0000 C 0 0 0.0000 1.4947 0.0000 C 0 0 0.0000 -1.5103 0.0000 C 0 0 3.2731 2.6289 0.0000 C 0 0 -4.4163 2.8497 0.0000 O 0 0 -2.4555 3.5382 0.0000 O 0 0 -4.7656 -0.0036 0.0000 O 0 0 3.1648 -2.3638 0.0000 O 0 0 4.7170 3.0154 0.0000 C 0 0 2.2073 3.6870 0.0000 C 0 0 -3.6346 3.7599 0.0000 C 0 0 4.0438 5.5247 0.0000 C 0 0 2.5950 5.1360 0.0000 C 0 0 5.1048 4.4644 0.0000 C 0 0 4.3540 6.6840 0.0000 Cl 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 12 1 0 6 5 1 0 7 3 1 0 8 2 1 0 9 5 2 0 10 6 2 0 11 9 1 0 12 3 2 0 13 7 2 0 14 6 1 0 15 4 2 0 16 4 2 0 17 2 2 0 18 11 2 0 19 14 1 0 20 14 2 0 21 4 1 0 22 23 2 0 23 20 1 0 24 19 2 0 25 22 1 0 8 7 1 0 9 13 1 0 11 10 1 0 22 24 1 0 M END > 105160 > Eur. J. Med. Chem. 37(6)-2002 461-468 > COX-2 > 6.0177 $$$$ SciTegic07090714132D 25 28 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 3.9083 7.0632 0.0000 S 0 0 5.0305 1.1747 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 4.8568 -1.2462 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 6.4203 0.6103 0.0000 C 0 0 4.1609 5.5838 0.0000 C 0 0 4.6611 2.6292 0.0000 C 0 0 4.8313 7.8301 0.0000 O 0 0 2.7828 7.4794 0.0000 O 0 0 6.3129 -0.8859 0.0000 C 0 0 4.3969 -2.3545 0.0000 O 0 0 3.0066 4.6259 0.0000 C 0 0 5.5676 5.0630 0.0000 C 0 0 3.2590 3.1473 0.0000 C 0 0 5.8200 3.5844 0.0000 C 0 0 3.7059 8.2460 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 11 1 0 4 2 2 0 5 1 1 0 6 1 2 0 7 2 1 0 8 5 1 0 9 6 1 0 10 4 1 0 11 18 2 0 12 4 1 0 13 3 2 0 14 3 2 0 15 7 1 0 16 7 2 0 17 19 2 0 18 20 1 0 19 12 1 0 20 12 2 0 21 3 1 0 22 8 1 0 23 9 1 0 24 23 2 0 25 22 2 0 9 8 2 0 10 15 1 0 25 24 1 0 17 11 1 0 M END > 51229 > J. Med. Chem. 42(7)-1999 1274-1281 > COX-2 > 7.0969 $$$$ SciTegic07090714132D 25 28 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 3.8565 6.8030 0.0000 S 0 0 1.7138 -1.2033 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.2964 5.4106 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 5.0444 6.9727 0.0000 O 0 0 3.1159 7.7472 0.0000 O 0 0 4.0896 0.0290 0.0000 C 0 0 4.3037 7.9166 0.0000 N 0 0 1.8114 5.1995 0.0000 C 0 0 4.2218 4.2301 0.0000 C 0 0 1.2517 3.8078 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 2 7 1 0 3 1 1 0 4 1 2 0 5 4 1 0 6 3 1 0 7 14 2 0 8 4 1 0 9 2 2 0 10 2 2 0 11 1 1 0 12 2 1 0 13 15 2 0 14 16 1 0 15 8 1 0 16 8 2 0 17 5 2 0 18 6 2 0 19 11 2 0 20 11 1 0 21 17 1 0 22 18 1 0 23 20 2 0 24 19 1 0 25 23 1 0 6 5 1 0 25 24 2 0 7 13 1 0 22 21 2 0 M END > 82039 > Bioorg. Med. Chem. 11(24)-2003 5539-5544 > COX-2 > 8.5935 $$$$ SciTegic07090714132D 26 29 0 0 0 0 999 V2000 -1.2919 2.9980 0.0000 N 0 0 -8.3005 2.3353 0.0000 S 0 0 -2.5034 3.8610 0.0000 C 0 0 -0.0764 3.8550 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.0364 5.2864 0.0000 C 0 0 -0.5364 5.2827 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -6.8421 2.6893 0.0000 C 0 0 -3.9291 3.3923 0.0000 C 0 0 -9.1293 3.2031 0.0000 O 0 0 -8.6381 1.1837 0.0000 O 0 0 1.0618 3.4747 0.0000 O 0 0 -9.4665 2.0516 0.0000 N 0 0 -5.8068 1.6039 0.0000 C 0 0 -6.4197 4.1286 0.0000 C 0 0 -4.3491 1.9577 0.0000 C 0 0 -4.9620 4.4825 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 9 1 0 3 1 1 0 4 1 1 0 5 1 1 0 6 3 2 0 7 4 1 0 8 5 2 0 9 16 2 0 10 3 1 0 11 2 2 0 12 2 2 0 13 4 2 0 14 2 1 0 15 17 2 0 16 18 1 0 17 10 1 0 18 10 2 0 19 8 1 0 20 5 1 0 21 8 1 0 22 20 2 0 23 22 1 0 24 19 1 0 25 21 2 0 26 25 1 0 6 7 1 0 19 23 2 0 9 15 1 0 26 24 2 0 M END > 56185 > J. Med. Chem. 43(2)-2000 214-223 > COX-2 > 5.3279 $$$$ SciTegic07090714132D 26 28 0 0 0 0 999 V2000 2.5977 -1.5021 0.0000 C 0 0 2.5952 -3.0030 0.0000 C 0 0 -2.5973 1.5031 0.0000 S 0 0 3.8983 -0.7531 0.0000 N 0 0 1.2947 -3.7520 