mol_97 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3700 0.3415 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.4442 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.6213 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 1.8867 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 3.1602 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 0.7657 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 2.1792 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 1.1384 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 0.9517 -2.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.6618 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -1.6073 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -2.2273 2.6317 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 -1.8336 2.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -0.8439 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -0.1051 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -1.8385 0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -0.9653 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -0.8302 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.2779 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.7866 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -0.5105 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -0.5852 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.6547 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 0.3911 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.8479 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 2 3 1 0 2 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 12 1 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 21 22 1 0 21 24 1 0 24 25 1 0 1 8 1 0 1 17 1 0 10 14 1 0 18 23 1 0 M END > <0> (1) 0 > <3.00> (1) 22.00 > (1) C/12=C(/CC(C)(C)CC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)OC > (1) None > (1) Scaffold_08 > (1) mol_97 > (1) simscreen $$$$ mol_98 32 36 0 0 0 0 0 0 0 0999 V2000 0.6360 1.3765 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 1.8131 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.7706 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 3.9796 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 5.1584 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 4.3109 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 3.7911 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 2.3582 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 2.1330 -1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 1.1780 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 -0.1063 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.4165 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 0.6295 0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.5170 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 2.6609 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -1.6538 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -2.1284 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 -3.2444 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -3.9483 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -3.5746 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -2.5726 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 -0.4935 -0.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 0.2029 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -0.7682 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -0.9177 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -1.3209 -1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -1.9965 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -2.4372 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -1.7884 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -2.2664 0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -2.9904 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 -1.2558 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 2 3 1 0 2 10 1 0 10 11 2 0 13 14 2 0 14 15 1 0 12 13 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 11 12 1 0 11 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 27 28 1 0 27 30 1 0 30 31 1 0 30 32 1 0 1 8 1 0 1 23 1 0 10 14 1 0 16 21 1 0 24 29 1 0 M END > <0> (2) 0 > <3.00> (2) -3.00 > (2) C/12=C(/CC(C)(C)CC1=O)c3c([n](nc3C)c4ccccc4)NC2c5ccc(cc5)N(C)C > (2) None > (2) Scaffold_08 > (2) mol_98 > (2) simscreen $$$$ mol_100 24 27 0 0 0 0 0 0 0 0999 V2000 1.2014 -0.7717 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.2526 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 -1.1123 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -2.5172 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -2.8522 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -2.2230 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -2.9298 0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 1.1545 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 1.9558 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 3.2052 0.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 3.1342 0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 1.8216 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 1.2084 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.3666 0.9617 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -0.0356 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -0.1918 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 0.9227 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 0.9994 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.1573 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -1.3318 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -1.2948 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 -0.0852 -0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 1.2206 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -1.2337 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 2 3 1 0 2 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 10 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 19 20 1 0 19 22 1 0 22 23 1 0 22 24 1 0 1 6 1 0 1 15 1 0 8 12 1 0 16 21 1 0 M END > <0> (3) 0 > <3.00> (3) 5.00 > (3) C/12=C(/CCCC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)N(C)C > (3) None > (3) Scaffold_08 > (3) mol_100 > (3) simscreen $$$$ mol_106 18 21 0 0 0 0 0 0 0 0999 V2000 2.6519 1.0921 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -0.2594 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -0.6229 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 0.7498 -0.2093 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 1.8542 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -1.0928 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -2.3883 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -0.6706 0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 0.6835 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 1.5048 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 0.8669 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.2614 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -1.1628 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -0.3299 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -0.5035 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 -0.0296 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 0.4447 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 0.1249 0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 2 3 1 0 2 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 1 5 1 0 1 10 1 0 8 13 1 0 14 18 1 0 M END > <0> (4) 0 > <3.00> (4) 30.00 > (4) C/12=C(CSC1)\C(=O)[n]3c(N2)cc(n3)c4ccc[o]4 > (4) None > (4) Scaffold_10 > (4) mol_106 > (4) simscreen $$$$ mol_117 21 24 0 0 0 0 0 0 0 0999 V2000 -0.1502 -0.0887 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -1.2673 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5417 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -2.5388 0.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -0.5917 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -0.3453 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 0.8564 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 1.6275 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 1.3152 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 0.3359 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 0.5599 -1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -2.1008 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -1.3641 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -1.8544 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -1.6539 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 0.0914 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 0.9151 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 2.2906 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 2.8156 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 1.9482 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 0.5908 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 2 3 1 0 2 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 1 21 1 0 1 11 1 0 5 10 1 0 16 21 1 0 M END > <0> (5) 0 > <3.00> (5) 16.00 > (5) C/12=C(\C(=O)c3ccccc3N2)CC(C)(C)c4ccccc14 > (5) None > (5) Scaffold_00 > (5) mol_117 > (5) simscreen $$$$ mol_132 15 17 0 0 0 0 0 0 0 0999 V2000 1.5405 -0.6036 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 0.7109 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 1.3714 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -0.0261 0.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -1.3369 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 1.3415 -0.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 0.8613 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -0.5057 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -1.1822 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -2.4817 0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -0.7398 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -2.0666 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 0.4466 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 1.4015 -0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 2.8092 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 2 3 1 0 2 6 1 0 6 7 1 0 7 8 2 0 9 10 2 0 8 9 1 0 8 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 1 9 1 0 1 5 1 0 7 14 1 0 M END > <0> (6) 0 > <3.00> (6) 11.00 > (6) C/12=C(\CSC2)Nc3c(C1=O)c(C)n[n]3C > (6) None > (6) Scaffold_08 > (6) mol_132 > (6) simscreen $$$$ mol_133 19 22 0 0 0 0 0 0 0 0999 V2000 -3.0311 -0.0065 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 0.5492 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 0.7730 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2795 1.1161 0.4443 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 0.7509 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.1375 1.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -0.4324 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 -0.4540 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -0.6044 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -1.1384 -0.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.8610 -0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -0.7135 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -1.3553 -1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -0.0890 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 1.2543 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 1.6019 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 0.8571 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 -0.4365 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -0.9491 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 2 3 1 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 9 10 2 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 1 12 1 0 1 5 1 0 7 11 1 0 14 19 1 0 M END > <0> (7) 0 > <3.00> (7) 25.00 > (7) C/12=C(\CSC2)Nc3cc(n[n]3C1=O)c4ccccc4 > (7) None > (7) Scaffold_10 > (7) mol_133 > (7) simscreen $$$$ mol_134 12 13 0 0 0 0 0 0 0 0999 V2000 0.3133 0.6180 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -0.7065 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -1.0376 -0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -0.1150 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 0.9932 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -0.2409 0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.3502 -0.5897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -0.8357 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -1.5842 0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.5252 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 1.2204 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.5134 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 4 5 1 0 4 6 2 0 2 3 1 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 1 11 1 0 1 5 1 0 M END > <0> (8) 0 > <3.00> (8) 19.39 > (8) C/12=C(\NC(N2)=O)NC(=O)NC1=O > (8) None > (8) Scaffold_12 > (8) mol_134 > (8) simscreen $$$$ mol_151 30 32 0 0 0 0 0 0 0 0999 V2000 -0.9853 -0.9335 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 -1.5482 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -1.1793 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -1.1574 2.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -0.7884 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -0.6001 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -0.1243 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -0.4937 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 0.2583 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 1.5551 0.7636 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3269 -0.5472 1.5644 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 0.4654 2.6346 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 0.1130 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 0.3295 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.3249 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -0.1930 -1.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 0.7512 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 1.5098 -2.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 0.4611 -1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 1.4700 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 2.2969 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 3.5996 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 1.7024 0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 2.1574 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 -0.6392 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 -1.4196 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -2.1693 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -1.4971 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 -2.4983 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 -1.8691 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 7 8 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 19 20 1 0 19 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 1 25 1 0 1 16 1 0 5 15 1 0 M END > <0> (9) 0 > <3.00> (9) -40.07 > (9) C/12=C\C(=O)c3cc(OC(F)(F)F)ccc3N2C(=O)/C(CC(=O)OC)=C\1C(=O)OCC > (9) None > (9) Scaffold_00 > (9) mol_151 > (9) simscreen $$$$ mol_221 20 22 0 0 0 0 0 0 0 0999 V2000 3.1912 -2.7944 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -1.9923 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 -2.3167 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -0.7639 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -0.2943 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 1.2220 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 1.7904 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 1.8298 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.0480 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 1.0038 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.1818 0.4979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 0.6891 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -0.0363 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -1.3625 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -1.4101 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 0.4956 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 1.8239 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 1.8724 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 0.5688 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -0.1915 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 7 8 1 0 4 5 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 14 15 2 0 13 14 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 3 15 1 0 11 15 1 0 16 20 1 0 M END > <0> (10) 0 > <3.00> (10) 10.00 > (10) C/C(N1)=C(CCCC)/C(=O)[n]2nc(cc12)c3ccc[o]3 > (10) None > (10) Scaffold_10 > (10) mol_221 > (10) simscreen $$$$ mol_235 29 32 0 0 0 0 0 0 0 0999 V2000 3.2601 0.9288 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 0.3913 2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 0.4750 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 1.0086 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 1.9549 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 -0.1013 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 0.0436 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 -0.9954 -2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 1.3047 -2.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.1340 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 0.0635 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 0.9471 -1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 -0.2809 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -0.8494 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.5746 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -1.1511 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 -0.6921 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -1.2991 -0.8977 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 0.7528 -1.4644 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -1.0528 -2.9716 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.1465 -1.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -1.9372 -0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -2.3648 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.1768 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 1.5253 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 2.2815 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 1.7553 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 0.3763 2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -0.4063 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 7 8 2 0 7 9 1 0 6 7 1 0 6 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 17 18 1 0 17 19 1 0 17 20 1 0 16 17 1 0 16 21 2 0 21 22 1 0 22 23 1 0 15 16 1 0 15 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 1 5 1 0 1 10 1 0 14 22 1 0 24 29 1 0 M END > <0> (11) 0 > <3.00> (11) 28.00 > (11) C12/C=C\C(C1)C(C(=O)O)C2C(=O)Nc3c(c(C(F)(F)F)n[n]3C)c4ccccc4 > (11) None > (11) Scaffold_08 > (11) mol_235 > (11) simscreen $$$$ mol_280 28 32 0 0 0 0 0 0 0 0999 V2000 2.7540 1.1975 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 0.6436 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 1.0999 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -0.2153 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.8505 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -1.9564 1.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 0.1889 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -0.3641 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 0.8030 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 1.6934 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 1.1554 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -0.3347 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.7243 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -0.3866 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -1.4390 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -1.7319 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 -1.1809 0.2316 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -3.2028 0.6210 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 -1.4212 2.0419 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 -2.2394 -1.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.8676 -1.