Structure375 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7398 4.6585 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8774 6.6126 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5424 5.8056 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4283 7.3132 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8373 6.1784 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4982 7.7654 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7610 8.1075 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6857 5.1962 1.8336 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0866 3.9222 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4191 7.5899 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9827 8.3906 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2344 8.9985 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > (101) 101 > (101) C24H25ClN2O2S > (101) 440.9855 > (101) 5ht1a > (101) 21 > (101) dual_101 > (101) 12749894 > (101) serotonin reuptake inhibition > (101) 0 > (101) 9.12 > (101) 2003 $$$$ Structure376 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7400 4.6585 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8772 6.6129 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5424 5.8057 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4280 7.3125 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1778 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4976 7.7655 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7604 8.1077 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0205 7.7570 0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0868 3.9220 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3645 5.5662 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9820 8.3905 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2338 8.9988 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > (102) 102 > (102) C24H25ClN2O2S > (102) 440.9855 > (102) 5ht1a > (102) 22 > (102) dual_102 > (102) 12749894 > (102) serotonin reuptake inhibition > (102) 0 > (102) 7.21 > (102) 2003 $$$$ Structure377 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7398 4.6584 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2935 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8771 6.6125 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5426 5.8056 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4255 7.3034 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8366 6.1784 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4992 7.7646 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7639 8.1017 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5310 9.5328 -1.3489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0865 3.9221 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4164 7.5767 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3635 5.5666 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9858 8.3917 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > (103) 103 > (103) C24H25ClN2O2S > (103) 440.9855 > (103) 5ht1a > (103) 23 > (103) dual_103 > (103) 12749894 > (103) serotonin reuptake inhibition > (103) 0 > (103) 7.64 > (103) 2003 $$$$ Structure378 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7400 4.6585 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8773 6.6129 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5424 5.8058 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4285 7.3132 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1779 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4976 7.7653 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7606 8.1078 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6678 7.6593 0.5970 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.2241 3.6310 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3642 5.5664 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9814 8.3902 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2334 8.9992 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9325 3.9309 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3100 3.5553 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7799 2.6634 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 22 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > (104) 104 > (104) C25H27FN2O2S > (104) 438.5574832 > (104) 5ht1a > (104) 24 > (104) dual_104 > (104) 12749894 > (104) serotonin reuptake inhibition > (104) 0 > (104) 5.17 > (104) 2003 $$$$ Structure379 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7397 4.6586 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2938 5.9312 -1.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8777 6.6125 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5421 5.8058 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4310 7.3179 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8399 6.1795 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4986 7.7661 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7616 8.1098 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5047 5.4113 1.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8105 5.8458 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0866 3.9224 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4217 7.5964 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9822 8.3908 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2331 9.0014 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7459 6.8365 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4534 5.8873 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2283 5.1450 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (105) 105 > (105) C25H28N2O3S > (105) 436.56642 > (105) 5ht1a > (105) 25 > (105) dual_105 > (105) 12749894 > (105) serotonin reuptake inhibition > (105) 0 > (105) 4.83 > (105) 2003 $$$$ Structure380 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7399 4.6584 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8774 6.6121 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5428 5.8052 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4251 7.3034 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1783 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4997 7.7643 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7632 8.1014 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5726 5.3250 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0865 3.9223 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4158 7.5776 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9865 8.3914 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2404 8.9916 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3417 5.6673 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6457 5.4046 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2627 4.2859 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (106) 106 > (106) C25H28N2O2S > (106) 420.56702 > (106) 5ht1a > (106) 26 > (106) dual_106 > (106) 12749894 > (106) serotonin reuptake inhibition > (106) 0 > (106) 10.4 > (106) 2003 $$$$ Structure381 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7399 4.6584 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8774 6.6121 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5428 5.8052 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4251 7.3034 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1783 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4997 7.7643 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7632 8.1014 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4291 9.3435 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0865 3.9223 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4158 7.5776 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3641 5.5668 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9865 8.3914 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1811 10.1915 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0781 9.5370 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5096 9.2005 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (107) 107 > (107) C25H28N2O2S > (107) 420.56702 > (107) 5ht1a > (107) 27 > (107) dual_107 > (107) 12749894 > (107) serotonin reuptake inhibition > (107) 0 > (107) 22.6 > (107) 2003 $$$$ Structure382 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7399 4.6584 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8774 6.6121 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5428 5.8052 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4251 7.3034 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1783 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4997 7.7643 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7632 8.1014 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4291 