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 3.6337 -3.6044 0.0000 O 0 0 -2.5956 2.7031 0.0000 O 0 0 5.1989 2.9983 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2900 -5.2521 0.0000 C 0 0 -0.0021 -2.9981 0.0000 C 0 0 3.9008 0.7478 0.0000 C 0 0 -1.3080 -5.2441 0.0000 C 0 0 -0.0113 -5.9981 0.0000 C 0 0 -1.3035 -3.7441 0.0000 C 0 0 -2.3491 -5.8409 0.0000 F 0 0 -3.6375 0.9049 0.0000 C 0 0 5.1995 1.4983 0.0000 C 0 0 3.8996 3.7479 0.0000 C 0 0 2.6014 1.4974 0.0000 C 0 0 2.6009 2.9974 0.0000 C 0 0 2 1 1 0 3 7 1 0 4 1 1 0 5 2 1 0 6 1 1 0 7 12 1 0 8 2 2 0 9 3 2 0 10 23 2 0 11 13 1 0 12 14 2 0 13 6 2 0 14 6 1 0 15 5 2 0 16 5 1 0 17 4 1 0 18 20 1 0 19 15 1 0 20 16 2 0 21 18 1 0 22 3 1 0 23 17 1 0 24 26 2 0 25 17 2 0 26 25 1 0 11 7 2 0 19 18 2 0 10 24 1 0 M END > 138496 > Bioorg. Med. Chem. Lett. 14(2)-2004 445-448 > COX-2 > 6.3010 $$$$ SciTegic07090714132D 26 29 0 0 0 0 999 V2000 -7.5198 3.7368 0.0000 S 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -6.2184 2.9893 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -8.5581 3.1351 0.0000 O 0 0 -7.5221 4.9368 0.0000 O 0 0 1.7138 1.2033 0.0000 O 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -4.9210 3.7422 0.0000 C 0 0 -4.9143 0.7422 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -8.5601 4.3349 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -7.2590 -3.5870 0.0000 F 0 0 2 9 1 0 3 2 1 0 4 2 2 0 5 3 2 0 6 7 2 0 7 4 1 0 8 1 1 0 9 19 2 0 10 3 1 0 11 1 2 0 12 1 2 0 13 7 1 0 14 6 1 0 15 13 1 0 16 8 1 0 17 8 2 0 18 16 2 0 19 17 1 0 20 10 2 0 21 10 1 0 22 1 1 0 23 25 1 0 24 20 1 0 25 21 2 0 26 23 1 0 18 9 1 0 6 5 1 0 15 14 1 0 24 23 2 0 M END > 30616 > J. Med. Chem. 39(9)-1996 1846-1856 > COX-2 > 7.0809 $$$$ SciTegic07090714132D 26 29 0 0 0 0 999 V2000 -7.5198 -3.7368 0.0000 S 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -8.5581 -3.1351 0.0000 O 0 0 -7.5221 -4.9368 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 1.7138 1.2033 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -8.5601 -4.3349 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -4.9282 3.7385 0.0000 C 0 0 -2.3301 3.7470 0.0000 C 0 0 -2.3350 5.2470 0.0000 C 0 0 -4.9331 5.2385 0.0000 C 0 0 -3.6365 5.9928 0.0000 C 0 0 2 3 2 0 3 11 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 1 1 0 8 2 1 0 9 1 2 0 10 1 2 0 11 20 1 0 12 5 1 0 13 6 1 0 14 2 1 0 15 1 1 0 16 12 1 0 17 7 2 0 18 7 1 0 19 17 1 0 20 18 2 0 21 14 1 0 22 21 1 0 23 21 2 0 24 23 1 0 25 22 2 0 26 24 2 0 11 19 2 0 6 8 2 0 13 16 1 0 26 25 1 0 M END > 115496 > J. Med. Chem. 46(25)-2003 5484-5504 > COX-2 > 7.3010 $$$$ SciTegic07090714132D 26 30 0 0 0 0 999 V2000 -3.6168 1.4950 0.0000 C 0 0 -4.8217 0.9393 0.0000 C 0 0 -6.3374 -4.8612 0.0000 S 0 0 -5.0556 3.0839 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.7436 2.8144 0.0000 C 0 0 -5.7131 1.9246 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -5.9330 -3.4159 0.0000 C 0 0 -5.1222 -0.5310 0.0000 C 0 0 -6.4013 4.2538 0.0000 C 0 0 -4.6998 4.8157 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -7.4997 -5.1598 0.0000 O 0 0 -5.4980 -5.7188 0.0000 O 0 0 1.7138 1.2033 0.0000 O 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -4.4800 -3.0436 0.0000 C 0 0 -6.9820 -2.3436 0.0000 C 0 0 -4.0758 -1.5991 0.0000 C 0 0 -6.5778 -0.8991 0.0000 C 0 0 -6.6602 -6.0170 0.0000 C 0 0 2 1 2 0 3 10 1 0 4 6 1 0 5 1 1 0 6 1 1 0 7 2 1 0 8 9 2 0 9 5 1 0 10 23 1 0 11 2 1 0 12 4 1 0 13 4 1 0 14 21 2 0 15 3 2 0 16 3 2 0 17 8 1 0 18 14 1 0 19 17 1 0 20 5 2 0 21 20 1 0 22 24 1 0 23 25 2 0 24 11 2 0 25 11 1 0 26 3 1 0 7 4 1 0 12 13 1 0 8 14 1 0 22 10 2 0 19 18 1 0 M END > 28322 > J. Med. Chem. 39(1)-1996 253-266 > COX-2 > 8.6021 $$$$ SciTegic07090714132D 26 29 0 0 0 0 999 V2000 1.0601 0.0139 0.0000 C 0 0 0.9903 -1.4367 0.0000 C 0 0 -0.3208 0.5719 0.0000 O 0 0 6.2652 2.9905 0.0000 S 0 0 -0.4742 -1.8412 0.0000 C 0 0 -1.2832 -0.5719 0.0000 C 0 0 2.3241 0.8230 0.0000 C 0 0 4.9507 2.2663 0.0000 C 0 0 2.1623 -2.3741 0.0000 C 0 0 7.2926 2.3704 0.0000 O 0 0 6.2889 4.1903 0.0000 O 0 0 -0.9048 -2.9613 0.0000 O 0 0 2.3532 2.3184 0.0000 C 0 0 3.6068 0.0428 0.0000 C 0 0 4.9206 0.7666 0.0000 C 0 0 3.6670 3.0422 0.0000 C 0 0 7.3160 3.5701 0.0000 C 0 0 -2.5107 -1.4646 0.0000 C 0 0 -1.7435 0.8508 0.0000 C 0 0 2.0434 -3.8646 0.0000 C 0 0 3.5159 -1.7241 0.0000 C 0 0 -3.7242 -0.5719 0.0000 C 0 0 -3.2500 0.8648 0.0000 C 0 0 4.7517 -2.5742 0.0000 C 0 0 3.2793 -4.7147 0.0000 C 0 0 4.6334 -4.0695 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 8 1 0 5 2 1 0 6 3 1 0 7 1 1 0 8 15 1 0 9 2 1 0 10 4 2 0 11 4 2 0 12 5 2 0 13 7 2 0 14 7 1 0 15 14 2 0 16 13 1 0 17 4 1 0 18 6 1 0 19 6 1 0 20 9 1 0 21 9 2 0 22 18 1 0 23 19 1 0 24 21 1 0 25 20 2 0 26 24 2 0 5 6 1 0 8 16 2 0 22 23 1 0 26 25 1 0 M END > 126918 > J. Med. Chem. 47(4)-2004 792-804 > COX-2 > 10.0969 $$$$ SciTegic07090714132D 27 30 0 0 0 0 999 V2000 -10.1686 0.8120 0.0000 C 0 0 -11.6893 -4.9865 0.0000 S 0 0 -8.8215 1.4422 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -10.4619 -0.6598 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 -11.2830 -3.5417 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 -6.2216 1.4644 0.0000 N 0 0 -10.8519 -5.8460 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -7.5151 0.7033 0.0000 C 0 0 -9.4196 -1.7312 0.0000 C 0 0 -11.9193 -1.0227 0.0000 C 0 0 -9.8287 -3.1744 0.0000 C 0 0 -12.3283 -2.4659 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -4.9153 0.7255 0.0000 O 0 0 -11.1799 1.9199 0.0000 C 0 0 -8.9694 2.9221 0.0000 C 0 0 -12.8523 -5.2824 0.0000 C 0 0 -10.4387 3.2240 0.0000 C 0 0 -3.6217 1.4865 0.0000 C 0 0 2 8 1 0 3 1 2 0 4 13 1 0 5 1 1 0 6 19 1 0 7 4 1 0 8 18 1 0 9 6 1 0 10 7 1 0 11 14 2 0 12 2 2 0 13 20 2 0 14 3 1 0 15 5 2 0 16 5 1 0 17 15 1 0 18 16 2 0 19 21 2 0 20 27 1 0 21 20 1 0 22 11 1 0 23 1 1 0 24 3 1 0 25 2 1 0 26 23 1 0 27 22 1 0 26 24 1 0 17 8 2 0 4 6 2 0 9 10 1 0 M END > 121487 > Eur. J. Med. Chem. 37(7)-2002 585-594 > COX-2 > 5.3010 $$$$ SciTegic07090714132D 27 30 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 -7.8080 3.7505 0.0000 S 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -6.5078 3.0010 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -8.8472 3.1504 0.0000 O 0 0 -7.8085 4.9505 0.0000 O 0 0 -5.2093 -3.7519 0.0000 N 0 0 -3.9097 3.0028 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -5.2093 3.7519 0.0000 C 0 0 -8.8474 4.3502 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 9 1 0 6 7 1 0 7 4 1 0 8 1 1 0 9 17 1 0 10 2 1 0 11 3 2 0 12 5 2 0 13 5 2 0 14 21 2 0 15 8 2 0 16 8 1 0 17 16 2 0 18 15 1 0 19 5 1 0 20 6 2 0 21 10 1 0 22 7 2 0 23 26 2 0 24 10 2 0 25 27 2 0 26 24 1 0 27 22 1 0 9 18 2 0 6 3 1 0 20 25 1 0 23 14 1 0 M END > 100524 > Bioorg. Med. Chem. Lett. 13(3)-2003 413-417 > COX-2 > 5.8794 $$$$ SciTegic07090714132D 27 30 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -6.5002 3.7446 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 -7.5389 3.1437 0.0000 O 0 0 -6.5018 4.9446 0.0000 O 0 0 2.3383 1.3500 0.0000 O 0 0 3.3408 -4.2142 0.0000 C 0 0 1.8408 -4.2089 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -7.5401 4.3435 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 7 1 0 5 1 1 0 6 8 1 0 7 5 2 0 8 19 2 0 9 1 1 0 10 4 1 0 11 9 1 0 12 6 2 0 13 6 2 0 14 2 2 0 15 11 1 0 16 11 1 0 17 3 1 0 18 20 2 0 19 21 1 0 20 10 1 0 21 10 2 