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -2.8096 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.9690 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 1.3581 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 2.6454 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 3.6380 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 3.2871 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 2.0448 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 4 5 1 0 4 13 1 0 13 14 2 0 16 17 1 0 16 18 1 0 16 19 1 0 15 16 1 0 15 20 2 0 20 21 1 0 21 22 1 0 14 15 1 0 14 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 1 7 1 0 1 11 1 0 8 12 1 0 13 21 1 0 23 28 1 0 M END > <0> (12) 0 > <3.00> (12) 21.00 > (12) C12C(=O)N(C(=O)C1C3/C=C\C2C3)c4c(c(C(F)(F)F)n[n]4C)c5ccccc5 > (12) None > (12) Scaffold_08 > (12) mol_280 > (12) simscreen $$$$ mol_749 27 29 0 0 0 0 0 0 0 0999 V2000 -2.9304 3.0873 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 3.5352 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 2.7318 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 1.4977 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 0.8132 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -0.4785 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -1.8241 0.1653 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3379 -1.2340 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 -2.8633 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 -2.4949 -1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.6693 -0.0764 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 0.9784 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 1.6125 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.5633 -0.6939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 0.9020 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 0.8356 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -0.3174 -0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 -0.8800 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -2.2532 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -2.8133 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 -2.0784 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 -0.6947 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -0.1080 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 0.1008 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 0.1346 -1.7822 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 1.4605 0.1938 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -0.5437 0.1718 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 9 2 0 7 10 2 0 6 7 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 1 13 1 0 5 13 1 0 18 23 1 0 M END > <0> (13) 0 > <3.00> (13) -21.55 > (13) C1C/C=C\c2c([S](C)(=O)=O)[s]c(c12)NC(=O)Nc3cccc(c3)C(F)(F)F > (13) None > (13) Scaffold_04 > (13) mol_749 > (13) simscreen $$$$ mol_922 14 16 0 0 0 0 0 0 0 0999 V2000 3.7801 0.7091 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.1522 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.6756 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.8036 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -0.0075 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 0.2262 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 -1.3012 0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.7918 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -0.8362 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -1.8918 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 0.1841 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 1.3803 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 2.7029 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 1.2572 -1.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 2 0 4 5 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 1 3 1 0 6 14 1 0 6 8 1 0 M END > <0> (14) 0 > <3.00> (14) 8.00 > (14) C1CC1c(cc23)n[n]3C(=O)/C=C(/C)N2 > (14) None > (14) Scaffold_10 > (14) mol_922 > (14) simscreen $$$$ mol_923 16 18 0 0 0 0 0 0 0 0999 V2000 4.1488 1.3040 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 0.8081 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -0.0930 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -0.3635 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 0.4180 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.2205 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -1.2408 0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -0.9295 0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.3635 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -2.6082 1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.6242 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 0.5513 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 0.9864 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 1.0934 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 0.5378 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 1.3032 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 2 0 4 5 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 1 3 1 0 6 13 1 0 6 8 1 0 M END > <0> (15) 0 > <3.00> (15) 12.00 > (15) C1CC1c(cc23)n[n]3C(=O)/C=C(N2)/COC > (15) None > (15) Scaffold_10 > (15) mol_923 > (15) simscreen $$$$ mol_2674 25 27 0 0 0 0 0 0 0 0999 V2000 3.6680 1.5155 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 1.3388 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 0.0244 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 -1.0197 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -2.3357 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -0.6806 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.5744 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 0.6117 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 1.6904 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.5740 1.2871 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 1.9600 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 0.8499 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -0.4899 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -1.6409 -1.0352 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.3486 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -1.3059 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -2.4712 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -2.6141 -2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -1.3283 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.1470 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 0.0663 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 1.1738 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -1.0916 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 0.9878 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 2.1065 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 11 12 1 0 8 9 1 0 8 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 17 18 1 0 16 17 1 0 16 19 1 0 19 20 2 0 21 22 2 0 21 23 1 0 20 21 1 0 20 24 1 0 24 25 2 0 1 7 1 0 12 24 1 0 12 15 2 0 M END > <0> (16) 0 > <3.00> (16) 17.21 > (16) C1CNC(C)CN1c(c(F)cc23)c(F)c3N(CC)/C=C(/C(=O)O)C2=O > (16) None > (16) Scaffold_00 > (16) mol_2674 > (16) simscreen $$$$ mol_2696 23 25 0 0 0 0 0 0 0 0999 V2000 3.5164 -0.3224 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 0.9657 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 0.9172 0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 0.4801 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -0.9076 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 -0.8264 0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -0.6041 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.1300 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -0.3147 2.8309 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 0.8609 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 0.6628 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -0.8446 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -0.3394 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -1.0588 -0.9391 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -2.4590 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -3.2196 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 -0.6519 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 0.5163 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 0.8488 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 1.1860 1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4047 1.4178 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 1.2236 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 2.3392 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 10 2 0 10 11 1 0 7 8 1 0 7 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 14 15 1 0 14 17 1 0 17 18 2 0 19 20 2 0 19 21 1 0 18 19 1 0 18 22 1 0 22 23 2 0 1 6 1 0 11 22 1 0 11 13 2 0 M END > <0> (17) 0 > <3.00> (17) 4.81 > (17) C1CNCCN1c(c(F)cc23)cc3N(CC)/C=C(/C(=O)O)C2=O > (17) None > (17) Scaffold_00 > (17) mol_2696 > (17) simscreen $$$$ mol_3283 19 21 0 0 0 0 0 0 0 0999 V2000 -4.2189 1.5244 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 0.4434 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -0.9286 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -1.1499 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -1.8001 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -2.9558 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -1.4741 1.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -0.3274 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 0.0253 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -0.3123 -0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 0.2255 -0.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.5031 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 0.1337 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -0.5761 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 0.9403 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 1.4818 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 1.8343 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 1.5839 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 0.8285 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 6 1 0 5 7 1 0 4 5 2 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 12 13 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 7 14 1 0 10 14 1 0 15 19 1 0 M END > <0> (18) 0 > <3.00> (18) 14.00 > (18) C=CCC(=C(/C)N1)\C(=O)[n]2nc(cc12)c3ccc[o]3 > (18) None > (18) Scaffold_10 > (18) mol_3283 > (18) simscreen $$$$ mol_3419 18 20 0 0 0 0 0 0 0 0999 V2000 -4.0792 1.4458 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 0.7863 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -0.4554 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 -1.1965 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 1.3668 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 2.1119 -2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 0.8888 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -0.3166 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -1.0848 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -2.3452 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -2.3885 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -1.0753 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -0.5940 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -0.4033 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 0.4335 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 1.3923 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 1.2508 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 0.1834 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 2 3 1 0 2 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 9 10 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 3 12 1 0 8 12 2 0 13 18 1 0 M END > <0> (19) 0 > <3.00> (19) 10.00 > (19) CC(/C1=O)=C(O)/Nc2[n](ncc12)c3ccccc3 > (19) None > (19) Scaffold_08 > (19) mol_3419 > (19) simscreen $$$$ mol_3502 17 18 0 0 0 0 0 0 0 0999 V2000 2.7477 -1.9366 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -1.1231 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -0.1195 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -0.7317 1.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 0.2446 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 1.0955 -0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 1.6327 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 2.6989 -1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 0.0859 1.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 0.3113 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 1.0886 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 -0.1151 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -1.0351 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -2.4933 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -0.5639 2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 0.0121 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 0.9487 -1.8097 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 2 0 5 6 1 0 5 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 15 2 0 12 13 1 0 12 16 1 0 16 17 2 0 7 11 1 0 11 17 1 0 M END > <0> (20) 50 > <3.00> (20) 30.03 > (20) CC(=O)NC(/NC1=O)=N/c(c12)[n](C(C)=O)cn2 > (20) None > (20) Scaffold_00 > (20) mol_3502 > (20) simscreen $$$$ mol_4473 25 27 0 0 0 0 0 0 0 0999 V2000 6.4884 0.4870 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 1.4317 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 2.2535 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 2.3270 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 0.6436 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 1.2640 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.5851 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -0.7321 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -1.3772 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.6544 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -1.0404 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 -0.4625 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -0.6378 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 -1.8120 0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -1.3563 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5046 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -2.0351 1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -0.4910 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 0.2149 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 -0.1593 -1.7971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 -0.4466 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 -1.4168 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 0.8579 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1679 1.2920 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 2.7695 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 5 6 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 12 13 2 0 11 12 1 0 11 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 18 19 2 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 7 10 2 0 13 20 1 0 13 15 1 0 M END > <0> (21) 0 > <3.00> (21) 20.00 > (21) CC(C)(C)c(cc1)ccc1c(cc23)n[n]3C(=O)/C(=C\N2)C(=O)OCC > (21) None > (21) Scaffold_10 > (21) mol_4473 > (21) simscreen $$$$ mol_4474 26 29 0 0 0 0 0 0 0 0999 V2000 5.9800 2.3582 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 1.2400 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1574 0.1838 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 1.7744 -1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 0.6174 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 0.1096 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -0.5426 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.2193 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -0.2539 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -0.4002 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -0.6935 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 0.0950 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.2973 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6244 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -1.4297 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -1.9958 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -2.6290 1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -1.6781 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -0.5847 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 0.1047 -0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 0.0199 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 1.1006 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 1.9748 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 1.8789 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 0.7379 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -0.2853 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 5 6 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 12 13 2 0 11 12 1 0 11 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 7 10 2 0 13 20 1 0 13 15 1 0 21 26 1 0 M END > <0> (22) 0 > <3.00> (22) 4.00 > (22) CC(C)(C)c(cc1)ccc1c(cc23)n[n]3C(=O)/C=C(N2)/c4ccccc4 > (22) None > (22) Scaffold_10 > (22) mol_4474 > (22) simscreen $$$$ mol_4486 19 20 0 0 0 0 0 0 0 0999 V2000 -4.7067 1.3596 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 0.0697 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 -1.0637 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -0.0226 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 0.0562 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.7506 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 0.4876 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -0.5957 1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -0.2441 0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -0.6388 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.2938 1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -0.5324 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.2368 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.4566 -2.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -0.4791 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -0.6859 -2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 0.4966 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 0.7345 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -0.0798 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 5 6 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 12 13 2 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 7 14 1 0 7 9 1 0 M END > <0> (23) 0 > <3.00> (23) 23.00 > (23) CC(C)(C)c(cc12)n[n]2C(=O)/C(=C\N1)C(=O)OCC > (23) None > (23) Scaffold_10 > (23) mol_4486 > (23) simscreen $$$$ mol_4488 15 16 0 0 0 0 0 0 0 0999 V2000 -2.9008 2.1026 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 0.6364 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 0.5114 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -0.1890 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 0.2638 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 1.1397 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 0.5164 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.9428 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -0.7574 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -1.5863 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -2.8645 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.0486 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 0.2864 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 0.9122 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 1.0197 -0.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 5 6 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 7 15 1 0 7 9 1 0 M END > <0> (24) 0 > <3.00> (24) 9.00 > (24) CC(C)(C)c(cc12)n[n]2C(=O)/C=C(/C)N1 > (24) None > (24) Scaffold_10 > (24) mol_4488 > (24) simscreen $$$$ mol_4489 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9378 1.8996 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 0.3947 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.1513 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 -0.1770 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 0.0996 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 1.0345 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 0.3583 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 -1.0969 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.9400 -0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 -1.7417 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -2.9375 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -1.2581 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 0.0243 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 0.7502 0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 0.7260 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 1.3661 1.1268 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -0.1740 -0.6605 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 1.8233 -1.1049 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 5 6 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 7 14 1 0 7 9 1 0 M END > <0> (25) 100 > <3.00> (25) 60.96 > (25) CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/C(F)(F)F > (25) None > (25) Scaffold_10 > (25) mol_4489 > (25) simscreen $$$$ mol_4495 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3957 2.0162 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 1.1542 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3924 0.2068 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 1.9863 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 0.4534 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 1.1455 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 0.2366 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.8583 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -0.9800 0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -2.0435 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -3.2392 0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -1.8421 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -0.6302 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 0.3256 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -0.3778 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 1.0452 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 1.4013 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 5 6 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 7 14 1 0 7 9 1 0 M END > <0> (26) 0 > <3.00> (26) 21.00 > (26) CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/COC > (26) None > (26) Scaffold_10 > (26) mol_4495 > (26) simscreen $$$$ mol_4503 28 30 0 0 0 0 0 0 0 0999 V2000 6.3310 1.7691 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 0.3347 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 -0.5902 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 0.1885 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 0.0702 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -0.2451 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -0.1552 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 0.7006 -1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.3360 -0.8909 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 0.6195 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 1.0399 -2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 0.9169 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 0.2232 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -0.2617 0.