SciTegic07090714142D 12 13 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 0.0000 -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 -2.6111 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 2 1 0 7 1 2 0 8 5 2 0 9 3 2 0 10 11 2 0 11 7 1 0 12 10 1 0 4 10 1 0 8 6 1 0 M END > 51769 > J. Med. Chem. 42(11)-1999 1881-1893 > ALR2 > 3.8633 $$$$ SciTegic07090714142D 12 12 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 3.6375 -0.9049 0.0000 O 0 0 0.0000 2.7000 0.0000 F 0 0 -2.3383 -1.3500 0.0000 F 0 0 -2.3383 1.3500 0.0000 O 0 0 2 1 1 0 3 5 2 0 4 6 2 0 5 7 1 0 6 2 1 0 7 2 2 0 8 1 2 0 9 1 2 0 10 4 1 0 11 5 1 0 12 3 1 0 3 4 1 0 M END > 129584 > J. Med. Chem. 47(10)-2004 2706-2709 > ALR2 > 5.7055 $$$$ SciTegic07090714142D 14 15 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -2.3383 -1.3500 0.0000 F 0 0 -2.3383 1.3500 0.0000 O 0 0 2 1 1 0 3 5 2 0 4 6 2 0 5 7 1 0 6 1 1 0 7 1 2 0 8 2 1 0 9 2 1 0 10 9 2 0 11 8 2 0 12 4 1 0 13 5 1 0 14 3 1 0 3 4 1 0 10 11 1 0 M END > 129582 > J. Med. Chem. 47(10)-2004 2706-2709 > ALR2 > 4.6308 $$$$ SciTegic07090714142D 15 16 0 0 0 0 999 V2000 3.3372 -5.2929 0.0000 N 0 0 1.8372 -5.2877 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.1285 -6.2561 0.0000 O 0 0 4.9460 -3.4943 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 2 2 0 8 4 2 0 9 6 1 0 10 9 2 0 11 10 1 0 12 13 2 0 13 9 1 0 14 12 1 0 15 11 1 0 3 5 1 0 14 11 2 0 M END > 76995 > Bioorg. Med. Chem. 10(4)-2002 1077-1084 > ALR2 > 5.0348 $$$$ SciTegic07090714142D 16 17 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 5.9614 5.8100 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 6.3875 3.7758 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 11 1 0 6 2 2 0 7 3 2 0 8 4 1 0 9 3 1 0 10 5 2 0 11 9 1 0 12 5 1 0 13 2 1 0 14 6 1 0 15 13 2 0 16 15 1 0 6 8 1 0 16 14 2 0 M END > 115784 > J. Med. Chem. 46(26)-2003 5619-5627 > ALR2 > 3.9914 $$$$ SciTegic07090714142D 16 17 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 S 0 0 2.5956 -2.7031 0.0000 O 0 0 3.6375 -0.9049 0.0000 O 0 0 2.5951 3.0039 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 3.8915 3.7585 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 3.8863 5.2585 0.0000 C 0 0 2.5847 6.0040 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 2 0 6 1 2 0 7 4 1 0 8 2 1 0 9 3 1 0 10 7 2 0 11 7 1 0 12 8 2 0 13 12 1 0 14 11 2 0 15 10 1 0 16 14 1 0 9 13 2 0 16 15 2 0 M END > 77295 > Bioorg. Med. Chem. 10(5)-2002 1437-1450 > ALR2 > 4.6576 $$$$ SciTegic07090714142D 17 19 0 0 1 0 999 V2000 0.6334 0.9603 0.0000 C 0 0 2 0 0 0 -0.7764 2.9217 0.0000 N 0 0 -0.7764 1.4302 0.0000 C 0 0 0.5721 3.3916 0.0000 C 0 0 -0.6742 0.2043 0.0000 C 0 0 1.4711 2.1658 0.0000 N 0 0 -0.6742 -1.2872 0.0000 C 0 0 -1.9819 0.9603 0.0000 C 0 0 -1.7499 0.7286 0.0000 O 0 0 0.9283 4.5376 0.0000 O 0 0 0.6334 -2.0840 0.0000 O 0 0 1.9206 0.2043 0.0000 C 0 0 -1.9819 -2.0840 0.0000 C 0 0 -3.2895 0.2043 0.0000 C 0 0 1.9206 -1.2872 0.0000 C 0 0 -3.2895 -1.2872 0.0000 C 0 0 -4.3289 0.8040 0.0000 F 0 0 2 3 1 0 1 3 1 6 4 6 1 0 5 1 1 0 1 6 1 1 7 5 1 0 8 5 2 0 9 3 2 0 10 4 2 0 11 15 1 0 12 1 1 0 13 7 2 0 14 8 1 0 15 12 1 0 16 14 2 0 17 14 1 0 4 2 1 0 11 7 1 0 16 13 1 0 M END > 77012 > Bioorg. Med. Chem. 10(4)-2002 1077-1084 > ALR2 > 5.5171 $$$$ SciTegic07090714142D 17 18 0 0 0 0 999 V2000 2.5988 -1.5004 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 -2.3383 1.3500 0.0000 O 0 0 5.1988 -1.5012 0.0000 C 0 0 6.4994 -0.7539 0.0000 C 0 0 5.1958 -3.0013 0.0000 C 0 0 6.4933 -3.7539 0.0000 C 0 0 7.7969 -1.5066 0.0000 C 0 0 7.7939 -3.0066 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 7 1 0 7 5 2 0 8 1 1 0 9 1 2 0 10 1 2 0 11 6 2 0 12 8 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 13 1 0 17 15 1 0 6 4 1 0 17 16 2 0 M