0 22 6 1 0 23 17 1 0 24 17 2 0 25 24 1 0 26 23 2 0 27 25 2 0 15 16 1 0 4 3 2 0 8 18 1 0 27 26 1 0 M END > 100993 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 5.8861 $$$$ SciTegic07090714132D 27 29 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -6.5493 -14.2310 0.0000 C 0 0 -6.5440 -12.7310 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -3.9307 -9.7406 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -5.2341 -10.4847 0.0000 N 0 0 -5.2424 -11.9855 0.0000 C 0 0 -5.2528 -14.9855 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -2.8946 -10.3460 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -3.9512 -14.2401 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -2.6191 -7.4957 0.0000 O 0 0 -3.9225 -8.2398 0.0000 C 0 0 -7.5906 -14.8274 0.0000 F 0 0 -1.3092 -5.2494 0.0000 C 0 0 -3.9460 -12.7401 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -5.2570 -16.1855 0.0000 F 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 5 1 0 5 11 2 0 6 1 2 0 7 9 2 0 8 19 1 0 9 6 1 0 10 8 1 0 11 10 1 0 12 16 1 0 13 3 2 0 14 8 2 0 15 17 1 0 16 22 2 0 17 6 1 0 18 23 1 0 19 18 1 0 20 4 1 0 21 15 2 0 22 11 1 0 23 21 1 0 24 12 1 0 25 26 2 0 26 15 1 0 27 25 1 0 7 3 1 0 27 23 2 0 12 4 2 0 M END > 105146 > Eur. J. Med. Chem. 37(4)-2002 339-347 > COX-2 > 6.3468 $$$$ SciTegic07090714132D 27 30 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -6.4931 -3.7570 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 4.0196 1.4570 0.0000 C 0 0 3.2676 2.7548 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 2.3383 -1.3500 0.0000 O 0 0 -6.4919 -4.9570 0.0000 O 0 0 -7.5331 -3.1584 0.0000 O 0 0 -5.1969 -1.5046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -3.8990 -0.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 -7.5316 -4.3582 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0067 -7.2009 0.0000 F 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 2 0 6 11 1 0 7 5 1 0 8 2 1 0 9 8 1 0 10 8 1 0 11 18 1 0 12 3 1 0 13 5 1 0 14 1 2 0 15 6 2 0 16 6 2 0 17 19 1 0 18 20 2 0 19 13 2 0 20 13 1 0 21 12 2 0 22 12 1 0 23 6 1 0 24 25 1 0 25 22 2 0 26 21 1 0 27 24 1 0 7 4 2 0 9 10 1 0 24 26 2 0 11 17 2 0 M END > 101010 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 6.9586 $$$$ SciTegic07090714132D 27 30 0 0 0 0 999 V2000 0.0186 -1.6401 0.0000 C 0 0 1.4351 -1.1556 0.0000 C 0 0 -0.8574 -0.4287 0.0000 O 0 0 -1.4400 -7.4542 0.0000 S 0 0 1.4351 0.3168 0.0000 C 0 0 0.0186 0.7828 0.0000 C 0 0 -0.4357 -3.0705 0.0000 C 0 0 -1.1035 -5.9916 0.0000 C 0 0 2.6560 -2.0283 0.0000 C 0 0 -0.5623 -8.2725 0.0000 O 0 0 -2.5875 -7.8056 0.0000 O 0 0 2.4072 1.0204 0.0000 O 0 0 -1.8650 -3.5076 0.0000 C 0 0 0.6670 -4.0902 0.0000 C 0 0 0.3306 -5.5520 0.0000 C 0 0 -2.2013 -4.9694 0.0000 C 0 0 -1.7097 -8.6235 0.0000 C 0 0 -1.1742 1.6588 0.0000 C 0 0 1.3979 1.3979 0.0000 C 0 0 4.0569 -1.5051 0.0000 C 0 0 2.4025 -3.5083 0.0000 C 0 0 1.5656 2.8889 0.0000 C 0 0 -1.0251 3.1871 0.0000 C 0 0 3.5590 -4.4635 0.0000 C 0 0 5.2135 -2.4603 0.0000 C 0 0 4.9645 -3.9395 0.0000 C 0 0 0.3168 3.8022 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 8 1 0 5 2 1 0 6 3 1 0 7 1 1 0 8 15 1 0 9 2 1 0 10 4 2 0 11 4 2 0 12 5 2 0 13 7 2 0 14 7 1 0 15 14 2 0 16 13 1 0 17 4 1 0 18 6 1 0 19 6 1 0 20 9 1 0 21 9 2 0 22 19 1 0 23 18 1 0 24 21 1 0 25 20 2 0 26 24 2 0 27 22 1 0 5 6 1 0 8 16 2 0 27 23 1 0 26 25 1 0 M END > 126922 > J. Med. Chem. 47(4)-2004 792-804 > COX-2 > 8.2815 $$$$ SciTegic07090714132D 27 30 0 0 0 0 999 V2000 -4.9082 -5.2596 0.0000 S 0 0 -3.6168 1.4950 0.0000 C 0 0 -4.9144 0.7421 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.6204 2.9950 0.0000 C 0 0 -6.2151 1.4892 0.0000 