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -0.1033 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 0.9414 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 0.8219 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 1.9835 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 1.8896 -0.4465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 1.8571 1.9621 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 3.2667 0.5342 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -0.3523 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -1.4324 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -1.3324 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -2.7866 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -3.2573 -1.5454 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 -2.7385 -1.1857 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -3.7040 0.5677 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 5 6 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 20 1 0 18 21 1 0 17 18 1 0 17 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 7 14 1 0 7 9 1 0 15 24 1 0 M END > <0> (27) 100 > <3.00> (27) 62.56 > (27) CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/c3cc(C(F)(F)F)cc(c3)C(F)(F)F > (27) None > (27) Scaffold_10 > (27) mol_4503 > (27) simscreen $$$$ mol_4517 20 22 0 0 0 0 0 0 0 0999 V2000 -4.3368 1.5108 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 0.2114 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 0.4086 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -0.9224 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 -0.1001 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 0.8226 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 0.1593 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -1.2413 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -1.1090 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -1.8692 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -3.1284 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 -1.3119 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -0.0812 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 0.5528 -0.6585 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 0.5219 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 1.8416 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 2.3423 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 1.5323 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 0.1761 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -0.3160 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 5 6 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 7 14 1 0 7 9 1 0 15 20 1 0 M END > <0> (28) 0 > <3.00> (28) 13.00 > (28) CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/c3ccccc3 > (28) None > (28) Scaffold_10 > (28) mol_4517 > (28) simscreen $$$$ mol_5547 26 29 0 0 0 0 0 0 0 0999 V2000 0.0717 -4.1846 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -3.3600 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.8090 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.5555 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.3106 -0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -2.7344 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -1.8415 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -0.5288 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.3195 1.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -0.1002 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 1.2482 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.2171 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 2.4927 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 3.3314 1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 1.6824 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 3.0818 -0.4620 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 0.7555 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -0.5547 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -0.9813 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 1.0521 -0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 1.4284 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 1.7389 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 0.5685 0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 0.9817 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -0.3939 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 0.4561 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 2 3 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 12 13 2 0 12 14 1 0 11 12 1 0 11 15 1 0 15 16 1 0 15 17 2 0 18 19 2 0 17 18 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 4 18 1 0 5 19 1 0 10 19 1 0 20 26 1 0 M END > <0> (29) 0 > <3.00> (29) -6.60 > (29) CC(CO1)N2/C=C\C(=O)c3c(C(=O)O)c(F)c(c1c23)N4CCN(C)CC4 > (29) None > (29) Scaffold_00 > (29) mol_5547 > (29) simscreen $$$$ mol_5895 21 23 0 0 0 0 0 0 0 0999 V2000 6.0649 -1.1242 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 0.0277 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 0.4221 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.4312 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -0.0837 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -0.5908 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -0.3387 -0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -1.2601 -1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.9088 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 1.0743 2.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 1.3086 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 0.5473 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 2.2310 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 1.9735 0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 0.8311 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -0.0869 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -0.5946 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -1.2949 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -1.3276 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9981 -0.9124 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -0.6441 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 8 1 0 5 6 2 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 7 12 1 0 12 15 1 0 16 21 1 0 M END > <0> (30) 0 > <3.00> (30) 10.00 > (30) CCCCC(=C(/N1)O)/C(=O)c(c12)cn[n]2c3ccccc3 > (30) None > (30) Scaffold_08 > (30) mol_5895 > (30) simscreen $$$$ mol_6552 19 21 0 0 0 0 0 0 0 0999 V2000 0.6492 3.5122 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 2.9938 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 1.5492 0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 1.0759 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -0.2816 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -0.7305 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -1.9511 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -0.1864 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.1125 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -2.3671 0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.6191 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 0.6952 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 1.1775 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 0.3392 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -1.4615 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -0.8429 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -1.4460 -1.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -0.7731 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 0.4287 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 7 2 0 6 8 1 0 5 6 1 0 5 9 1 0 9 10 2 0 9 11 1 0 12 13 2 0 13 14 1 0 11 12 1 0 11 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 3 12 1 0 14 16 2 0 14 19 1 0 M END > <0> (31) 0 > <3.00> (31) -9.41 > (31) CCN1/C=C(C(=O)O)\C(=O)c(c1cc23)cc2OCO3 > (31) None > (31) Scaffold_00 > (31) mol_6552 > (31) simscreen $$$$ mol_6614 25 27 0 0 0 0 0 0 0 0999 V2000 -6.3931 1.7078 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 2.1227 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.9467 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 0.1739 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 0.0416 -2.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.2990 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -1.5645 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -2.4752 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -1.8153 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -2.8154 1.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -2.3692 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -3.2165 3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.1769 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -0.8460 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 0.5239 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 0.2323 -0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 1.3832 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 1.0307 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -0.0316 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -0.3006 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.7212 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 0.5504 -0.0556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.7306 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 2.0243 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 3.7211 0.6908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 6 7 1 0 6 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 9 14 1 0 14 16 1 0 18 24 1 0 M END > <0> (32) 0 > <3.00> (32) 20.00 > (32) CCOC(=O)C(/C(=O)[n]1nc(C)cc12)=C/N2Cc3ccc(Cl)cc3Cl > (32) None > (32) Scaffold_10 > (32) mol_6614 > (32) simscreen $$$$ mol_6616 30 34 0 0 0 0 0 0 0 0999 V2000 -2.8907 5.5002 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 5.4848 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 4.1490 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 3.1189 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 3.4979 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 1.7355 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 1.0456 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 1.7075 -0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 1.0035 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -0.3221 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -0.8931 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -2.1895 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -2.8902 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -2.4303 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 -1.0555 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -0.3114 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -4.1907 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -4.7213 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -3.5601 -0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 -1.1669 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -0.7171 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 0.2727 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.5516 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -0.0844 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.1974 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -1.6400 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -3.5185 0.9133 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 0.5154 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 1.1942 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.1117 -1.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 6 7 1 0 6 9 2 0 9 10 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 2 0 13 14 2 0 13 17 1 0 17 18 1 0 18 19 1 0 10 11 1 0 10 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 24 25 1 0 24 28 1 0 28 29 1 0 29 30 1 0 7 16 1 0 11 16 1 0 14 19 1 0 21 26 1 0 23 30 1 0 M END > <0> (33) 0 > <3.00> (33) 16.78 > (33) CCOC(=O)C(/C1=O)=C/N(c2cc(c3cc12)OCO3)Cc4cc5c(cc4Br)OCO5 > (33) None > (33) Scaffold_00 > (33) mol_6616 > (33) simscreen $$$$ mol_6706 19 20 0 0 0 0 0 0 0 0999 V2000 3.8388 1.8728 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 0.4178 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -0.3207 0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.8775 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -1.2082 -1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -1.6334 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -0.8622 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -1.1234 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -2.2729 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.5012 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 0.5011 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 1.6333 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 0.6059 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 -0.1517 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 1.4821 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 2.7995 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 0.8413 -2.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -0.0899 -1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -1.1126 -2.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 7 14 1 0 14 18 1 0 M END > <0> (34) 0 > <3.00> (34) 25.00 > (34) CCOC(=O)CN1C(=O)/C=C(/C)c(c12)c(C)n[n]2C > (34) None > (34) Scaffold_08 > (34) mol_6706 > (34) simscreen $$$$ mol_7022 25 26 0 0 0 0 0 0 0 0999 V2000 -0.6744 5.3094 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 4.2961 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 3.2604 -0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 1.8788 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 1.0684 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 1.6599 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 1.3646 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 0.0066 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -0.6662 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 -1.4217 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -2.6332 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -3.6567 1.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 -0.8262 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 -1.1683 -0.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 0.2309 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -0.7761 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 -0.2948 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -1.1629 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -1.9727 -0.0909 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.4246 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -1.9186 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -0.4276 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 0.4617 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 0.0492 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -1.2364 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 1 0 4 5 2 0 4 7 1 0 7 8 2 0 9 10 2 0 11 12 3 0 10 11 1 0 10 13 1 0 13 14 1 0 13 15 2 0 8 9 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 5 17 1 0 21 25 1 0 M END > <0> (35) 0 > <3.00> (35) 27.57 > (35) CCOc(c1O)cc(/C=C(/C#N)C(N)=O)cc1CSc(c2)cccc2 > (35) None > (35) Scaffold_00 > (35) mol_7022 > (35) simscreen $$$$ mol_7357 34 39 0 0 0 0 0 0 0 0999 V2000 -6.5705 2.1073 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 2.6144 1.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 3.5739 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 1.5633 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 0.7129 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.9152 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -0.7263 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 -1.3533 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 -1.3038 0.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -0.2202 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.4662 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -1.8371 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -2.7095 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -3.9668 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -4.4133 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -3.5046 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -2.3432 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.4559 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 0.6977 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 1.1636 -2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 0.7349 -3.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.6378 -3.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 1.1655 -2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 1.6701 -2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 0.3195 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 0.6168 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 1.4433 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.0594 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 0.4684 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 0.3262 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 0.2154 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -0.0304 2.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -0.6516 3.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 0.0646 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 11 12 1 0 11 18 1 0 18 19 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 19 20 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 6 10 1 0 9 17 1 0 12 17 1 0 18 23 1 0 25 34 2 0 26 31 1 0 M END > <0> (36) 100 > <3.00> (36) 74.60 > (36) CN(C)CC(C1)CC[n]2c1c(c3ccccc23)C/4=C(/C(=O)NC4=O)c5c6ccccc6[n](C)c5 > (36) 0.4000 > (36) Scaffold_00 > (36) mol_7357 > (36) simscreen $$$$ mol_7429 31 35 0 0 0 0 0 0 0 0999 V2000 -5.1382 2.4101 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 2.1921 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2065 2.7133 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8370 0.7699 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 0.2095 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 0.6073 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.2617 -0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -1.5573 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -2.4835 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -3.7772 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -4.0714 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -3.0524 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -1.9345 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.0676 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -1.0917 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -1.3584 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -2.6999 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -3.8097 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -2.5300 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -1.1330 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -0.5849 1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 -0.4374 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 0.9017 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 1.2215 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 2.3622 -2.