END > 162311 > J. Med. Chem. 48(20)-2005 6326-6339 > ALR2 > 6.2218 $$$$ SciTegic07090714142D 18 19 0 0 0 0 999 V2000 -3.8912 5.2578 0.0000 C 0 0 -2.8509 5.8560 0.0000 O 0 0 -5.1894 6.0109 0.0000 C 0 0 -3.8933 3.7570 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 2.3383 -1.3500 0.0000 O 0 0 -2.5973 1.5031 0.0000 C 0 0 -5.1895 7.5109 0.0000 C 0 0 -6.4886 5.2609 0.0000 C 0 0 -7.7876 6.0110 0.0000 C 0 0 -6.4885 8.2609 0.0000 C 0 0 -7.7876 7.5110 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 8 1 0 6 13 1 0 7 9 1 0 8 10 2 0 9 6 2 0 10 6 1 0 11 4 1 0 12 5 1 0 13 11 1 0 14 3 2 0 15 3 1 0 16 15 2 0 17 14 1 0 18 16 1 0 18 17 2 0 5 7 2 0 M END > 115751 > J. Med. Chem. 46(26)-2003 5619-5627 > ALR2 > 3.7959 $$$$ SciTegic07090714142D 18 20 0 0 0 0 999 V2000 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 0.8244 0.0000 C 0 0 -5.0029 1.5722 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 -6.3014 0.8196 0.0000 C 0 0 -2.5030 2.7388 0.0000 O 0 0 -7.3420 1.4173 0.0000 O 0 0 -6.2991 -0.3804 0.0000 O 0 0 2.4732 1.5389 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 4 2 0 7 2 1 0 8 1 1 0 9 4 1 0 10 8 1 0 11 9 1 0 12 3 2 0 13 11 2 0 14 11 1 0 15 8 2 0 16 10 2 0 17 15 1 0 18 17 2 0 7 10 1 0 6 5 1 0 16 18 1 0 M END > 90732 > J. Med. Chem. 44(25)-2001 4359-4369 > ALR2 > 4.4449 $$$$ SciTegic07090714142D 18 20 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -3.9097 3.0028 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -5.2093 3.7519 0.0000 C 0 0 -6.5078 3.0010 0.0000 C 0 0 2 1 2 0 3 4 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 3 2 0 8 6 2 0 9 1 1 0 10 5 2 0 11 7 1 0 12 11 2 0 13 11 1 0 14 9 1 0 15 9 2 0 16 15 1 0 17 14 2 0 18 16 2 0 6 5 1 0 17 18 1 0 12 8 1 0 M END > 51768 > J. Med. Chem. 42(11)-1999 1881-1893 > ALR2 > 4.8342 $$$$ SciTegic07090714142D 19 20 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 2.5955 2.7031 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.6375 0.9049 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 1 0 6 2 2 0 7 4 2 0 8 5 1 0 9 4 1 0 10 8 1 0 11 1 2 0 12 3 2 0 13 10 1 0 14 10 2 0 15 16 2 0 16 11 1 0 17 14 1 0 18 13 2 0 19 17 2 0 15 12 1 0 19 18 1 0 M END > 115782 > J. Med. Chem. 46(26)-2003 5619-5627 > ALR2 > 3.7447 $$$$ SciTegic07090714142D 19 21 0 0 0 0 999 V2000 -2.1332 0.6928 0.0000 N 0 0 -3.4277 0.0000 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -4.7022 0.7916 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -4.6544 2.2917 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 -4.4670 -2.1497 0.0000 O 0 0 -5.6736 2.9251 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 -3.5964 2.8579 0.0000 O 0 0 0.4558 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 2 1 0 6 4 2 0 7 2 1 0 8 3 1 0 9 7 1 0 10 4 1 0 11 8 1 0 12 5 2 0 13 9 2 0 14 11 1 0 15 9 1 0 16 8 2 0 17 11 2 0 18 16 1 0 19 18 2 0 5 6 1 0 14 10 1 0 17 19 1 0 M END > 144024 > J. Med. Chem. 39(22)-1996 4396-4405 > ALR2 > 4.8996 $$$$ SciTegic07090714142D 19 21 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -3.9122 1.4966 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -6.5125 1.4901 0.0000 C 0 0 -5.2061 -0.7556 0.0000 C 0 0 -6.5027 -1.5098 0.0000 C 0 0 -7.8091 0.7359 0.0000 C 0 0 -7.8042 -0.7641 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 6 1 0 5 4 2 0 6 1 1 0 7 1 2 0 8 2 2 0 9 3 2 0 10 4 1 0 11 7 1 0 12 11 2 0 13 10 1 0 14 11 1 0 15 13 1 0 16 13 2 0 17 16 1 0 18 15 2 0 19 17 2 0 8 12 1 0 3 5 1 0 18 19 1 0 M END > 51773 > J. Med. Chem. 42(11)-1999 1881-1893 > ALR2 > 5.1798 $$$$ SciTegic07090714142D 19 21 0 0 0 0 999 V2000 4.0872 0.0351 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 4.8236 1.3429 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 6.3235 1.3590 