C 0 0 -4.9092 -3.7588 0.0000 C 0 0 -4.9211 3.7421 0.0000 C 0 0 -6.2185 2.9892 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -5.9467 -5.8609 0.0000 O 0 0 -3.8684 -5.8586 0.0000 O 0 0 -4.9111 -0.7587 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 1.7138 -1.2033 0.0000 O 0 0 -4.9069 -6.4596 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -6.2087 -3.0096 0.0000 C 0 0 -3.6106 -3.0079 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -3.6116 -1.5079 0.0000 C 0 0 -6.2097 -1.5096 0.0000 C 0 0 -4.9238 4.9421 0.0000 F 0 0 -7.2590 3.5868 0.0000 F 0 0 2 3 1 0 3 14 1 0 4 2 1 0 5 2 2 0 6 3 2 0 7 1 1 0 8 9 2 0 9 6 1 0 10 11 1 0 11 4 2 0 12 1 2 0 13 1 2 0 14 24 1 0 15 23 1 0 16 10 1 0 17 15 1 0 18 1 1 0 19 16 1 0 20 4 1 0 21 7 2 0 22 7 1 0 23 20 2 0 24 22 2 0 25 21 1 0 26 8 1 0 27 9 1 0 14 25 2 0 8 5 1 0 15 10 2 0 19 17 1 0 M END > 30634 > J. Med. Chem. 39(9)-1996 1846-1856 > COX-2 > 8.3979 $$$$ SciTegic07090714132D 28 31 0 0 0 0 999 V2000 -6.2601 2.0125 0.0000 C 0 0 -4.0363 2.9847 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.5014 3.3065 0.0000 O 0 0 -5.2640 0.8910 0.0000 C 0 0 -6.8661 -4.8854 0.0000 S 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -6.4373 -3.4472 0.0000 C 0 0 -5.5772 -0.5767 0.0000 C 0 0 -3.1344 3.7762 0.0000 O 0 0 -8.0332 -5.1643 0.0000 O 0 0 -6.0413 -5.7571 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -6.7392 0.9123 0.0000 O 0 0 -4.9781 -3.0996 0.0000 C 0 0 -7.4679 -2.3573 0.0000 C 0 0 -4.5495 -1.6621 0.0000 C 0 0 -7.0393 -0.9198 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -6.9443 2.9983 0.0000 C 0 0 -7.2084 -6.0356 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 4 1 0 3 5 2 0 4 1 1 0 5 1 1 0 6 9 1 0 7 3 1 0 8 7 1 0 9 18 2 0 10 5 1 0 11 2 2 0 12 6 2 0 13 6 2 0 14 8 2 0 15 7 2 0 16 1 1 0 17 19 2 0 18 20 1 0 19 10 1 0 20 10 2 0 21 15 1 0 22 21 2 0 23 1 1 0 24 6 1 0 25 14 1 0 26 22 1 0 27 25 2 0 28 26 2 0 3 2 1 0 17 9 1 0 22 14 1 0 28 27 1 0 M END > 102662 > Bioorg. Med. Chem. Lett. 13(06)-2003 1195-1198 > COX-2 > 5.4949 $$$$ SciTegic07090714132D 28 31 0 0 0 0 999 V2000 -3.9086 1.5029 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.2598 -5.2398 0.0000 S 0 0 -2.6111 0.7486 0.0000 C 0 0 -6.5065 1.5203 0.0000 O 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.4965 3.0203 0.0000 C 0 0 -5.2226 -0.7390 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2474 -3.7391 0.0000 C 0 0 -6.3036 -5.8319 0.0000 O 0 0 -4.2254 -5.8481 0.0000 O 0 0 -2.8553 3.5960 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9298 -1.4999 0.0000 C 0 0 -6.5278 -1.4784 0.0000 C 0 0 -6.5402 -2.9783 0.0000 C 0 0 -3.9422 -2.9998 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -5.2692 -6.4398 0.0000 C 0 0 -7.5317 3.6272 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 11 1 0 5 1 1 0 6 2 1 0 7 3 1 0 8 7 2 0 9 2 1 0 10 5 1 0 11 19 1 0 12 4 2 0 13 4 2 0 14 3 2 0 15 10 2 0 16 5 2 0 17 9 2 0 18 9 1 0 19 18 2 0 20 17 1 0 21 16 1 0 22 21 2 0 23 4 1 0 24 8 1 0 25 15 1 0 26 22 1 0 27 25 2 0 28 26 2 0 8 6 1 0 22 15 1 0 11 20 2 0 28 27 1 0 M END > 131327 > J. Med. Chem. 47(15)-2004 3874-3886 > COX-2 > 5.5867 $$$$ SciTegic07090714132D 28 30 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 0.0072 -7.5017 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 1.0470 -8.1007 0.0000 O 0 0 -1.0313 -8.1030 0.0000 O 0 0 -1.2955 -5.2529 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 0.0085 -8.7017 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 3.8990 -0.7562 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 4.9370 -1.3583 0.0000 C 0 0 3.9019 0.4438 0.0000 C 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 