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 2.8072 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 3.7244 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 3.5440 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 3.1306 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 2.3368 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 1.9199 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 16 17 1 0 16 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 8 13 1 0 13 15 1 0 20 22 1 0 23 31 1 0 26 31 1 0 M END > <0> (37) 100 > <3.00> (37) 58.81 > (37) CN(C)CCC[n](c1ccccc12)cc2C(/C(=O)NC3=O)=C/3c4c[nH]c5ccccc45 > (37) 0.9800 > (37) Scaffold_00 > (37) mol_7429 > (37) simscreen $$$$ mol_7461 28 30 0 0 0 0 0 0 0 0999 V2000 6.2201 1.2244 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 0.1313 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 -0.0653 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -1.0599 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -0.7261 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.2756 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -0.2674 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -1.1931 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -0.9471 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 0.5483 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 0.7824 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.1349 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -0.4465 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -1.7972 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -2.0439 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -2.7054 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -3.9122 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -4.2772 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -3.2444 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 0.5825 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 0.3342 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.6994 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 1.8777 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 3.0205 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 4.2361 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 4.2936 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 3.2823 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 2.0835 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 7 8 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 13 14 1 0 13 20 2 0 21 22 1 0 20 21 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 9 12 2 0 15 19 1 0 23 28 1 0 M END > <0> (38) 50 > <3.00> (38) 38.97 > (38) CN(C)CCOc(cc1)ccc1C(/c(c2)cccc2)=C(/CC)c3ccccc3 > (38) None > (38) Scaffold_00 > (38) mol_7461 > (38) simscreen $$$$ mol_7462 29 31 0 0 0 0 0 0 0 0999 V2000 6.9424 -0.7819 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.0485 0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2216 1.0956 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 -0.9744 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -1.7336 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -1.2413 1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -0.7450 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -0.6402 2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -0.3535 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -0.1835 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 0.4127 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 0.1621 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 0.0985 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -1.1575 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -1.1320 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -2.0839 -2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -2.8736 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 -3.7122 -1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 -3.1021 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -2.2587 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 1.1525 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 1.3791 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 2.1106 -2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 1.9793 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 3.3367 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 4.1356 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 3.5332 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 2.1510 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 1.4754 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 7 8 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 13 14 1 0 13 21 2 0 22 23 1 0 21 22 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 9 12 2 0 14 20 1 0 24 29 1 0 M END > <0> (39) 0 > <3.00> (39) 29.70 > (39) CN(C)CCOc(cc1)ccc1C(/c2ccc(O)cc2)=C(/CC)c3ccccc3 > (39) None > (39) Scaffold_00 > (39) mol_7462 > (39) simscreen $$$$ mol_7562 31 34 0 0 0 0 0 0 0 0999 V2000 8.0240 0.2695 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8085 1.0950 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7951 2.4890 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 0.4290 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 0.2829 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.0462 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -0.1901 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -0.6082 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -0.4472 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -0.7096 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -1.2613 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -2.0956 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -2.9756 2.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.8233 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 0.4489 1.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -1.5103 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -2.9201 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -4.0668 0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -0.6081 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 -0.8474 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -1.6924 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 -1.6807 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0754 -1.0263 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 -0.8369 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 0.5974 1.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 1.8645 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 2.2142 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 2.9153 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 4.1528 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 4.2818 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 3.3057 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 4 5 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 12 13 3 0 11 12 1 0 11 14 1 0 14 15 2 0 14 16 1 0 17 18 3 0 16 17 1 0 16 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 20 1 0 19 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 6 9 2 0 15 25 1 0 20 24 1 0 27 31 1 0 M END > <0> (40) 0 > <3.00> (40) 15.00 > (40) CN(C)c(cc1)ccc1\C=C(/C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4 > (40) None > (40) Scaffold_08 > (40) mol_7562 > (40) simscreen $$$$ mol_7567 32 35 0 0 0 0 0 0 0 0999 V2000 5.9163 -1.7390 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -0.9897 0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 -1.7677 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -0.0666 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 1.0261 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 1.8062 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 3.5924 0.6285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -0.5860 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 0.2880 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 1.3509 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 1.9689 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 1.7263 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 1.8667 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 1.5917 2.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 1.3013 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.4631 -1.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 1.3443 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 2.3716 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 3.2965 2.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.3383 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 -0.2327 0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -1.0464 1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -1.1901 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 -0.1159 2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 0.5473 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.2553 -1.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -1.5212 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -2.6635 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -1.7541 -2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -3.0340 -3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 -4.0121 -2.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -3.9052 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 6 7 1 0 4 5 2 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 3 0 12 13 1 0 12 15 1 0 15 16 2 0 15 17 1 0 18 19 3 0 17 18 1 0 17 20 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 21 1 0 20 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 6 10 2 0 16 26 1 0 21 25 1 0 28 32 1 0 M END > <0> (41) 0 > <3.00> (41) 10.00 > (41) CN(C)c(cc1Cl)ccc1\C=C(/C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4 > (41) None > (41) Scaffold_08 > (41) mol_7567 > (41) simscreen $$$$ mol_7642 34 36 0 0 0 0 0 0 0 0999 V2000 -1.6834 -0.0078 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.4566 0.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -1.7741 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -1.6680 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 -0.8335 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -0.1552 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 0.8458 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1534 1.8856 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3826 1.8979 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2637 3.4709 -0.4405 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7648 0.8217 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 -0.2013 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -0.3571 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.5479 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 -2.0637 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -3.4254 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -4.0844 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -2.0756 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -3.3468 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -1.1780 -0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -0.9390 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -2.2507 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -2.8674 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -0.5945 1.0675 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -1.4126 1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -0.6007 2.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 1.0468 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 1.3108 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 2.5021 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 3.5152 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 3.2999 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.0601 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 4.6443 0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 4.5393 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 2 3 1 0 2 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 14 15 1 0 14 18 2 0 18 19 1 0 18 20 1 0 21 22 1 0 22 23 1 0 20 21 1 0 20 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 31 32 2 0 30 31 1 0 30 33 1 0 33 34 1 0 6 12 1 0 17 19 2 0 27 32 1 0 M END > <0> (42) 100 > <3.00> (42) 90.55 > (42) CN(C/C=C/c1ccc(Cl)cc1)Cc(ccc2)c(c2)N(CCO)[S](=O)(=O)c3ccc(cc3)OC > (42) 2.9000 > (42) Scaffold_00 > (42) mol_7642 > (42) simscreen $$$$ mol_7667 18 19 0 0 0 0 0 0 0 0999 V2000 -2.8477 2.6696 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 1.3782 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 1.2830 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 2.3068 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.2881 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 0.3299 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -0.9110 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -2.0577 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -1.0803 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 0.0304 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -2.1728 0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -1.6859 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -0.3859 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 0.3087 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 0.6532 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 0.0339 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 0.7419 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -1.7300 0.1461 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 2 3 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 3 10 1 0 10 13 1 0 M END > <0> (43) 0 > <3.00> (43) -2.04 > (43) CN(C1=O)C(=O)N(C)c(c12)nc[n]2C/C=C(/C)Cl > (43) None > (43) Scaffold_12 > (43) mol_7667 > (43) simscreen $$$$ mol_7933 14 14 0 0 0 0 0 0 0 0999 V2000 4.1854 -0.8771 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.2673 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 0.9983 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 1.7731 -0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 1.1316 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 0.0252 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.0859 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 0.7571 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 0.5601 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 1.6037 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 -1.3371 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -2.4291 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -1.3617 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -0.4911 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 7 8 2 0 7 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 9 14 2 0 M END > <0> (44) 50 > <3.00> (44) 33.68 > (44) COC(=O)/C=C/c(cc1O)c(O)cc1 > (44) None > (44) Scaffold_00 > (44) mol_7933 > (44) simscreen $$$$ mol_8353 25 27 0 0 0 0 0 0 0 0999 V2000 -4.5361 -2.2911 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -0.9591 -1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -0.1007 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 1.1617 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 1.8335 -1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 1.6908 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 1.0752 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 2.7600 1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 2.7349 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -0.6680 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 0.0407 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.2335 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -1.5377 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -2.3884 -0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.8047 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.0556 -0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 0.7692 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 0.5031 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.4667 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 1.2246 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 2.2871 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -0.0953 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -1.1354 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -0.8013 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -2.4769 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 3 4 2 0 3 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 15 1 0 15 16 2 0 12 13 2 0 12 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 7 11 1 0 15 24 1 0 18 24 1 0 M END > <0> (45) 0 > <3.00> (45) 13.00 > (45) COc(c(O)c(c1)OC)cc1/C(=C(O)/C2=O)Oc3cc(O)cc(c23)O > (45) None > (45) Scaffold_00 > (45) mol_8353 > (45) simscreen $$$$ mol_8368 34 37 0 0 0 0 0 0 0 0999 V2000 -2.8596 3.4139 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 2.9492 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 1.5735 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 0.7457 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 1.3246 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 2.4522 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -0.5796 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 -1.1432 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 -1.4278 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 -1.2585 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.9875 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -0.3890 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.9391 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -1.2996 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -1.6478 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 -1.9383 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -1.0506 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.1020 -1.5106 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -1.8222 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -3.1923 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -4.2844 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.9825 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -1.1201 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -0.6016 2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -1.5413 3.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -2.3616 2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -2.0992 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 0.2047 -0.7867 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 1.4353 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 2.6288 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 1.4899 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.6851 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 3.8230 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 3.8632 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 5 6 1 0 4 5 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 3 4 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 3 0 14 15 1 0 14 17 1 0 17 18 2 0 17 19 1 0 20 21 3 0 19 20 1 0 19 22 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 23 1 0 22 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 8 12 1 0 18 28 1 0 23 27 1 0 30 34 1 0 M END > <0> (46) 0 > <3.00> (46) 25.00 > (46) COc(c(OC)c(c1)OC)cc1/C=C(\C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4 > (46) None > (46) Scaffold_08 > (46) mol_8368 > (46) simscreen $$$$ mol_8720 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9274 -2.3485 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -1.6527 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -0.3835 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -0.3496 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 0.7635 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 1.9673 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 1.9870 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 3.1995 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 3.4449 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 0.8247 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.8057 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -0.4077 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -0.5222 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.3762 -1.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 -0.3927 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -1.4808 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -1.4811 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -2.5976 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 7 8 1 0 7 10 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 12 13 1 0 12 16 2 0 16 17 1 0 17 18 2 0 4 17 1 0 4 10 1 0 M END > <0> (47) 0 > <3.00> (47) 17.00 > (47) COc(c12)ccc(OC)c2NC(/C(=O)O)=C\C1=O > (47) None > (47) Scaffold_00 > (47) mol_8720 > (47) simscreen $$$$ mol_8733 27 29 0 0 0 0 0 0 0 0999 V2000 1.1568 -4.6708 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -3.7343 0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -2.3401 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -1.7946 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.7019 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -1.4659 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -0.1295 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.6487 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 1.3178 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 1.0044 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 0.7334 -2.