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 7.0595 2.6660 0.0000 N 0 0 4.0597 2.6338 0.0000 C 0 0 6.2956 3.9569 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.6987 -0.9974 0.0000 O 0 0 3.4989 -1.0108 0.0000 O 0 0 4.7957 3.9408 0.0000 C 0 0 6.8844 5.0026 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 2 0 6 2 2 0 7 5 1 0 8 3 1 0 9 14 1 0 10 4 1 0 11 6 1 0 12 1 2 0 13 1 2 0 14 8 2 0 15 9 2 0 16 10 1 0 17 11 1 0 18 16 2 0 19 17 2 0 10 11 2 0 9 7 1 0 19 18 1 0 M END > 162323 > J. Med. Chem. 48(20)-2005 6326-6339 > ALR2 > 6.2291 $$$$ SciTegic07090714142D 20 22 0 0 0 0 999 V2000 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 4.1200 4.3600 0.0000 C 0 0 3.1231 5.4819 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 3.5007 6.6210 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 1.9478 5.2398 0.0000 O 0 0 4.6488 1.8163 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 5.5886 4.6654 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 6.1174 2.1217 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 6.5873 3.5462 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 3 1 0 6 5 1 0 7 1 1 0 8 2 2 0 9 4 2 0 10 6 2 0 11 7 1 0 12 6 1 0 13 3 2 0 14 4 1 0 15 5 2 0 16 9 1 0 17 13 1 0 18 14 2 0 19 17 2 0 20 18 1 0 9 11 1 0 20 16 2 0 19 15 1 0 M END > 115786 > J. Med. Chem. 46(26)-2003 5619-5627 > ALR2 > 4.0223 $$$$ SciTegic07090714142D 20 22 0 0 0 0 999 V2000 3.0746 1.1530 0.0000 S 0 0 2.4524 2.5256 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 3.2328 -2.1163 0.0000 C 0 0 3.4285 0.0064 0.0000 O 0 0 3.8650 2.0559 0.0000 O 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.1466 3.2508 0.0000 O 0 0 3.2227 -3.3163 0.0000 O 0 0 3.0464 3.5682 0.0000 C 0 0 4.2772 -1.5254 0.0000 O 0 0 -1.9399 0.8968 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 2 0 6 3 1 0 7 6 2 0 8 5 1 0 9 6 1 0 10 1 2 0 11 1 2 0 12 7 1 0 13 4 2 0 14 9 2 0 15 2 1 0 16 9 1 0 17 8 2 0 18 12 2 0 19 17 1 0 20 18 1 0 4 5 1 0 12 8 1 0 20 19 2 0 M END > 163000 > J. Med. Chem. 48(22)-2005 6897-6907 > ALR2 > 4.0555 $$$$ SciTegic07090714142D 20 22 0 0 0 0 999 V2000 -3.0918 -2.7364 0.0000 N 0 0 -4.4777 -2.1678 0.0000 N 0 0 -1.8835 -1.8124 0.0000 C 0 0 -4.6909 -0.7107 0.0000 C 0 0 -2.1322 -0.3021 0.0000 C 0 0 -3.5360 0.2310 0.0000 C 0 0 -5.6629 -3.0890 0.0000 C 0 0 -0.5686 -2.5587 0.0000 C 0 0 -5.4588 -4.5759 0.0000 C 0 0 -5.8094 -0.2760 0.0000 O 0 0 0.7996 -1.9901 0.0000 C 0 0 -6.4063 -5.3123 0.0000 O 0 0 -4.3475 -5.0287 0.0000 O 0 0 -1.1017 0.7996 0.0000 C 0 0 -0.8174 -3.9980 0.0000 C 0 0 0.4087 0.6930 0.0000 C 0 0 1.2438 -0.5686 0.0000 C 0 0 1.9546 -2.9496 0.0000 C 0 0 0.3554 -4.9752 0.0000 C 0 0 1.7236 -4.4422 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 3 1 0 6 5 2 0 7 2 1 0 8 3 1 0 9 7 1 0 10 4 2 0 11 8 2 0 12 9 2 0 13 9 1 0 14 5 1 0 15 8 1 0 16 14 1 0 17 11 1 0 18 11 1 0 19 15 2 0 20 19 1 0 6 4 1 0 16 17 1 0 20 18 2 0 M END > 144033 > J. Med. Chem. 39(22)-1996 4396-4405 > ALR2 > 4.1180 $$$$ SciTegic07090714142D 20 22 0 0 0 0 999 V2000 -1.2876 2.9981 0.0000 S 0 0 0.0161 3.7416 0.0000 C 0 0 1.3112 2.9847 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 2.6142 3.7278 0.0000 N 0 0 0.0241 5.2416 0.0000 C 0 0 2.6221 5.2278 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 1.3271 5.9847 0.0000 C 0 0 3.6645 5.8223 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 3 1 0 6 2 1 0 7 11 1 0 8 4 1 0 9 1 2 0 10 1 2 0 11 6 2 0 12 7 2 0 13 8 1 0 14 4 2 0 15 8 2 0 16 14 1 0 17 16 2 0 18 13 2 0 19 15 1 0 20 19 2 0 13 17 1 0 5 7 1 0 20 18 1 0 M END > 162307 > J. Med. Chem. 48(20)-2005 6326-6339 > ALR2 > 6.8239 $$$$ SciTegic07090714142D 21 23 0 0 0 0 999 V2000 4.9531 -1.9978 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2010 -3.2956 0.0000 N 0 0 6.4437 -1.8466 