9.3435 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5726 5.3250 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0865 3.9223 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4158 7.5776 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9865 8.3914 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1811 10.1915 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0781 9.5370 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5096 9.2005 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3417 5.6673 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6457 5.4046 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2627 4.2859 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (108) 108 > (108) C26H30N2O2S > (108) 434.5936 > (108) 5ht1a > (108) 28 > (108) dual_108 > (108) 12749894 > (108) serotonin reuptake inhibition > (108) 0 > (108) 27.83 > (108) 2003 $$$$ Structure383 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7397 4.6585 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8777 6.6122 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5425 5.8054 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4293 7.3141 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8383 6.1784 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4990 7.7648 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7623 8.1065 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4988 5.4141 1.5774 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0864 3.9224 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4199 7.5914 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9830 8.3901 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2350 8.9979 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > (109) 109 > (109) C24H25FN2O2S > (109) 424.5309032 > (109) 5ht1a > (109) 29 > (109) dual_109 > (109) 12749894 > (109) serotonin reuptake inhibition > (109) 0 > (109) 14.15 > (109) 2003 $$$$ Structure242 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 60 63 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 4.3936 -5.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 4.2465 -6.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 5.0283 -4.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1724 5.5062 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 5.3533 -6.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2760 4.7264 -7.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6849 5.9553 -7.2673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 3.7570 -7.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 5.1482 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9577 6.0001 -4.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 4.6123 -8.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 4.9954 4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 4.7516 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 4.2979 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.3250 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 4.7784 3.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 5.4418 5.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 5.6714 5.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 4.9194 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 4.1076 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 4.1556 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 4.9674 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 4.7418 5.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 6.4228 5.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 6.0245 6.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 48 45 1 0 0 0 0 45 49 2 0 0 0 0 46 47 1 0 0 0 0 46 50 2 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 44 53 1 0 0 0 0 47 54 1 0 0 0 0 48 55 1 0 0 0 0 49 56 1 0 0 0 0 50 57 1 0 0 0 0 52 58 1 0 0 0 0 52 59 1 0 0 0 0 52 60 1 0 0 0 0 M END > (10) 10 > (10) C26H29ClN2O2 > (10) 436.97366 > (10) 5ht1a > (10) 2d > (10) dual_10 > (10) 11462981 > (10) serotonin reuptake inhibition > (10) 0 > (10) 1450 > (10) 2001 $$$$ Structure384 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7400 4.6585 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8773 6.6129 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5424 5.8058 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4285 7.3132 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1779 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4976 7.7653 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7606 8.1078 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6678 7.6593 0.5970 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0869 3.9221 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3642 5.5664 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9814 8.3902 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2334 8.9992 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > (110) 110 > (110) C24H25FN2O2S > (110) 424.5309032 > (110) 5ht1a > (110) 30 > (110) dual_110 > (110) 12749894 > (110) serotonin reuptake inhibition > (110) 0 > (110) 7.5 > (110) 2003 $$$$ Structure386 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7401 4.6585 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 5.9311 -1.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8779 6.6123 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5428 5.8054 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4308 7.3135 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8375 6.1766 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4973 7.7650 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7601 8.1090 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6783 7.6623 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2365 8.8546 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0868 3.9225 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3646 5.5649 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9802 8.3893 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2320 9.0003 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5984 9.7034 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3051 8.7532 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2320 9.0167 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (112) 112 > (112) C25H28N2O3S > (112) 436.56642 > (112) 5ht1a > (112) 6 > (112) dual_112 > (112) 12749894 > (112) serotonin reuptake inhibition > (112) 0 > (112) 1.44 > (112) 2003 $$$$ Structure387 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6046 4.3101 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7917 5.4996 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2734 6.1093 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3570 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5542 6.7237 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7491 5.6816 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1085 7.1627 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2327 7.4656 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0732 4.9620 -3.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2616 5.3426 -4.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6783 3.6254 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4409 6.9656 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8685 7.7413 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8701 8.2817 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1182 5.2543 -3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1697 6.3746 -4.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4034 4.6891 -5.