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 1.7134 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.6444 0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 2.8375 0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 0.3776 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -0.4662 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.1270 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 1.5456 -0.4852 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 1.3335 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 0.2951 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 2.5312 -0.1837 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 1.4779 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 1.5918 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5643 0.4562 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9358 -0.7089 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 -0.8647 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 0.2414 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 3 4 2 0 3 6 1 0 6 7 2 0 8 9 2 0 10 11 3 0 9 10 1 0 9 12 1 0 12 13 1 0 12 14 2 0 7 8 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 4 16 1 0 20 27 1 0 22 27 1 0 M END > <0> (48) 50 > <3.00> (48) 33.37 > (48) COc(c1O)cc(\C=C(/C#N)C(N)=O)cc1CSc(n2)[s]c3ccccc23 > (48) None > (48) Scaffold_00 > (48) mol_8733 > (48) simscreen $$$$ mol_8787 21 23 0 0 0 0 0 0 0 0999 V2000 5.7434 1.1748 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 2.0135 0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 1.4460 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 0.2924 1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -0.6448 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -0.3974 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -1.9695 2.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 1.8257 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 0.8907 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 1.2318 -0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 0.2943 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -1.0042 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -1.3884 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -2.6206 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.5707 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -0.4473 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 -0.5418 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7472 0.1088 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 -0.4238 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 1.2814 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 1.4312 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 4 2 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 11 12 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 6 13 1 0 6 9 1 0 15 21 1 0 M END > <0> (49) 0 > <3.00> (49) 17.00 > (49) COc(cc(c12)O)cc2OC(=C\C1=O)/c3ccc(O)cc3 > (49) None > (49) Scaffold_00 > (49) mol_8787 > (49) simscreen $$$$ mol_8803 20 21 0 0 0 0 0 0 0 0999 V2000 -5.2960 0.3859 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -0.5635 0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 -0.2339 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 0.7889 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 1.1318 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -1.0417 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -2.2006 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -2.4897 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -0.6712 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 0.6101 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 1.2742 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 1.3756 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 2.4419 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 3.2640 -0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 0.1064 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.2110 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -0.7484 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -1.4609 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.4466 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -0.7333 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 3 4 2 0 3 6 1 0 7 8 1 0 6 7 1 0 6 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 3 0 12 13 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 5 10 2 0 15 20 1 0 M END > <0> (50) 0 > <3.00> (50) 17.56 > (50) COc(cc1)c(OC)cc1/C=C(/C#N)c2cccnc2 > (50) None > (50) Scaffold_00 > (50) mol_8803 > (50) simscreen $$$$ mol_8874 30 32 0 0 0 0 0 0 0 0999 V2000 -5.7958 3.7357 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 2.7802 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 1.5989 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 0.6181 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -0.1495 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 1.4912 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 0.6039 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -0.1750 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -0.5762 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -1.8603 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -2.7120 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -3.2742 1.3992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 0.3938 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 0.1552 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -1.2004 -0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 -2.2150 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -3.4912 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -4.5097 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -5.2684 -1.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -3.9032 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -3.9737 1.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 1.2652 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 1.9470 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 2.9390 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 3.2320 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 3.6506 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 2.5738 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 2.8590 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 1.8877 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 1.5774 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 3 4 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 3 0 9 10 2 0 9 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 18 19 3 0 17 18 1 0 17 20 1 0 20 21 3 0 14 15 1 0 14 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 25 26 1 0 25 28 1 0 28 29 2 0 29 30 1 0 5 8 2 0 10 16 1 0 22 29 1 0 M END > <0> (51) 0 > <3.00> (51) -29.00 > (51) COc(cc1)ccc1C(=C2/C#N)\C=C(NC2=C(C#N)C#N)\c3ccc(OC)cc3O > (51) None > (51) Scaffold_00 > (51) mol_8874 > (51) simscreen $$$$ mol_9350 22 23 0 0 0 0 0 0 0 0999 V2000 3.8185 0.4831 -3.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 0.5802 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 0.1398 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -0.5018 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -0.2942 0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 0.2448 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -1.0177 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -1.9826 1.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -3.2379 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.5777 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 0.4031 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 0.6720 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 1.5091 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 1.2662 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 2.3786 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 3.1941 1.7346 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 0.0534 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 -0.6747 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 -1.6928 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -1.3708 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 -0.2442 0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 0.6701 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 6 1 0 4 5 1 0 4 7 1 0 8 9 1 0 7 8 1 0 7 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 15 16 3 0 14 15 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 3 12 1 0 17 21 1 0 M END > <0> (52) 0 > <3.00> (52) 15.00 > (52) COc1c(OC)c(OC)cc(c1)/C=C(/C#N)c2ccc[n]2C > (52) None > (52) Scaffold_00 > (52) mol_9350 > (52) simscreen $$$$ mol_9948 20 21 0 0 0 0 0 0 0 0999 V2000 -6.3982 -0.8685 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -0.0078 0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -0.1421 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 0.9559 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 1.0729 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 0.3461 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -0.0395 0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -0.9063 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -1.0666 -1.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -1.1536 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.4715 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -1.7887 2.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -0.5634 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 0.0819 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 1.4425 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 1.9800 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -0.7343 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -0.1794 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 1.1682 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3653 1.8743 0.7802 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 3 0 10 11 1 0 10 13 2 0 13 14 1 0 15 16 2 0 14 15 1 0 14 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 3 6 2 0 16 19 1 0 M END > <0> (53) 0 > <3.00> (53) 23.00 > (53) C[n](n1)ccc1NC(=O)C(/C#N)=C/c(cc2)ccc2Cl > (53) None > (53) Scaffold_00 > (53) mol_9948 > (53) simscreen $$$$ mol_9949 19 20 0 0 0 0 0 0 0 0999 V2000 -5.4494 1.3446 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8365 0.9823 0.7368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 0.3947 0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 1.6037 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 1.2914 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 0.9416 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 0.7563 -0.9753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 0.5943 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.5584 0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -0.3686 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -1.6967 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.8057 0.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 0.0351 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -0.5640 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -1.9470 -1.0644 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -1.7719 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0247 -0.4874 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.2230 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 0.3621 0.9736 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 3 0 10 11 1 0 10 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 3 6 2 0 14 18 2 0 M END > <0> (54) 0 > <3.00> (54) 20.00 > (54) C[n](n1)ccc1NC(=O)C(/C#N)=C/c2[s]cc(c2)Br > (54) None > (54) Scaffold_00 > (54) mol_9949 > (54) simscreen $$$$ mol_10087 25 28 0 0 0 0 0 0 0 0999 V2000 -0.6054 0.0976 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -0.1041 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 0.8350 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 1.0643 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 2.0948 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 2.5167 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 1.8050 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 0.8810 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.2619 1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -1.2373 -1.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -2.2740 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -3.5128 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -1.9900 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.9611 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.7757 -1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 -0.8481 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -0.6129 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.4803 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 0.1517 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.7729 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 0.0387 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 0.8631 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 2.1059 2.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 2.6439 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 1.6639 0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 2 3 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 3 0 13 14 1 0 13 16 2 0 16 17 1 0 18 19 2 0 19 20 1 0 17 18 1 0 17 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 1 16 1 0 3 8 1 0 20 22 2 0 20 25 1 0 M END > <0> (55) 0 > <3.00> (55) 15.00 > (55) C\1=C(/c2ccccc2O)NC(=O)C(\C#N)=C/1c(ccc34)cc3OCO4 > (55) None > (55) Scaffold_00 > (55) mol_10087 > (55) simscreen $$$$ mol_10094 17 19 0 0 0 0 0 0 0 0999 V2000 -1.7871 -0.9104 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -0.6776 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -1.7229 0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 0.6112 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 0.9985 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.5443 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 1.2410 -0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.0030 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.0526 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -1.1831 -1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 0.9105 -0.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 0.3195 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 0.6829 0.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -0.2313 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -1.1734 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -1.6569 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.9471 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 1 8 1 0 10 17 1 0 12 17 1 0 M END > <0> (56) 0 > <3.00> (56) -15.25 > (56) C\1=C(N)\C(=O)N\N=C/1c([nH]2)nc3ncccc23 > (56) None > (56) Scaffold_00 > (56) mol_10094 > (56) simscreen $$$$ mol_10095 18 20 0 0 0 0 0 0 0 0999 V2000 2.2465 -0.6243 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -0.4067 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -0.6069 -1.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 0.2750 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 0.5179 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 0.3153 1.7009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.6295 0.9592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 -0.1452 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -0.4331 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 0.3659 -1.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -1.0415 0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -1.7745 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.5385 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -0.4762 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 0.6449 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 1.5751 -0.7233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 1.3022 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 0.4208 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 1 8 1 0 10 18 1 0 13 18 1 0 M END > <0> (57) 0 > <3.00> (57) 9.81 > (57) C\1=C(N)\C(=O)N\N=C/1c(n2)[n](C)c3ccncc23 > (57) None > (57) Scaffold_00 > (57) mol_10095 > (57) simscreen $$$$ mol_10107 38 41 0 0 0 0 0 0 0 0999 V2000 0.3294 3.3322 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 3.8590 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 3.2474 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 3.4054 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 4.0080 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 1.8618 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 1.2017 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.1789 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -0.7900 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -0.3422 2.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -1.7250 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -1.9209 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 -1.9098 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -1.2118 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -0.5820 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -0.4421 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.3617 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 -1.9625 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 -0.8902 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -2.2957 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -0.2387 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.1508 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 1.8740 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.8114 0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -0.8680 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -0.9283 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 -0.1631 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 0.4572 -2.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -0.1316 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 1.1223 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 1.9210 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 1.8264 -1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 -1.1680 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 -1.1511 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -2.1400 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -3.4535 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -2.0492 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -3.1746 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 9 1 0 8 19 1 0 19 20 1 0 19 21 2 0 22 23 2 0 22 24 1 0 21 22 1 0 21 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 30 31 1 0 30 32 2 0 29 30 1 0 29 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 2 0 37 38 1 0 1 23 1 0 7 23 1 0 13 18 1 0 26 37 1 0 M END > <0> (58) 100 > <3.00> (58) 96.52 > (58) C\1=C\C(C)(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)c(c(c12)O)Cc4c(O)c(C(C)=O)c(O)c(C)c4O > (58) 4.5500 > (58) Scaffold_00 > (58) mol_10107 > (58) simscreen $$$$ mol_10151 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3667 -3.6214 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -2.2100 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.1675 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -1.4984 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -1.2477 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -2.5513 -1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -2.9473 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -4.0321 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 0.0229 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 1.3000 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 2.4355 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 3.6855 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 3.8146 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 5.1777 0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 2.7599 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 1.5000 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -1.9727 -0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 -0.7269 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -0.3041 0.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 0.6550 1.