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 4.2568 0.5878 0.0000 C 0 0 7.1461 -2.8196 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 6.9354 -0.7520 0.0000 O 0 0 0.0000 2.7000 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 2 5 2 0 3 4 1 0 4 1 2 0 5 1 1 0 6 1 1 0 7 3 1 0 8 7 2 0 9 4 1 0 10 6 2 0 11 8 1 0 12 6 1 0 13 11 1 0 14 7 1 0 15 14 2 0 16 9 2 0 17 9 1 0 18 15 1 0 19 16 1 0 20 17 2 0 21 20 1 0 2 3 1 0 21 19 2 0 18 11 2 0 M END > 132867 > J. Med. Chem. 47(21)-2004 5076-5084 > ALR2 > 3.5622 $$$$ SciTegic07090714142D 21 22 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 0.0000 -3.0008 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 -4.9395 1.3433 0.0000 O 0 0 2.5956 -2.7031 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 3.6375 -0.9049 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 2 3 1 0 3 6 2 0 4 1 2 0 5 4 1 0 6 1 1 0 7 2 1 0 8 1 1 0 9 7 1 0 10 5 2 0 11 6 1 0 12 4 1 0 13 9 2 0 14 8 2 0 15 9 1 0 16 8 1 0 17 11 2 0 18 11 1 0 19 18 2 0 20 17 1 0 21 19 1 0 5 2 1 0 20 21 2 0 M END > 51803 > J. Med. Chem. 42(11)-1999 1894-1900 > ALR2 > 3.8125 $$$$ SciTegic07090714142D 21 23 0 0 0 0 999 V2000 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -7.8028 -5.2564 0.0000 C 0 0 -5.2049 -3.7560 0.0000 C 0 0 -3.9067 -3.0027 0.0000 C 0 0 -6.5036 -6.0062 0.0000 C 0 0 -7.8030 -3.7564 0.0000 C 0 0 -5.2047 -5.2560 0.0000 C 0 0 -6.5041 -3.0062 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -8.8419 -5.8566 0.0000 O 0 0 2 1 1 0 3 2 1 0 4 6 2 0 5 1 1 0 6 5 1 0 7 1 2 0 8 2 2 0 9 3 2 0 10 7 1 0 11 6 1 0 12 10 2 0 13 17 1 0 14 15 1 0 15 11 1 0 16 18 1 0 17 19 2 0 18 14 2 0 19 14 1 0 20 10 1 0 21 13 1 0 12 8 1 0 3 4 1 0 16 13 2 0 M END > 51776 > J. Med. Chem. 42(11)-1999 1881-1893 > ALR2 > 4.3871 $$$$ SciTegic07090714142D 21 23 0 0 0 0 999 V2000 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -3.6217 1.4865 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -0.9982 -3.0140 0.0000 C 0 0 -5.9598 1.3162 0.0000 O 0 0 -4.9050 -0.4745 0.0000 O 0 0 2.0907 -2.3426 0.0000 C 0 0 -2.2894 -3.7767 0.0000 C 0 0 0.3086 -3.7509 0.0000 C 0 0 0.3235 -5.2508 0.0000 C 0 0 -2.2745 -5.2767 0.0000 C 0 0 -0.9680 -6.0137 0.0000 C 0 0 2 1 1 0 3 5 1 0 4 3 1 0 5 1 1 0 6 2 1 0 7 1 2 0 8 3 1 0 9 7 1 0 10 2 2 0 11 8 1 0 12 5 2 0 13 6 1 0 14 11 2 0 15 11 1 0 16 10 1 0 17 13 2 0 18 13 1 0 19 18 2 0 20 17 1 0 21 19 1 0 10 9 1 0 4 6 2 0 20 21 2 0 M END > 51787 > J. Med. Chem. 42(11)-1999 1894-1900 > ALR2 > 4.8955 $$$$ SciTegic07090714142D 21 23 0 0 0 0 999 V2000 3.3372 -5.2929 0.0000 N 0 0 1.8372 -5.2877 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.1285 -6.2561 0.0000 O 0 0 4.9460 -3.4943 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 2 2 0 8 4 2 0 9 6 1 0 10 11 1 0 11 12 1 0 12 9 2 0 13 10 1 0 14 15 2 0 15 9 1 0 16 14 1 0 17 13 2 0 18 13 1 0 19 18 2 0 20 17 1 0 21 19 1 0 3 5 1 0 16 11 2 0 21 20 2 0 M END > 76996 > Bioorg. Med. Chem. 10(4)-2002 1077-1084 > ALR2 > 5.2118 $$$$ SciTegic07090714142D 22 24 0 0 0 0 999 V2000 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -5.1917 -8.2569 0.0000 C 0 0 -5.2025 -5.2568 0.0000 C 0 0 -6.4935 -7.5116 0.0000 C 0 0 -3.8954 -7.5022 0.0000 C 0 0 -6.4988 -6.0116 0.0000 C 0 0 -3.9008 -6.0022 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 -5.1874 -9.4569 0.0000 O 0 0 -3.9067 -3.0027 0.0000 C 0 0 -5.2049 -3.7560 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 6 2 0 5 1 1 0 6 5 1 0 7 1 2 0 8 2 2 0 9 3 2 0 10 7 1 0 11 10 2 0 12 15 1 0 13 22 1 0 14 16 1 0 15 17 2 0 16 13 2 0 17 13 1 0 18 6 1 0 19 10 1 0 20 12 1 0 21 18 1 0 22 21 1 0 11 8 1 0 3 4 1 0 14 12 2 0 M END > 51777 > J. Med. Chem. 42(11)-1999 1881-1893 > ALR2 > 4.5324 $$$$ SciTegic07090714142D 22 25 0 0 0 0 999 V2000 -5.0649 -0.0074 0.0000 