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 62 1 0 0 0 0 M END > (113) 113 > (113) C26H30N2O3S > (113) 450.593 > (113) 5ht1a > (113) 5a > (113) dual_113 > (113) 12824042 > (113) serotonin reuptake inhibition > (113) 0 > (113) 2.76 > (113) 2003 $$$$ Structure388 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6049 4.3100 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4995 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2735 6.1092 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5849 5.3566 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5512 6.7187 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7463 5.6797 -2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1074 7.1620 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2311 7.4642 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6599 7.0192 -2.9772 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6784 3.6253 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0027 5.1072 -3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8676 7.7410 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8696 8.2798 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 17 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > (114) 114 > (114) C25H27FN2O2S > (114) 438.5574832 > (114) 5ht1a > (114) 5b > (114) dual_114 > (114) 12824042 > (114) serotonin reuptake inhibition > (114) 0 > (114) 8.77 > (114) 2003 $$$$ Structure389 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6043 4.3098 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7913 5.4994 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 6.1099 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5847 5.3574 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5457 6.7100 -2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7454 5.6806 -2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1066 7.1630 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2328 7.4617 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0406 8.4877 -0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1926 8.7380 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6779 3.6247 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4304 6.9465 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0002 5.1065 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8692 7.7437 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8792 8.9717 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8286 7.8528 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7487 9.5803 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > (115) 115 > (115) C26H30N2O3S > (115) 450.593 > (115) 5ht1a > (115) 7c > (115) dual_115 > (115) 12824042 > (115) serotonin reuptake inhibition > (115) 0 > (115) 14.49 > (115) 2003 $$$$ Structure390 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 66 70 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6046 4.3100 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7916 5.4995 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2734 6.1095 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 5.3571 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5555 6.7260 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7481 5.6809 -2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1071 7.1626 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 7.4679 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0718 4.9602 -3.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6727 7.0318 -2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9051 3.8153 -3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4641 8.1251 -2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6782 3.6252 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8656 7.7403 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8686 8.2845 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0861 3.3325 -4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4099 3.1140 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8549 4.1261 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8120 7.9140 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8620 9.0336 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3221 8.2616 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > (116) 116 > (116) C27H32N2O4S > (116) 480.61898 > (116) 5ht1a > (116) 7d > (116) dual_116 > (116) 12824042 > (116) serotonin reuptake inhibition > (116) 0 > (116) 1.3 > (116) 2003 $$$$ Structure391 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3099 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 6.1098 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3570 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5446 6.7113 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7458 5.6813 -2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1081 7.1622 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 7.4591 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1035 4.8822 -3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6785 3.6249 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4304 6.9489 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8713 7.7433 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8724 8.2740 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7376 4.0427 -3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6387 5.5185 -4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1931 4.5073 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 27 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (117) 117 > (117) C26H30N2O2S > (117) 434.5936 > (117) 5ht1a > (117) 7e > (117) dual_117 > (117) 12824042 > (117) serotonin reuptake inhibition > (117) 0 > (117) 6.85 > (117) 2003 $$$$ Structure392 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 64 68 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3099 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 6.1098 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3570 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5446 6.7113 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7458 5.6813 -2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1081 7.1622 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 7.4591 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1261 8.5961 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1035 4.8822 -3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6785 3.6249 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4304 6.9489 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8713 7.7433 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8897 8.2240 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5318 9.3603 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6042 9.0266 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7376 4.0427 -3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6387 5.5185 -4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1931 4.5073 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > (118) 118 > (118) C27H32N2O2S > (118) 448.62018 > (118) 5ht1a > (118) 7g > (118) dual_118 > (118) 12824042 > (118) serotonin reuptake inhibition > (118) 0 > (118) 94.9 > (118) 2003 $$$$ Structure393 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3099 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 6.1098 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3570 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5446 6.7113 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7458 5.6813 -2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1081 7.1622 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 7.4591 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6785 3.6249 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4304 6.9489 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0022 5.1086 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8713 7.7433 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8724 8.2740 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (119) 119 > (119) C25H28N2O2S > (119) 420.56702 > (119) 5ht1a > (119) 7h > (119) dual_119 > (119) 12824042 > (119) serotonin reuptake inhibition > (119) 0 > (119) 3.09 > (119) 2003 $$$$ Structure243 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 4.3936 -5.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 4.2465 -6.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 5.0283 -4.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1724 5.5062 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 5.3533 -6.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2760 4.7264 -7.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6849 5.9553 -7.2673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 3.7570 -7.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 5.1482 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9577 6.0001 -4.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 4.6123 -8.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 4.9985 4.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 4.7850 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.3303 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 4.3031 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 4.7587 3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 4.9700 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 4.1642 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 4.1168 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 5.4355 5.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 5.8438 5.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 5.0412 4.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 5.6339 6.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 6.9024 5.