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 0.8625 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.0055 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -0.5116 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -1.2155 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 -0.7806 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 0.3047 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 1.1921 -0.5667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 0.7494 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 0.3217 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 3 4 1 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 2 3 2 0 2 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 19 20 1 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 9 22 1 0 10 16 1 0 18 22 2 0 23 29 1 0 M END > <0> (59) 0 > <3.00> (59) 17.00 > (59) C\C(=C(/C(=O)OCC)C1c2ccc(Cl)cc2)Nc3[n](ncc13)c4ccc(Cl)cc4 > (59) None > (59) Scaffold_08 > (59) mol_10151 > (59) simscreen $$$$ mol_10247 20 22 0 0 0 0 0 0 0 0999 V2000 2.6752 -0.6447 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -0.0266 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 1.3461 1.5585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 2.1085 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 3.4198 0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 3.5226 -0.9899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 2.2769 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 1.4020 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.6729 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 -1.5164 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -1.0514 -1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -2.2927 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -2.1102 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -0.0645 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -0.7269 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 -0.7216 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -1.1283 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -1.2346 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -1.1016 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -0.7834 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 2 3 1 0 2 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 9 10 1 0 9 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 4 8 2 0 8 14 1 0 15 20 1 0 M END > <0> (60) 0 > <3.00> (60) 12.00 > (60) C\C(Nc1[nH]ncc12)=C(/C(=O)OC)C2c3ccccc3 > (60) None > (60) Scaffold_08 > (60) mol_10247 > (60) simscreen $$$$ mol_10248 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2866 -1.3315 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.0905 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -2.1760 0.6969 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -2.2293 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -3.2162 -1.4606 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 -2.9602 -2.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -1.7204 -2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -1.1911 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 0.0024 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 0.8647 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 1.0843 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 1.5630 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 1.9200 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 3.0288 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.1387 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.5740 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 1.8602 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 2.1723 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 1.2784 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 1.3366 2.0989 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 0.1961 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -0.1043 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 2 3 1 0 2 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 9 10 1 0 9 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 4 8 2 0 8 15 1 0 16 22 1 0 M END > <0> (61) 0 > <3.00> (61) 13.00 > (61) C\C(Nc1[nH]ncc12)=C(/C(=O)OCC)C2c3ccc(Cl)cc3 > (61) None > (61) Scaffold_08 > (61) mol_10248 > (61) simscreen $$$$ mol_10666 18 20 0 0 0 0 0 0 0 0999 V2000 -3.5808 2.5527 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 1.0899 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 0.4731 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 0.3027 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 -1.0774 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -1.5650 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -0.8379 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.5442 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.9444 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -1.5438 1.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -0.8594 1.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -0.2986 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 0.4766 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 0.3781 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 0.2706 -1.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.8195 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 1.1912 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 1.1165 0.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 3 7 1 0 9 12 1 0 13 18 1 0 M END > <0> (62) 0 > <3.00> (62) 1.77 > (62) Cc(c1)cccc1C(N2)N/N=C2/c3cnccn3 > (62) None > (62) Scaffold_00 > (62) mol_10666 > (62) simscreen $$$$ mol_10968 24 26 0 0 0 0 0 0 0 0999 V2000 7.9284 1.3704 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8051 0.6922 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -0.6115 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 -1.1205 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 1.4070 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 0.9019 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.2763 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -0.3748 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -1.4806 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -1.6184 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -1.3075 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -1.0432 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -1.8688 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -1.2135 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -0.7293 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -0.1192 0.9752 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.3956 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -0.8655 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 -0.5330 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 0.5783 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 1.0424 -1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 1.5444 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 2.9722 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 3.0491 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 2 3 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 10 11 1 0 10 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 4 7 2 0 12 15 1 0 12 18 1 0 M END > <0> (63) 100 > <3.00> (63) 64.94 > (63) Cc(cc1)ccc1/C=C/c(cc23)ccc2[nH]c(n3)NC(=O)OCC > (63) 7.3500 > (63) Scaffold_01 > (63) mol_10968 > (63) simscreen $$$$ mol_11201 15 16 0 0 0 0 0 0 0 0999 V2000 -4.0394 1.6969 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.6870 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 0.5486 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -0.0655 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -0.0509 -0.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -0.5885 -0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -1.4206 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -2.2166 -1.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -1.1599 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.2809 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.0469 1.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 0.5147 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 1.8958 0.5307 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 0.5821 -1.3389 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -0.1891 0.7560 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 2 3 1 0 2 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 4 11 1 0 4 6 1 0 M END > <0> (64) 50 > <3.00> (64) 33.22 > (64) Cc(cc12)n[n]2C(=O)/C=C(N1)/C(F)(F)F > (64) None > (64) Scaffold_10 > (64) mol_11201 > (64) simscreen $$$$ mol_11207 25 27 0 0 0 0 0 0 0 0999 V2000 4.9984 3.0810 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 1.7082 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 1.1927 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 0.1176 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 0.7882 0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -0.2089 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -1.2836 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -1.4964 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -1.7013 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -1.0724 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -0.3146 -1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -0.9887 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -1.2735 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -0.9807 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -1.2056 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 -0.1489 3.3245 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 -1.0545 2.4164 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -2.5424 2.8895 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -0.0120 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 0.3871 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.0128 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 1.4881 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 2.2925 -2.3850 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.3424 -0.7052 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.8985 -2.6655 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 2 3 1 0 2 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 14 15 1 0 14 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 4 11 1 0 4 6 1 0 12 21 1 0 M END > <0> (65) 0 > <3.00> (65) 12.40 > (65) Cc(cc12)n[n]2C(=O)/C=C(N1)/c3cc(C(F)(F)F)cc(c3)C(F)(F)F > (65) None > (65) Scaffold_10 > (65) mol_11207 > (65) simscreen $$$$ mol_11215 17 19 0 0 0 0 0 0 0 0999 V2000 -4.1130 2.2294 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 1.2309 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 1.4292 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 0.3763 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -0.0934 0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -0.5829 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -1.6935 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -2.6177 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.5575 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.6879 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 0.2224 -1.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -0.3892 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.1882 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.8265 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.5852 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 0.4997 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 0.0346 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 2 3 1 0 2 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 4 11 1 0 4 6 1 0 12 17 1 0 M END > <0> (66) 0 > <3.00> (66) 8.00 > (66) Cc(cc12)n[n]2C(=O)/C=C(N1)/c3ccccc3 > (66) None > (66) Scaffold_10 > (66) mol_11215 > (66) simscreen $$$$ mol_11219 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5804 -4.7372 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -3.3302 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -2.2179 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.1330 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -2.9152 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -1.5965 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -0.7262 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -0.9622 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.5699 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 1.4399 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.2047 -1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 1.7937 0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 2.6540 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 1.8664 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 1.0393 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 0.1948 0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.6540 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 0.9077 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 2.2060 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 2.5118 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0935 1.5151 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 0.2002 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -0.0781 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -1.0610 -1.6525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 2 3 1 0 2 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 9 10 1 0 9 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 4 16 1 0 4 6 1 0 18 23 1 0 M END > <0> (67) 0 > <3.00> (67) 16.00 > (67) Cc(cc12)n[n]2C(=O)\C(C(=O)OCC)=C/N1Cc3cccc(c3)Cl > (67) None > (67) Scaffold_10 > (67) mol_11219 > (67) simscreen $$$$ mol_11425 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4532 3.3096 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 1.8961 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 1.4271 0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 0.8079 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -0.2955 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -1.5668 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -2.4901 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 -2.1443 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -0.8431 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 0.0817 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 0.9119 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 0.9392 -2.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 0.4823 -0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -0.7702 -1.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -1.2879 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -0.4321 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.6703 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 -0.1012 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 0.2701 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 0.4193 0.8936 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 0.1461 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -0.0897 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 4 5 1 0 4 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 3 10 2 0 5 10 1 0 16 22 1 0 M END > <0> (68) 50 > <3.00> (68) 34.76 > (68) Cc(n1)c([n]2ccccc12)C(=O)N/N=C\c3ccc(Cl)cc3 > (68) None > (68) Scaffold_01 > (68) mol_11425 > (68) simscreen $$$$ mol_11554 30 34 0 0 0 0 0 0 0 0999 V2000 -3.3620 4.3282 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 2.9636 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 2.0874 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 0.8449 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -0.3650 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -0.5140 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 -1.7391 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -2.8942 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -2.7880 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 -1.5482 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 2.2013 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 0.9417 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -0.2065 -0.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -0.4114 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -0.2996 1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -0.1411 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 1.0385 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 1.9544 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -1.0757 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -1.9356 -1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -1.2000 -0.8504 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -2.5018 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -2.7058 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 -1.6497 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -0.1641 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.3035 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7455 0.8403 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 2.0863 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 2.1550 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 1.0017 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 3 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 16 17 2 0 16 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 23 24 1 0 21 22 1 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 4 12 1 0 5 10 1 0 17 30 1 0 24 26 1 0 25 30 1 0 M END > <0> (69) 0 > <3.00> (69) 19.00 > (69) Cc(n[n]1c2ccccc2)cc1NC(=O)/C(=C/3O)C(=O)N(CCC4)c5c4cccc35 > (69) None > (69) Scaffold_08 > (69) mol_11554 > (69) simscreen $$$$ mol_12443 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1132 -0.7433 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -0.5470 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -0.1839 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 0.3081 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 1.1810 -2.5620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 0.4394 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.0198 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 1.2934 0.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -0.5711 -0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.1045 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -1.1903 1.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -1.0572 1.6828 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -0.3247 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 0.3803 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 1.6751 0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -0.3105 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -0.1699 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 0.1113 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -0.4285 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -0.4302 -2.