1 2 0 5 7 2 0 6 10 1 0 7 4 1 0 8 1 1 0 9 4 1 0 10 16 1 0 11 3 1 0 12 2 2 0 13 6 2 0 14 6 2 0 15 17 1 0 16 18 2 0 17 9 2 0 18 9 1 0 19 6 1 0 20 11 1 0 21 8 1 0 22 20 1 0 23 20 2 0 24 21 1 0 25 21 1 0 26 23 1 0 27 22 2 0 28 26 2 0 3 5 1 0 10 15 2 0 28 27 1 0 M END > 101005 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 5.7696 $$$$ SciTegic07090714132D 28 31 0 0 1 0 999 V2000 2.0440 1.7885 0.0000 C 0 0 1 0 0 0 -0.4380 0.3285 0.0000 C 0 0 2 0 0 0 -1.6790 -0.3832 0.0000 C 0 0 2 0 0 0 2.0440 0.3467 0.0000 C 0 0 2 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 2 0 0 0 0.8030 2.5185 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 1 0 0 0 -2.9565 0.3102 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 4.5993 3.2532 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.3064 0.8243 0.0000 F 0 0 4.5927 4.4532 0.0000 O 0 0 -5.2209 -2.4390 0.0000 O 0 0 2.4229 3.0112 0.0000 O 0 0 1.1791 1.2866 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 -2.5391 -0.8933 0.0000 C 0 0 5.4289 2.3060 0.0000 C 0 0 5.9034 2.5103 0.0000 C 0 0 5.9111 1.3104 0.0000 O 0 0 2 8 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 1 1 0 7 3 1 0 8 9 1 0 9 1 1 0 10 6 1 0 11 3 1 0 4 12 1 1 13 7 2 0 6 14 1 1 5 15 1 6 16 11 2 0 17 16 1 0 18 15 1 0 2 19 1 6 20 14 2 0 21 17 2 0 22 6 1 0 1 23 1 1 8 24 1 1 3 25 1 1 10 26 1 6 27 14 1 0 28 27 1 0 10 12 1 0 5 2 1 0 18 7 1 0 13 17 1 0 M END > 121534 > Eur. J. Med. Chem. 37(8)-2002 699-705 > COX-2 > 6.0000 $$$$ SciTegic07090714132D 28 32 0 0 0 0 999 V2000 1.2274 -0.6045 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 N 0 0 0.0000 -1.3190 0.0000 S 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 2.4684 -2.8198 0.0000 N 0 0 3.7372 -0.6045 0.0000 N 0 0 3.7372 0.8244 0.0000 N 0 0 -5.0040 -1.3483 0.0000 N 0 0 2.4732 1.5389 0.0000 N 0 0 -5.0014 1.5749 0.0000 C 0 0 -6.0407 2.1746 0.0000 N 0 0 3.7672 -3.5709 0.0000 C 0 0 1.1691 -3.5693 0.0000 C 0 0 -7.6127 -2.8305 0.0000 O 0 0 1.1682 -5.0693 0.0000 C 0 0 3.7663 -5.0709 0.0000 C 0 0 -6.2982 -0.5894 0.0000 C 0 0 -5.0147 -2.8483 0.0000 C 0 0 2.4668 -5.8201 0.0000 C 0 0 -7.6024 -1.3305 0.0000 C 0 0 -6.3188 -3.5894 0.0000 C 0 0 2.4660 -7.0201 0.0000 C 0 0 2 5 1 0 3 6 1 0 4 2 1 0 5 1 1 0 6 1 2 0 7 1 1 0 8 4 2 0 9 10 2 0 10 3 1 0 11 7 1 0 12 7 2 0 13 12 1 0 14 8 1 0 15 6 1 0 16 9 1 0 17 16 3 0 18 11 1 0 19 11 1 0 20 27 1 0 21 19 1 0 22 18 1 0 23 14 1 0 24 14 1 0 25 21 1 0 26 23 1 0 27 24 1 0 28 25 1 0 13 15 2 0 2 3 2 0 9 8 1 0 22 25 1 0 26 20 1 0 M END > 54670 > J. Med. Chem. 42(22)-1999 4720-4724 > COX-2 > 6.2218 $$$$ SciTegic07090714132D 28 31 0 0 0 0 999 V2000 -0.9982 3.0140 0.0000 C 0 0 0.2243 3.8612 0.0000 N 0 0 -0.2247 5.2924 0.0000 C 0 0 -2.2026 3.8859 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.7246 5.3077 0.0000 C 0 0 -8.0113 2.4049 0.0000 S 0 0 0.6682 6.4955 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6319 3.4281 0.0000 C 0 0 -6.5502 2.7477 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 -8.8334 3.2790 0.0000 O 0 0 -8.3577 1.2559 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.8604 6.3587 0.0000 F 0 0 0.1910 7.5965 0.0000 F 0 0 1.3830 7.4594 0.0000 F 0 0 -4.0629 1.9969 0.0000 C 0 0 -4.6564 4.5263 0.0000 C 0 0 -6.1167 4.1837 0.0000 C 0 0 -5.5233 1.6543 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -9.1795 2.1302 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 1 1 0 6 4 1 0 7 11 1 0 8 3 1 0 9 5 1 0 10 4 1 0 11 23 2 0 12 9 1 0 13 7 2 0 14 7 2 0 15 9 2 0 16 15 1 0 17 12 1 0 18 8 1 0 19 8 1 0 20 8 1 0 21 10 1 0 22 10 2 0 23 22 1 0 24 21 2 0 25 5 2 0 26 7 1 0 27 25 1 0 28 27 2 0 6 3 2 0 28 15 1 0 17 16 1 0 24 11 1 0 M END > 60084 > J. Med. Chem. 43(16)-2000 3168-3185 > COX-2 > 6.3279 $$$$ SciTegic07090714132D 29 32 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4931 3.7571 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 5.1945 3.0046 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 6.4919 4.9571 0.0000 O 0 0 7.5331 3.1584 0.0000 O 0 0 -2.5987 -1.5004 0.0000 C 0 0 5.1969 -1.5045 0.0000 N 0 0 5.1969 1.5046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 3.8990 0.