S 0 0 -3.5656 0.0000 0.0000 C 0 0 -5.8227 1.2881 0.0000 C 0 0 -2.7404 1.2145 0.0000 N 0 0 -7.3226 1.2796 0.0000 N 0 0 -2.7404 -1.1989 0.0000 C 0 0 -1.2923 0.7474 0.0000 C 0 0 -1.2923 -0.7474 0.0000 C 0 0 -8.0800 2.5744 0.0000 N 0 0 -5.0800 2.5913 0.0000 C 0 0 0.0000 1.4947 0.0000 C 0 0 -7.3373 3.8776 0.0000 C 0 0 1.3235 0.7785 0.0000 C 0 0 1.3235 -0.7629 0.0000 C 0 0 0.0000 -1.5103 0.0000 C 0 0 -5.6594 -1.0499 0.0000 O 0 0 -4.4596 -1.0436 0.0000 O 0 0 -5.8373 3.8861 0.0000 C 0 0 2.7715 1.2145 0.0000 O 0 0 2.7715 -1.2301 0.0000 O 0 0 3.5967 0.0000 0.0000 C 0 0 -7.9432 4.9134 0.0000 O 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 2 0 6 2 2 0 7 4 1 0 8 6 1 0 9 5 1 0 10 3 1 0 11 7 1 0 12 18 1 0 13 11 2 0 14 15 2 0 15 8 1 0 16 1 2 0 17 1 2 0 18 10 2 0 19 13 1 0 20 14 1 0 21 20 1 0 22 12 2 0 7 8 2 0 12 9 1 0 13 14 1 0 21 19 1 0 M END > 162328 > J. Med. Chem. 48(20)-2005 6326-6339 > ALR2 > 5.4202 $$$$ SciTegic07090714142D 22 24 0 0 0 0 999 V2000 2.5988 -1.5004 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 3.8990 -0.7508 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2.5984 -2.7004 0.0000 O 0 0 1.5595 -2.1002 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 5.1966 -3.0024 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 3.9000 0.7492 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 3.8983 -3.7538 0.0000 C 0 0 6.4964 -3.7513 0.0000 C 0 0 5.1995 1.4984 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 6.4978 -5.2513 0.0000 C 0 0 3.8998 -5.2538 0.0000 C 0 0 5.1995 -6.0025 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 3 1 0 6 2 1 0 7 4 2 0 8 11 1 0 9 1 2 0 10 1 2 0 11 6 2 0 12 7 1 0 13 8 2 0 14 4 1 0 15 7 1 0 16 12 2 0 17 12 1 0 18 14 2 0 19 18 1 0 20 17 2 0 21 16 1 0 22 20 1 0 19 15 2 0 5 8 1 0 22 21 2 0 M END > 162296 > J. Med. Chem. 48(20)-2005 6326-6339 > ALR2 > 5.6576 $$$$ SciTegic07090714142D 22 24 0 0 0 0 999 V2000 4.9531 -1.9978 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 6.4437 -1.8466 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.9354 -0.7520 0.0000 O 0 0 7.3221 -3.0635 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -2.3383 -1.3500 0.0000 F 0 0 -2.3383 1.3500 0.0000 O 0 0 8.8147 -2.9144 0.0000 C 0 0 6.7051 -4.4308 0.0000 C 0 0 7.5807 -5.6488 0.0000 C 0 0 9.6903 -4.1323 0.0000 C 0 0 9.0732 -5.4995 0.0000 C 0 0 2 3 1 0 3 1 2 0 4 2 1 0 5 8 1 0 6 1 1 0 7 1 1 0 8 12 2 0 9 11 1 0 10 7 2 0 11 4 2 0 12 4 1 0 13 6 2 0 14 6 1 0 15 9 1 0 16 8 1 0 17 5 1 0 18 14 2 0 19 14 1 0 20 19 2 0 21 18 1 0 22 20 1 0 2 10 1 0 22 21 2 0 9 5 2 0 M END > 129583 > J. Med. Chem. 47(10)-2004 2706-2709 > ALR2 > 6.4023 $$$$ SciTegic07090714142D 23 25 0 0 0 0 999 V2000 3.3372 -5.2929 0.0000 N 0 0 1.8372 -5.2877 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 N 0 0 1.1285 -6.2561 0.0000 O 0 0 4.9460 -3.4943 0.0000 O 0 0 -2.5973 1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -5.1924 6.0070 0.0000 C 0 0 -7.5307 5.8571 0.0000 O 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 10 2 0 8 2 2 0 9 4 2 0 10 13 1 0 11 6 1 0 12 7 1 0 13 19 1 0 14 21 1 0 15 11 2 0 16 11 1 0 17 12 2 0 18 12 1 0 19 16 2 0 20 15 1 0 21 18 2 0 22 17 1 0 23 14 1 0 3 5 1 0 13 20 2 0 14 22 2 0 M END > 77004 > Bioorg. Med. Chem. 10(4)-2002 1077-1084 > ALR2 > 4.6396 $$$$ SciTegic07090714142D 23 26 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -7.8207 0.7384 0.0000 C 0 0 -6.5260 1.4899 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 -7.8175 -0.7588 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -6.5194 -1.5046 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -5.2064 -0.7531 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 -9.1188 1.4842 0.0000 C 0 0 -9.1122 -1.5103 0.0000 C 0 0 -10.4136 0.7327 0.0000 C 0 0 -10.4103 -0.7645 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 6 1 0 5 4 2 0 6 1 1 0 7 1 2 0 8 2 2 0 9 3 2 0 10 11 2 0 11 13 1 0 12 4 1 0 13 12 1 0 14 16 2 0 15 7 1 0 16 18 1 0 17 15 2 0 18 13 2 0 19 15 1 0 20 10 1 0 21 14 1 0 22 20 2 0 23 21 2 0 17 8 1 0 3 5 1 0 10 14 1 0 22 23 1 0 M END > 51780 > J. Med. Chem. 42(11)-1999 1881-1893 > ALR2 > 4.6523 $$$$ SciTegic07090714142D 23 25 0 0 0 0 999 V2000 3.3372 -5.2929 0.0000 N 0 0 1.8372 -5.2877 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 C 0 0 1.3786 -3.8595 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 -1.3039 3.7494 0.0000 N 0 0 1.1285 -6.2561 0.0000 O 0 0 4.9460 -3.4943 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 9.4503 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 1 1 0 3 4 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 11 2 0 8 2 2 0 9 4 2 0 10 6 1 0 11 14 1 0 12 7 1 0 13 10 2 0 14 13 1 0 15 18 1 0 16 12 2 0 17 12 1 0 18 17 2 0 19 16 1 0 20 15 1 0 21 22 2 0 22 10 1 0 23 21 1 0 3 5 1 0 23 14 2 0 15 19 2 0 M END > 76999 > Bioorg. Med. Chem. 10(4)-2002 1077-1084 > ALR2 > 5.7305 $$$$ SciTegic07090714142D 23 26 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.2412 -4.2692 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.7467 -1.9163 0.0000 S 0 0 2.1812 2.6271 0.0000 C 0 0 5.7273 -4.1223 0.0000 C 0 0 6.0413 -2.6606 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.0244 4.0756 0.0000 O 0 0 4.4505 2.0415 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 6.8321 -5.1428 0.0000 C 0 0 7.4678 -2.1838 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 8.2764 -4.6699 0.0000 C 0 0 8.5904 -3.2082 0.0000 C 0 0 2 1 1 0 3 2 2 0 4 7 1 0 5 4 2 0 6 8 2 0 7 1 1 0 8 1 1 0 9 4 1 0 10 3 1 0 11 5 1 0 12 9 1 0 13 10 1 0 14 13 2 0 15 13 1 0 16 6 1 0 17 8 1 0 18 11 1 0 19 12 1 0 20 21 1 0 21 17 2 0 22 18 2 0 23 19 2 0 6 3 1 0 20 16 2 0 12 11 2 0 22 23 1 0 M END > 156211 > J. Med. Chem. 35(12)-1992 2155-2162 > ALR2 > 6.1675 $$$$ SciTegic07090714142D 24 26 0 0 0 0 999 V2000 2.5972 1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 O 0 0 3.4641 1.0046 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 5.1971 -1.5054 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1982 1.4946 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 6.4964 -0.7559 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5806 -7.2040 0.0000 O 0 0 7.5365 1.3437 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 3 2 0 3 1 1 0 4 2 1 0 5 1 2 0 6 1 2 0 7 4 1 0 8 4 1 0 9 7 1 0 10 8 1 0 11 8 2 0 12 7 2 0 13 16 2 0 14 17 2 0 15 2 1 0 16 11 1 0 17 12 1 0 18 10 2 0 19 9 2 0 20 14 1 0 21 13 1 0 22 3 1 0 23 24 1 0 24 22 2 0 23 15 2 0 18 13 1 0 14 19 1 0 M END > 78994 > Bioorg. Med. Chem. 10(12)-2002 3923-3931 > ALR2 > 4.1612 $$$$ SciTegic07090714142D 25 27 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 -3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 -5.2003 -1.4932 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -6.4994 -0.7433 0.0000 C 0 0 -5.2004 -2.9933 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -6.4995 -3.7433 0.0000 C 0 0 -7.7985 -1.4932 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -7.7985 -2.9932 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 2 2 0 7 1 1 0 8 4 1 0 9 7 1 0 10 3 2 0 11 6 1 0 12 9 2 0 13 8 1 0 14 9 1 0 15 13 1 0 16 11 2 0 17 11 1 0 18 15 2 0 19 15 1 0 20 17 2 0 21 16 1 0 22 19 2 0 23 18 1 0 24 20 1 0 25 22 1 0 6 5 1 0 21 24 2 0 23 25 2 0 M END > 51811 > J. Med. Chem. 42(11)-1999 1894-1900 > ALR2 > 4.3114 $$$$ SciTegic07090714142D 25 28 0 0 0 0 999 V2000 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.4915 -1.3190 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 -5.0029 1.5722 0.0000 C 0 0 0.0031 -2.8205 0.0000 C 0 0 -6.3014 0.8196 0.0000 C 0 0 -2.5030 2.7388 0.0000 O 0 0 -7.3420 1.4173 0.0000 O 0 0 2.4732 1.5389 0.0000 C 0 0 -6.2991 -0.3804 0.0000 O 0 0 1.3039 -3.5691 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.3092 -5.0691 0.0000 C 0 0 2.6004 -2.8146 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.9021 -3.5601 0.0000 C 0 0 2.6108 -5.8146 0.0000 C 0 0 3.9072 -5.0601 0.0000 C 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 2 2 0 6 4 1 0 7 1 1 0 8 6 2 0 9 7 1 0 10 6 1 0 11 3 1 0 12 10 1 0 13 4 2 0 14 12 2 0 15 7 2 0 16 12 1 0 17 11 1 0 18 9 2 0 19 17 2 0 20 17 1 0 21 15 1 0 22 21 2 0 23 20 2 0 24 19 1 0 25 23 1 0 3 9 1 0 8 5 1 0 22 18 1 0 25 24 2 0 M END > 90734 > J. Med. Chem. 44(25)-2001 4359-4369 > ALR2 > 5.2644 $$$$ SciTegic07090714142D 25 28 0 0 0 0 999 V2000 4.0872 0.0351 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 4.8529 -1.2557 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 6.3528 -1.2380 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 7.1181 -2.5281 0.0000 N 0 0 4.1183 -2.5635 0.0000 C 0 0 6.3835 -3.8359 0.0000 C 0 0 4.6752 1.0812 0.0000 O 0 0 3.4755 1.0675 0.0000 O 0 0 4.8836 -3.8536 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 6.9957 -4.8679 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.2517 3.8078 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 4.2218 4.2301 0.0000 C 0 0 1.8114 5.1995 0.0000 C 0 0 3.2965 5.4106 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 2 1 0 6 3 2 0 7 4 1 0 8 5 1 0 9 6 1 0 10 3 1 0 11 14 1 0 12 1 2 0 13 1 2 0 14 10 2 0 15 4 1 0 16 11 2 0 17 7 1 0 18 8 1 0 19 15 2 0 20 15 1 0 21 17 2 0 22 18 2 0 23 20 2 0 24 19 1 0 25 23 1 0 8 7 2 0 11 9 1 0 22 21 1 0 25 24 2 0 M END > 162342 > J. Med. Chem. 48(20)-2005 6326-6339 > ALR2 > 7.6383 $$$$ SciTegic07090714142D 25 28 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 -6.5404 1.3537 0.0000 N 0 0 -3.9122 1.4966 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -5.3505 -0.7382 0.0000 S 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2907 -2.9981 0.0000 C 0 0 -7.5511 0.2543 0.0000 C 0 0 -6.8119 -1.0451 0.0000 C 0 0 -2.5870 -3.7544 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -2.5824 -4.9544 0.0000 O 0 0 -3.6288 -3.1588 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -9.0549 0.2799 0.0000 C 0 0 -7.5585 -2.3508 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 -9.8173 -1.0348 0.0000 C 0 0 -9.0781 -2.3342 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 7 1 0 6 5 2 0 7 1 1 0 8 3 1 0 9 5 1 0 10 8 2 0 11 4 1 0 12 6 1 0 13 9 1 0 14 11 1 0 15 3 2 0 16 14 2 0 17 14 1 0 18 8 1 0 19 10 1 0 20 12 1 0 21 13 1 0 22 18 2 0 23 22 1 0 24 20 2 0 25 21 2 0 10 4 1 0 13 12 2 0 23 19 2 0 24 25 1 0 M END > 156209 > J. Med. Chem. 35(12)-1992 2155-2162 > ALR2 > 7.7212 $$$$ SciTegic07090714142D 26 28 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -7.8007 -1.4864 0.0000 N 0 0 4.9395 -1.3433 0.0000 O 0 0 -6.4990 -0.7410 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 -5.2003 -1.4932 0.0000 C 0 0 -3.8990 -0.7455 0.0000 C 0 0 -9.0971 -0.7319 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -6.4939 0.7591 0.0000 C 0 0 -9.0919 0.7681 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -7.7903 1.5136 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 2 2 0 7 1 1 0 8 7 1 0 9 3 2 0 10 6 1 0 11 4 1 0 12 14 1 0 13 8 2 0 14 16 1 0 15 8 1 0 16 17 1 0 17 11 1 0 18 12 2 0 19 10 1 0 20 10 2 0 21 14 2 0 22 25 2 0 23 20 1 0 24 19 2 0 25 21 1 0 26 23 2 0 6 5 1 0 24 26 1 0 18 22 1 0 M END > 51813 > J. Med. Chem. 42(11)-1999 1894-1900 > ALR2 > 3.8041 $$$$ SciTegic07090714142D 26 29 0 0 0 0 999 V2000 3.0746 1.1530 0.0000 S 0 0 2.4524 2.5256 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 3.2328 -2.1163 0.0000 