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 2 3 1 0 2 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 13 14 1 0 13 18 2 0 18 19 1 0 19 20 2 0 1 7 1 0 1 11 1 0 9 19 1 0 M END > <0> (70) 0 > <3.00> (70) 7.00 > (70) c12c(cc(Cl)c(c1)Cl)[n]3c(n2)S\C(C(=O)OC)=C/C3=O > (70) None > (70) Scaffold_00 > (70) mol_12443 > (70) simscreen $$$$ mol_12551 18 19 0 0 0 0 0 0 0 0999 V2000 0.2350 -1.5662 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -2.2953 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -1.6131 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 -0.3051 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 0.5168 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 1.2123 -1.4863 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 1.5118 0.9017 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 -0.2858 -0.1718 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.4117 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -0.1839 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 0.5394 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 1.8213 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 0.0047 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -1.3535 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -2.1174 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 0.8739 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 0.5873 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 2.2411 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 5 6 1 0 5 7 1 0 5 8 1 0 4 5 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 13 14 2 0 13 16 1 0 16 17 2 0 16 18 1 0 1 10 1 0 1 15 1 0 M END > <0> (71) 0 > <3.00> (71) 7.65 > (71) c12ccc(C(F)(F)F)cc1C(=O)C(=C\N2)/C(=O)O > (71) None > (71) Scaffold_00 > (71) mol_12551 > (71) simscreen $$$$ mol_12795 25 29 0 0 0 0 0 0 0 0999 V2000 3.0696 1.6569 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 2.0851 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 1.2068 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -0.1252 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -0.5399 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.3054 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 0.1379 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 1.4387 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 2.3145 0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -1.0306 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -1.0666 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -2.2090 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -2.4647 -1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -3.1093 -0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -2.3746 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -2.9313 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -0.1039 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -0.2738 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 0.2100 1.7461 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 0.7121 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 1.0887 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 1.7427 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 1.8355 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 1.0338 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 0.4608 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 7 8 2 0 7 10 1 0 10 11 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 11 12 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 1 6 1 0 1 9 1 0 10 15 1 0 17 25 1 0 20 25 1 0 M END > <0> (72) 0 > <3.00> (72) 3.50 > (72) c12ccccc1c(c[nH]2)\C3=C(C(=O)NC3=O)/c4c[nH]c5ccccc45 > (72) None > (72) Scaffold_00 > (72) mol_12795 > (72) simscreen $$$$ mol_12915 17 19 0 0 0 0 0 0 0 0999 V2000 0.0382 -1.2481 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -1.9260 0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.1352 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -1.1585 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -0.0304 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 1.1200 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 1.0753 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 0.0596 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 0.0305 -0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 0.9400 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 1.8114 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 1.1072 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 0.0430 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -1.4236 -0.0257 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 0.3099 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 1.2718 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -0.8470 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 1 9 1 0 1 14 1 0 3 8 1 0 M END > <0> (73) 0 > <3.00> (73) 23.00 > (73) c12nc3ccccc3[n]1C(=O)\C=C(/S2)C(=O)O > (73) None > (73) Scaffold_00 > (73) mol_12915 > (73) simscreen $$$$ mol_13203 18 19 0 0 0 0 0 0 0 0999 V2000 -2.7138 -1.6170 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -1.3657 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 -2.3858 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -0.1302 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 0.9586 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 2.3113 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 0.6862 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.6132 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -0.8073 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -0.3017 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.0821 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -0.4543 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -0.1783 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 -0.9937 1.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 0.9020 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 1.5402 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 1.4471 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 0.9196 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 1 8 1 0 11 18 1 0 M END > <0> (74) 100 > <3.00> (74) 80.28 > (74) c1c(O)cc(O)cc1/C=C/c2cc(O)c(O)cc2 > (74) 2.5800 > (74) Scaffold_00 > (74) mol_13203 > (74) simscreen $$$$ mol_13343 18 19 0 0 0 0 0 0 0 0999 V2000 1.3299 -0.8762 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -0.1656 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.7126 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 1.1020 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 2.7881 -0.7685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 0.2439 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -0.7552 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -1.7581 2.2810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.8001 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9310 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -2.0627 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -3.0938 -1.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.0939 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 1.4045 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 2.1993 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 1.6447 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 0.5212 1.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.2673 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 2 3 1 0 2 9 1 0 9 10 2 0 11 12 3 0 10 11 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 1 7 1 0 13 18 1 0 M END > <0> (75) 0 > <3.00> (75) 11.16 > (75) c1c(cc(Cl)cc1Cl)\C=C(C#N)/c2cccnc2 > (75) None > (75) Scaffold_00 > (75) mol_13343 > (75) simscreen $$$$ mol_13346 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8340 -0.8599 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 0.0884 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 1.1614 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 1.3455 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 2.6114 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 0.5412 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 1.0375 1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.7166 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 -1.6014 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 0.3847 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 -0.2527 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.6465 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -2.8095 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 0.4483 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 1.5191 0.7082 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -0.2382 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 0.4394 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 1.1166 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -1.0562 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.5125 2.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 2 3 1 0 2 10 1 0 10 11 2 0 12 13 3 0 11 12 1 0 11 14 1 0 14 15 1 0 14 16 2 0 17 18 3 0 16 17 1 0 16 19 1 0 19 20 3 0 1 8 1 0 M END > <0> (76) 100 > <3.00> (76) 99.18 > (76) c1c(cc(O)c(O)c1O)\C=C(/C#N)C(N)=C(C#N)C#N > (76) 1.4800 > (76) Scaffold_00 > (76) mol_13346 > (76) simscreen $$$$ mol_13378 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4457 1.8966 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 1.5342 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 0.2863 -0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 0.0840 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 -0.7194 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 -1.0472 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -0.4889 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.5380 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 0.8547 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -1.3939 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.9024 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -1.8296 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -2.4179 -2.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 0.3884 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 1.4557 -1.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.3526 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -0.8909 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 -1.8058 0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 1.5852 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 2.5204 0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 7 8 1 0 7 10 1 0 10 11 2 0 12 13 3 0 11 12 1 0 11 14 1 0 14 15 1 0 14 16 2 0 17 18 3 0 16 17 1 0 16 19 1 0 19 20 3 0 1 9 1 0 4 9 1 0 M END > <0> (77) 0 > <3.00> (77) -5.10 > (77) c1c[nH]c2ccc(cc12)/C=C(/C#N)C(N)=C(C#N)C#N > (77) None > (77) Scaffold_00 > (77) mol_13378 > (77) simscreen $$$$ mol_13639 29 31 0 0 0 0 0 0 0 0999 V2000 -4.1456 1.9643 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 1.6745 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 0.4719 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 0.0613 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5064 -1.4139 -0.1659 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9415 0.5594 1.0997 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2305 0.6154 -1.2648 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -0.1660 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 0.1010 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 1.1145 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 0.8809 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 0.8365 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.1842 1.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 -1.2107 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -1.5008 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -1.2253 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -1.3180 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -0.7623 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -0.6515 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 -0.0395 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -0.0195 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 1.0915 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 1.2450 -2.1991 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 2.3137 -0.1831 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 0.7913 -0.0537 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 -0.7497 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -1.4153 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.1123 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -1.9523 3.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 1 0 4 6 1 0 4 7 1 0 3 4 1 0 3 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 22 23 1 0 22 24 1 0 22 25 1 0 21 22 1 0 21 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 1 10 1 0 17 28 2 0 19 28 1 0 M END > <0> (78) 0 > <3.00> (78) 16.99 > (78) c1cc(C(F)(F)F)ccc1/C=N/NC(=O)c(n2)c[n]3cc(C(F)(F)F)cc(c23)Cl > (78) None > (78) Scaffold_00 > (78) mol_13639 > (78) simscreen $$$$ mol_14410 33 34 0 0 0 0 0 0 0 0999 V2000 -5.9642 -0.4257 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4826 -1.6886 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6722 -2.5219 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -3.5784 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 -2.1599 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -3.0352 -1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -0.9214 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.1105 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 0.6914 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 2.0130 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 2.7018 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 3.2304 -0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 2.7855 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 3.5926 -0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 2.0059 0.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.0605 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 1.2602 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 2.7228 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.8063 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 1.8582 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 1.7659 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 0.6810 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -0.6353 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -1.7179 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.7934 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -0.3611 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 -0.7005 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 -1.8681 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -2.4082 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 -3.6717 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -1.6219 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -0.5884 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4474 -1.9543 -2.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 3 0 10 11 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 23 24 3 0 22 23 1 0 22 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 31 33 1 0 1 8 1 0 26 32 1 0 M END > <0> (79) 100 > <3.00> (79) 94.08 > (79) c1cc(O)c(O)cc1/C=C(\C#N)C(=O)NCCCNC(=O)C(\C#N)=C\c2ccc(O)c(c2)O > (79) 0.3310 > (79) Scaffold_00 > (79) mol_14410 > (79) simscreen $$$$ mol_14416 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8087 -1.4508 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -1.6538 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -0.7685 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -0.4481 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 0.1510 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 0.9073 -1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.3581 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.2854 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 0.4793 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 0.3412 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -0.9616 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -1.9101 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 1.4018 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 1.2086 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 2.6309 0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 3 0 10 11 1 0 10 13 1 0 13 14 1 0 13 15 2 0 1 8 1 0 M END > <0> (80) 100 > <3.00> (80) 57.60 > (80) c1cc(O)c(O)cc1\C=C(/C#N)C(N)=O > (80) None > (80) Scaffold_00 > (80) mol_14416 > (80) simscreen $$$$ mol_14417 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9135 -1.6650 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -1.8243 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.7239 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 -0.7928 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 0.5217 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.7165 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 0.6330 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -0.4592 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -0.2491 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 0.0970 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -0.3944 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -1.2062 -2.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 1.0633 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.6968 1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 2.5866 -0.0123 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 3 0 10 11 1 0 10 13 1 0 13 14 1 0 13 15 2 0 1 8 1 0 M END > <0> (81) 100 > <3.00> (81) 88.27 > (81) c1cc(O)c(O)cc1\C=C(/C#N)C(N)=S > (81) 2.6400 > (81) Scaffold_00 > (81) mol_14417 > (81) simscreen $$$$ mol_14455 20 22 0 0 0 0 0 0 0 0999 V2000 -2.7989 -1.1300 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 -0.8543 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 0.2000 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 1.0113 -0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 0.6238 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 0.4417 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -0.3489 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.0523 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.2732 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.5061 -1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -0.8169 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -2.0188 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -0.4419 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -1.0275 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -2.0104 1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -0.4757 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 0.6328 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 1.3562 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 1.2704 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 0.7566 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 8 9 2 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 1 7 1 0 10 20 1 0 13 20 1 0 M END > <0> (82) 50 > <3.00> (82) 30.06 > (82) c1cc(O)ccc1/C(=C/O2)C(=O)c3c(O)cc(O)cc23 > (82) None > (82) Scaffold_00 > (82) mol_14455 > (82) simscreen $$$$ mol_14456 19 21 0 0 0 0 0 0 0 0999 V2000 2.3429 1.0032 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 1.0885 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 0.4569 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 0.0983 -0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -0.0595 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -0.0799 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 0.2930 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -0.1432 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.3908 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -1.6991 0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 0.3809 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 1.5820 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -0.1669 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.5684 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 0.3275 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 -0.2794 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 0.2626 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -1.1622 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -1.0806 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 8 9 2 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 1 7 1 0 10 19 1 0 13 19 1 0 M END > <0> (83) 0 > <3.00> (83) 23.25 > (83) c1cc(O)ccc1/C(=C/O2)C(=O)c3ccc(O)cc23 > (83) None > (83) Scaffold_00 > (83) mol_14456 > (83) simscreen $$$$ mol_14457 18 18 0 0 0 0 0 0 0 0999 V2000 1.8855 -0.7044 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -0.9637 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -0.9232 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -0.5608 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -0.8607 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -0.3557 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -0.2049 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 0.9320 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 0.9498 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 2.2120 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 3.1438 1.6465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -0.2953 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -0.7506 2.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 -0.4000 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 0.6563 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 1.4814 -1.7631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.3708 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -1.9852 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 3 0 9 10 1 0 9 12 1 0 12 13 1 0 12 14 2 0 15 16 3 0 14 15 1 0 14 17 1 0 17 18 3 0 1 7 1 0 M END > <0> (84) 0 > <3.00> (84) 6.74 > (84) c1cc(O)ccc1/C=C(/C#N)C(N)=C(C#N)C#N > (84) None > (84) Scaffold_00 > (84) mol_14457 > (84) simscreen $$$$ mol_14582 30 33 0 0 0 0 0 0 0 0999 V2000 6.1130 -1.0158 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -0.1478 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0153 0.7293 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4563 2.0922 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 3.2077 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 0.3191 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 -0.6459 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 -1.1783 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -1.4842 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -1.3534 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 -1.3988 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -2.4489 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -2.3748 -0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -1.9328 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -0.6544 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -2.9111 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -2.5210 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 -1.2237 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 -0.3014 0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 0.7661 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 1.2800 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 0.3937 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 1.1423 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 0.2931 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 0.3246 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7767 1.2513 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.4827 0.2703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9246 2.2763 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 2.2511 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5478 3.7828 1.2045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 1 0 3 4 1 0 3 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 21 22 1 0 20 21 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 1 8 1 0 15 22 2 0 15 19 1 0 23 29 1 0 M END > <0> (85) 0 > <3.00> (85) 1.91 > (85) c1cc(OC)ccc1C(=O)/C=C/Nc(c23)ccc[n]3c(cn2)c4ccc(Cl)c(c4)Cl > (85) None > (85) Scaffold_01 > (85) mol_14582 > (85) simscreen $$$$ mol_16354 25 26 0 0 0 0 0 0 0 0999 V2000 6.1194 -1.4879 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 -0.6234 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 0.6101 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 0.9019 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.0202 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 -1.0663 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 0.6011 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 1.3300 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.3403 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 1.0058 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 1.4264 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 0.3773 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.6494 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 0.0798 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -1.2335 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -2.3413 1.