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 7.5316 4.3582 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 1 1 0 5 8 1 0 6 4 2 0 7 6 1 0 8 17 2 0 9 3 1 0 10 1 1 0 11 2 2 0 12 5 2 0 13 5 2 0 14 6 1 0 15 21 1 0 16 18 2 0 17 19 1 0 18 9 1 0 19 9 2 0 20 5 1 0 21 10 2 0 22 26 1 0 23 10 1 0 24 14 2 0 25 14 1 0 26 23 2 0 27 25 2 0 28 24 1 0 29 27 1 0 2 7 1 0 22 15 2 0 8 16 1 0 29 28 2 0 M END > 131452 > J. Med. Chem. 47(16)-2004 3972-3990 > COX-2 > 5.0969 $$$$ SciTegic07090714132D 29 32 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0071 -7.5017 0.0000 S 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 1.0469 -8.1007 0.0000 O 0 0 -1.0313 -8.1030 0.0000 O 0 0 -1.3070 5.2502 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 -2.0569 6.4579 0.0000 C 0 0 -0.5569 6.4578 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 0.0085 -8.7017 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 6.2328 -3.6062 0.0000 F 0 0 2 1 1 0 3 1 2 0 4 8 1 0 5 2 1 0 6 7 2 0 7 3 1 0 8 19 2 0 9 1 1 0 10 3 1 0 11 4 2 0 12 4 2 0 13 24 1 0 14 2 2 0 15 13 1 0 16 13 1 0 17 5 1 0 18 20 2 0 19 21 1 0 20 10 1 0 21 10 2 0 22 9 1 0 23 9 2 0 24 17 1 0 25 4 1 0 26 28 2 0 27 22 2 0 28 23 1 0 29 26 1 0 26 27 1 0 5 6 1 0 8 18 1 0 15 16 1 0 M END > 101009 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 5.5376 $$$$ SciTegic07090714132D 29 32 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 -0.0072 7.5017 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 O 0 0 -0.0048 6.0009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 2.3383 -1.3500 0.0000 O 0 0 -1.0470 8.1007 0.0000 O 0 0 1.0313 8.1030 0.0000 O 0 0 3.8933 3.7570 0.0000 C 0 0 4.5642 5.0103 0.0000 C 0 0 5.3141 3.7112 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 -0.0085 8.7017 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 9 1 0 7 5 2 0 8 2 1 0 9 19 2 0 10 4 1 0 11 3 1 0 12 1 2 0 13 6 2 0 14 6 2 0 15 22 1 0 16 15 1 0 17 15 1 0 18 20 2 0 19 21 1 0 20 10 1 0 21 10 2 0 22 8 1 0 23 6 1 0 24 11 1 0 25 24 2 0 26 24 1 0 27 26 2 0 28 25 1 0 29 27 1 0 7 4 1 0 16 17 1 0 9 18 1 0 29 28 2 0 M END > 101006 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 6.4437 $$$$ SciTegic07090714132D 30 33 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -6.5002 3.7446 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -7.5389 3.1437 0.0000 O 0 0 -6.5018 4.9446 0.0000 O 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 3.8864 -5.2585 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -7.5401 4.3435 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 7 1 0 5 1 1 0 6 8 1 0 7 5 2 0 8 18 1 0 9 1 1 0 10 4 1 0 11 6 2 0 12 6 2 0 13 2 2 0 14 3 1 0 15 22 2 0 16 9 1 0 17 19 1 0 18 20 2 0 19 10 2 0 20 10 1 0 21 6 1 0 22 16 1 0 23 27 2 0 24 14 2 0 25 14 1 0 26 16 2 0 27 26 1 0 28 25 2 0 29 24 1 0 30 28 1 0 4 3 2 0 23 15 1 0 8 17 2 0 30 29 2 0 M END > 100997 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 5.1487 $$$$ SciTegic07090714132D 30 33 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -6.5002 3.7446 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 N 0 0 -5.1993 2.9963 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 -2.5987 1.5004 0.0000 C 0 0 -7.5389 3.1437 0.0000 O 0 0 -6.5018 4.9446 0.0000 O 0 0 2.3383 1.3500 0.0000 O 0 0 3.3372 -5.2929 0.0000 C 0 0 1.8372 -5.2877 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -7.5401 4.3435 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -0.0067 7.2009 0.0000 F 0 0 2 1 1 0 3 2 1 0 4 7 1 0 5 1 1 0 6 11 1 0 7 5 2 0 8 1 1 0 9 8 1 0 10 9 2 0 11 21 1 0 12 3 1 0 13 9 1 0 14 4 1 0 15 6 2 0 16 6 2 0 17 2 2 0 18 10 1 0 19 13 1 0 20 22 1 0 21 23 2 0 22 14 2 0 23 14 1 0 24 12 1 0 25 12 2 0 26 6 1 0 27 29 2 0 28 24 2 0 29 25 1 0 30 27 1 0 4 3 2 0 19 18 2 0 27 28 1 0 11 20 2 0 M END > 100998 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 5.2291 $$$$ SciTegic07090714132D 30 34 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -7.8080 -3.7505 0.0000 S 0 0 -1.2964 -1.4973 0.0000 O 0 0 -3.9086 1.5029 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -3.9115 3.0212 0.0000 C 0 0 -5.2262 3.7516 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -8.8472 -3.1504 0.0000 O 0 0 -7.8085 -4.9505 0.0000 O 0 0 -1.2928 2.6973 0.0000 O 0 0 -6.5165 2.9963 0.0000 C 0 0 -5.5512 5.2091 0.0000 O 0 0 -7.6282 3.9934 0.0000 O 0 0 -8.8474 -4.3502 0.0000 N 0 0 -5.1995 0.7463 0.0000 C 0 0 -7.0161 5.3657 0.0000 C 0 0 -6.5234 1.4924 0.0000 C 0 0 -5.2092 -3.7519 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 9 1 0 5 2 1 0 6 1 1 0 7 3 1 0 8 7 1 0 9 24 1 0 10 6 2 0 11 10 1 0 12 2 1 0 13 4 2 0 14 4 2 0 15 3 2 0 16 22 1 0 17 11 1 0 18 16 1 0 19 4 1 0 20 6 1 0 21 17 1 0 22 20 2 0 23 25 1 0 24 26 2 0 25 12 2 0 26 12 1 0 27 7 2 0 28 8 2 0 29 27 1 0 30 29 2 0 5 8 1 0 11 16 2 0 9 23 2 0 18 21 1 0 30 28 1 0 M END > 100523 > Bioorg. Med. Chem. Lett. 13(3)-2003 413-417 > COX-2 > 6.0315 $$$$ SciTegic07090714132D 31 34 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 0.0072 -7.5017 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 1.0470 -8.1007 0.0000 O 0 0 -1.0313 -8.1030 0.0000 O 0 0 -1.2955 -5.2529 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 3.8990 -0.7562 0.0000 C 0 0 0.0085 -8.7017 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 5.1976 -1.5070 0.0000 C 0 0 3.9001 0.7439 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -3.9021 3.7404 0.0000 C 0 0 6.4972 -0.7578 0.0000 C 0 0 5.1996 1.4930 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 6.4981 0.7422 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 1 2 0 5 7 2 0 6 10 1 0 7 4 1 0 8 1 1 0 9 4 1 0 10 16 1 0 11 3 1 0 12 2 2 0 13 6 2 0 14 6 2 0 15 17 1 0 16 18 2 0 17 9 2 0 18 9 1 0 19 8 1 0 20 6 1 0 21 11 1 0 22 19 2 0 23 19 1 0 24 21 1 0 25 21 2 0 26 25 1 0 27 22 1 0 28 23 2 0 29 24 2 0 30 26 2 0 31 28 1 0 3 5 1 0 10 15 2 0 31 27 2 0 30 29 1 0 M END > 101007 > Bioorg. Med. Chem. Lett. 13(4)-2003 597-600 > COX-2 > 5.2291 $$$$ SciTegic07090714132D 31 34 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 6.0571 6.0943 0.0000 N 0 0 4.4505 2.0415 0.0000 O 0 0 8.0544 3.8559 0.0000 N 0 0 4.1295 -4.3524 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 3.7889 0.0269 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.5858 3.5506 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 7.5257 6.3996 0.0000 C 0 0 8.5244 5.2803 0.0000 C 0 0 -3.6251 2.6919 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 4 1 0 6 1 1 0 7 9 1 0 8 7 1 0 9 3 1 0 10 4 2 0 11 6 1 0 12 8 1 0 13 5 2 0 14 6 2 0 15 12 1 0 16 7 2 0 17 27 1 0 18 11 1 0 19 11 2 0 20 2 1 0 21 22 2 0 22 10 1 0 23 24 2 0 24 19 1 0 25 18 2 0 26 23 1 0 27 12 2 0 28 21 1 0 29 15 2 0 30 17 2 0 31 28 1 0 3 5 1 0 23 25 1 0 13 21 1 0 30 29 1 0 M END > 59672 > J. Med. Chem. 43(15)-2000 2860-2870 > COX-2 > 5.3979 $$$$