C 0 0 3.4285 0.0064 0.0000 O 0 0 3.8650 2.0559 0.0000 O 0 0 3.1918 3.8285 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.1466 3.2508 0.0000 O 0 0 3.2227 -3.3163 0.0000 O 0 0 4.2772 -1.5254 0.0000 O 0 0 2.4327 5.1232 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 3.1712 6.4288 0.0000 C 0 0 0.9327 5.1101 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 0.1713 6.4025 0.0000 C 0 0 2.4098 7.7212 0.0000 C 0 0 0.9099 7.7081 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 2 0 6 3 1 0 7 6 2 0 8 5 1 0 9 6 1 0 10 1 2 0 11 1 2 0 12 2 1 0 13 7 1 0 14 4 2 0 15 9 2 0 16 9 1 0 17 12 1 0 18 8 2 0 19 13 2 0 20 17 2 0 21 17 1 0 22 18 1 0 23 19 1 0 24 21 2 0 25 20 1 0 26 24 1 0 4 5 1 0 13 8 1 0 23 22 2 0 26 25 2 0 M END > 163001 > J. Med. Chem. 48(22)-2005 6897-6907 > ALR2 > 4.1675 $$$$ SciTegic07090714142D 28 30 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 0.0000 -3.0008 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 2.5956 -2.7031 0.0000 O 0 0 2.5951 3.0039 0.0000 C 0 0 2.5847 6.0040 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 2.5805 7.2040 0.0000 Br 0 0 3.8915 3.7585 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 3.8863 5.2585 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 2 4 1 0 3 1 2 0 4 6 2 0 5 3 1 0 6 1 1 0 7 2 1 0 8 3 1 0 9 1 1 0 10 7 1 0 11 5 2 0 12 6 1 0 13 10 2 0 14 9 2 0 15 8 1 0 16 21 2 0 17 10 1 0 18 16 1 0 19 15 1 0 20 15 2 0 21 20 1 0 22 19 2 0 23 9 1 0 24 12 1 0 25 12 2 0 26 25 1 0 27 24 2 0 28 26 2 0 5 2 1 0 28 27 1 0 22 16 1 0 M END > 51808 > J. Med. Chem. 42(11)-1999 1894-1900 > ALR2 > 3.8761 $$$$ SciTegic07090714142D 28 31 0 0 0 0 999 V2000 -3.8968 0.7501 0.0000 N 0 0 -3.8968 -0.7501 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.6009 -3.0010 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -5.1981 1.4978 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 -6.4967 0.7456 0.0000 C 0 0 -7.7984 1.4910 0.0000 C 0 0 -3.9017 -3.7496 0.0000 C 0 0 -9.0949 0.7365 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 -6.4916 -0.7545 0.0000 C 0 0 -3.9042 -4.9495 0.0000 O 0 0 -9.0897 -0.7635 0.0000 C 0 0 -7.8026 2.6910 0.0000 F 0 0 -4.9399 -3.1477 0.0000 O 0 0 -7.7881 -1.5090 0.0000 C 0 0 -10.1268 -1.3671 0.0000 Br 0 0 2.5978 1.5002 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 4 2 0 7 5 1 0 8 4 1 0 9 1 1 0 10 6 1 0 11 9 1 0 12 11 2 0 13 7 1 0 14 12 1 0 15 8 2 0 16 15 1 0 17 3 2 0 18 11 1 0 19 13 2 0 20 23 1 0 21 12 1 0 22 13 1 0 23 18 2 0 24 20 1 0 25 15 1 0 26 16 1 0 27 28 1 0 28 25 2 0 6 5 1 0 20 14 2 0 16 10 2 0 27 26 2 0 M END > 156235 > J. Med. Chem. 35(12)-1992 2155-2162 > ALR2 > 6.3768 $$$$ SciTegic07090714142D 29 33 0 0 0 0 999 V2000 -3.8968 0.7501 0.0000 N 0 0 -3.8968 -0.7501 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -6.4967 0.7456 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -7.8263 1.3545 0.0000 N 0 0 -5.1981 1.4978 0.0000 C 0 0 -6.6360 -0.7371 0.0000 S 0 0 -2.6009 -3.0010 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 -8.8368 0.2550 0.0000 C 0 0 -8.0974 -1.0443 0.0000 C 0 0 -3.9017 -3.7496 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 -3.9042 -4.9495 0.0000 O 0 0 -4.9399 -3.1477 0.0000 O 0 0 -10.3406 0.2803 0.0000 C 0 0 -8.8437 -2.3501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 -11.1028 -1.0345 0.0000 C 0 0 -10.3634 -2.3338 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 2 2 0 6 9 1 0 7 4 2 0 8 6 2 0 9 1 1 0 10 6 1 0 11 5 1 0 12 4 1 0 13 7 1 0 14 8 1 0 15 10 1 0 16 11 1 0 17 12 2 0 18 17 1 0 19 3 2 0 20 16 2 0 21 16 1 0 22 14 1 0 23 15 1 0 24 18 1 0 25 17 1 0 26 22 2 0 27 23 2 0 28 25 2 0 29 28 1 0 7 5 1 0 15 14 2 0 18 13 2 0 26 27 1 0 29 24 2 0 M END > 156236 > J. Med. Chem. 35(12)-1992 2155-2162 > ALR2 > 7.3372 $$$$