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 1.0087 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 0.6686 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 1.6218 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 1.2521 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 0.0385 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6537 -0.4401 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -0.8285 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -0.4398 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 -2.1725 -1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 3 0 14 15 1 0 14 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 1 6 1 0 18 24 1 0 M END > <0> (86) 0 > <3.00> (86) 4.57 > (86) c1cccc(c1)CCCCNC(=O)C(/C#N)=C/c2ccc(O)c(c2)O > (86) None > (86) Scaffold_00 > (86) mol_16354 > (86) simscreen $$$$ mol_16355 24 25 0 0 0 0 0 0 0 0999 V2000 6.6911 1.2980 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 0.0366 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -1.1006 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -0.9241 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 0.3305 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 1.4182 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 0.3974 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 0.5035 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -0.8466 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -1.2540 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -0.2502 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 0.9677 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -0.3704 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.4781 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 1.4266 1.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.0809 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4095 -0.7549 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 0.4023 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 1.0903 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 0.5573 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4603 1.3517 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4552 -0.7509 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 -1.4142 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 -1.5115 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 3 0 13 14 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 1 6 1 0 17 23 1 0 M END > <0> (87) 0 > <3.00> (87) 9.36 > (87) c1cccc(c1)CCCNC(=O)C(/C#N)=C/c2ccc(O)c(c2)O > (87) None > (87) Scaffold_00 > (87) mol_16355 > (87) simscreen $$$$ mol_16381 22 23 0 0 0 0 0 0 0 0999 V2000 6.0316 -0.5690 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 0.6785 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 1.7377 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 1.6568 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 0.4883 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -0.6357 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 0.2878 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 0.8065 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 0.4363 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 0.7539 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -0.9183 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -2.0035 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -2.9047 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -1.0986 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.1992 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -0.1597 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.6207 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 0.4682 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4345 0.8731 1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 0.0426 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -0.2418 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.1200 -1.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 3 0 11 12 1 0 11 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 1 6 1 0 15 21 1 0 M END > <0> (88) 100 > <3.00> (88) 81.22 > (88) c1cccc(c1)CNC(=O)C(/C#N)=C\c2ccc(O)c(c2)O > (88) None > (88) Scaffold_00 > (88) mol_16381 > (88) simscreen $$$$ mol_16549 21 22 0 0 0 0 0 0 0 0999 V2000 -5.6657 0.2188 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 0.7791 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 1.0974 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 0.8354 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.1266 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -0.4057 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -0.4245 0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -0.1315 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -0.0328 -2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.5165 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -1.9297 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -3.0721 -0.4876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 0.1691 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -0.0122 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.0711 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 -0.9351 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.2798 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 0.3584 -1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 1.2673 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 1.1505 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 2.5021 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 3 0 10 11 1 0 10 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 1 6 1 0 14 20 1 0 M END > <0> (89) 50 > <3.00> (89) 31.32 > (89) c1cccc(c1)NC(=O)C(/C#N)=C/c2ccc(O)c(c2)O > (89) None > (89) Scaffold_00 > (89) mol_16549 > (89) simscreen $$$$ mol_17179 23 26 0 0 0 0 0 0 0 0999 V2000 -1.0022 1.9968 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 3.2674 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 4.0718 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 3.6657 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 2.3060 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 1.4778 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 0.0374 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -0.6222 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -0.0843 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -0.9709 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 -2.2323 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -2.6321 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -1.9530 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.5405 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -1.8281 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -2.4397 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 -3.1649 2.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -0.0199 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 0.0834 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 0.0479 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -0.0277 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -0.2442 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -0.1945 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 8 1 0 7 14 1 0 15 16 1 0 16 17 2 0 14 15 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 1 6 1 0 8 13 1 0 13 16 1 0 18 23 1 0 M END > <0> (90) 0 > <3.00> (90) 21.00 > (90) c1ccccc1N(c2ccccc23)C(=C\C3=O)/c4ccccc4 > (90) None > (90) Scaffold_00 > (90) mol_17179 > (90) simscreen $$$$ mol_17180 24 26 0 0 0 0 0 0 0 0999 V2000 -2.7585 1.5505 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 2.3132 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 2.4027 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 1.4743 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 1.0807 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 0.8823 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 0.4742 -1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -0.8729 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -1.9524 -1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -3.1325 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 -3.8814 -0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.9819 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -2.1694 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -3.2248 0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -2.2198 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 0.1702 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 1.2217 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -0.0111 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 0.7556 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 0.4837 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 0.7859 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 1.6429 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 1.6699 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 1.5382 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 8 9 1 0 8 12 2 0 13 14 1 0 13 15 2 0 12 13 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 1 6 1 0 10 14 1 0 19 24 1 0 M END > <0> (91) 0 > <3.00> (91) 22.94 > (91) c1ccccc1N/C(NC2=O)=C(/C(N2)=O)C(=O)Nc3ccccc3 > (91) None > (91) Scaffold_12 > (91) mol_17180 > (91) simscreen $$$$ mol_17269 31 35 0 0 0 0 0 0 0 0999 V2000 -2.3971 2.7152 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 3.9443 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 4.6780 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 4.0616 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 2.7402 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 1.9803 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 0.7479 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 0.5844 0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.4544 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 -0.8590 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 -0.9643 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -1.9122 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 -2.1457 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -1.4358 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -1.3080 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -2.5416 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -3.3067 -1.9118 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -0.6114 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.8943 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -0.0645 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 0.3453 -2.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -1.9183 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -1.7261 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -1.6498 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -0.8622 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -0.1730 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 -1.4270 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -0.5740 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 0.3344 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 1.5918 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 1.1047 1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 10 1 0 9 15 2 0 16 17 3 0 15 16 1 0 15 18 1 0 18 19 1 0 20 21 3 0 19 20 1 0 19 22 2 0 22 23 1 0 24 25 2 0 25 26 1 0 23 24 1 0 23 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 1 6 1 0 8 18 2 0 10 14 1 0 26 28 2 0 26 31 1 0 M END > <0> (92) 0 > <3.00> (92) 15.00 > (92) c1ccccc1[n](n2)c([n]3cccc3)c(C#N)c2/C(C#N)=C/c(ccc45)cc4OCO5 > (92) None > (92) Scaffold_08 > (92) mol_17269 > (92) simscreen $$$$ mol_17271 23 26 0 0 0 0 0 0 0 0999 V2000 4.5771 -0.2816 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 0.6884 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 1.9739 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 2.3547 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 1.3901 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 0.0671 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.9394 -0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -2.0337 0.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -2.3368 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -0.8883 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.5186 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -0.0702 -1.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.2169 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.3032 -2.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.7462 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -1.2519 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -1.6596 1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -0.1449 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -0.1946 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 0.8470 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 2.0071 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 1.8277 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.8234 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 7 8 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 2 0 15 16 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 1 6 1 0 9 11 1 0 11 16 1 0 18 23 1 0 M END > <0> (93) 50 > <3.00> (93) None > (93) c1ccccc1[n](nc2)c(c23)N/C(O)=C(C3=O)/c4ccccc4 > (93) None > (93) Scaffold_08 > (93) mol_17271 > (93) simscreen $$$$ mol_17336 23 26 0 0 0 0 0 0 0 0999 V2000 -0.2662 2.3171 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 3.6915 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 4.4219 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 3.7999 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.4314 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 1.6531 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.2616 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -0.2101 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.2083 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -0.6720 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 -0.3633 0.3442 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4134 -0.9724 1.5600 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8182 0.6208 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -1.9653 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -2.3789 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -1.5154 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -0.7585 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -1.7846 -0.7322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 -2.8589 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -2.8089 -0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -2.0629 0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 -0.9531 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -0.1013 1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 13 2 0 10 11 1 0 10 14 2 0 14 15 1 0 15 16 2 0 7 8 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 1 6 1 0 8 16 1 0 16 18 1 0 17 22 1 0 M END > <0> (94) 0 > <3.00> (94) 17.00 > (94) c1ccccc1c(c2cc([N+]([O-])=O)ccc23)c4[n]3\C=N/NC4=O > (94) None > (94) Scaffold_00 > (94) mol_17336 > (94) simscreen $$$$ mol_17364 22 25 0 0 0 0 0 0 0 0999 V2000 -4.3719 -0.1306 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6349 0.4142 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 0.9606 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 1.2943 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 0.8951 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -0.0298 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -0.7305 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -0.9380 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -1.1063 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -1.2753 -0.8413 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -1.2156 -0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -1.2359 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -1.2127 -2.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -1.0598 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 -0.5938 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -0.8483 1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.1736 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -0.1948 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.7411 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 2.0905 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 2.4679 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 1.5339 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 7 8 1 0 7 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 1 6 1 0 9 16 1 0 9 11 1 0 17 22 1 0 M END > <0> (95) 50 > <3.00> (95) 46.00 > (95) c1ccccc1c(cc23)n[n]3C(=O)/C=C(N2)/c4ccccc4 > (95) None > (95) Scaffold_10 > (95) mol_17364 > (95) simscreen $$$$ mol_17369 20 22 0 0 0 0 0 0 0 0999 V2000 3.9445 -0.0989 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -0.1409 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -0.2144 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -0.0520 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 -0.4914 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -0.2929 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -0.0102 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -0.8243 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -0.4595 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 1.0311 -0.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 0.7271 -0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 1.1316 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 1.9578 -2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 0.5048 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 -0.2930 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -0.9565 0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.3844 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.6774 -1.0863 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 0.9275 0.6786 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 -1.3838 1.1735 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 7 8 1 0 7 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 1 6 1 0 9 16 1 0 9 11 1 0 M END > <0> (96) 50 > <3.00> (96) 40.00 > (96) c1ccccc1c(cc23)n[n]3C(=O)\C=C(/N2)C(F)(F)F > (96) None > (96) Scaffold_10 > (96) mol_17369 > (96) simscreen $$$$ mol_17477 17 19 0 0 0 0 0 0 0 0999 V2000 -2.7771 -1.4460 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 -1.8029 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -0.8007 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 0.4927 0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 0.7103 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -0.1031 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.4755 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -0.3423 0.6829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 0.4647 -1.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 0.4332 -1.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -0.0108 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 0.0365 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 1.0721 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 1.2634 1.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.4802 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -0.3564 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -0.5663 -0.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 1 6 1 0 8 11 1 0 12 17 1 0 M END > <0> (97) 0 > <3.00> (97) 7.29 > (97) c1ccncc1C(N2)N/N=C2/c3cnccn3 > (97) None > (97) Scaffold_00 > (97) mol_17477 > (97) simscreen $$$$