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 48 45 1 0 0 0 0 45 49 2 0 0 0 0 46 47 1 0 0 0 0 46 50 2 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 44 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 50 57 1 0 0 0 0 46 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 M END > (11) 11 > (11) C26H27ClN2O3 > (11) 450.95718 > (11) 5ht1a > (11) 2e > (11) dual_11 > (11) 11462981 > (11) serotonin reuptake inhibition > (11) 0 > (11) 550 > (11) 2001 $$$$ Structure394 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6046 4.3100 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4995 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2728 6.1099 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5843 5.3572 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5511 6.7211 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7470 5.6814 -2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1072 7.1634 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2304 7.4658 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0686 4.9656 -3.7640 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6784 3.6250 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4377 6.9617 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8678 7.7424 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8688 8.2815 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 27 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (120) 120 > (120) C25H27FN2O2S > (120) 438.5574832 > (120) 5ht1a > (120) 7i > (120) dual_120 > (120) 12824042 > (120) serotonin reuptake inhibition > (120) 0 > (120) 13.87 > (120) 2003 $$$$ Structure395 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6045 4.3099 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4994 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2731 6.1091 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5850 5.3567 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5461 6.7098 -2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7460 5.6805 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1086 7.1614 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2334 7.4583 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0366 8.4772 -0.7659 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6778 3.6251 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4315 6.9467 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0014 5.1076 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8713 7.7424 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 29 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (121) 121 > (121) C25H27FN2O2S > (121) 438.5574832 > (121) 5ht1a > (121) 7j > (121) dual_121 > (121) 12824042 > (121) serotonin reuptake inhibition > (121) 0 > (121) 5.52 > (121) 2003 $$$$ Structure396 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6050 4.3101 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7917 5.4996 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2734 6.1088 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5850 5.3567 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5463 6.7106 -2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7467 5.6810 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1105 7.1623 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2348 7.4585 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8148 7.8894 0.6926 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6786 3.6255 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4316 6.9475 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0025 5.1080 -3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8769 8.2733 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 28 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (122) 122 > (122) C25H27FN2O2S > (122) 438.5574832 > (122) 5ht1a > (122) 7k > (122) dual_122 > (122) 12824042 > (122) serotonin reuptake inhibition > (122) 0 > (122) 21.95 > (122) 2003 $$$$ Structure397 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3100 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4995 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2734 6.1092 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5849 5.3565 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5503 6.7184 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7460 5.6802 -2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1077 7.1617 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2317 7.4628 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9750 7.1043 -3.1802 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6783 3.6253 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0024 5.1079 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8681 7.7412 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8704 8.2786 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (123) 123 > (123) C25H27ClN2O2S > (123) 455.01208 > (123) 5ht1a > (123) 7m > (123) dual_123 > (123) 12824042 > (123) serotonin reuptake inhibition > (123) 0 > (123) 8.34 > (123) 2003 $$$$ Structure398 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6047 4.3099 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2729 6.1094 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5848 5.3568 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5455 6.7103 -2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7461 5.6806 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1080 7.1621 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2313 7.4597 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2630 8.7691 -0.6601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6782 3.6250 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4308 6.9479 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0021 5.1076 -3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8712 7.7429 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 29 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (124) 124 > (124) C25H27ClN2O2S > (124) 455.01208 > (124) 5ht1a > (124) 7n > (124) dual_124 > (124) 12824042 > (124) serotonin reuptake inhibition > (124) 0 > (124) 24.85 > (124) 2003 $$$$ Structure399 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3099 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 6.1098 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3570 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5446 6.7113 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7458 5.6813 -2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1081 7.1622 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 7.4591 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1035 4.8822 -3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2854 5.3842 -4.4450 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.0698 4.9791 -4.8274 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.2875 3.5413 -3.5354 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6785 3.6249 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4304 6.9489 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8713 7.7433 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8724 8.2740 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (125) 125 > (125) C26H27F3N2O2S > (125) 488.5649896 > (125) 5ht1a > (125) 7o > (125) dual_125 > (125) 12824042 > (125) serotonin reuptake inhibition > (125) 0 > (125) 24.23 > (125) 2003 $$$$ Structure400 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 64 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 1.4565 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3556 2.4789 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3930 2.8183 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4121 3.9398 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6928 3.3243 0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6458 4.4238 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8517 4.5784 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2884 5.6640 -1.2913 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8644 6.4159 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5982 5.7095 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4264 7.2482 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8981 6.1529 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4259 7.5392 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6967 7.9461 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 1.6810 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 0.7811 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 0.7383 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9850 3.1250 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2494 1.9551 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 3.1782 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 4.4497 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 4.6515 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 2.6932 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2546 3.9152 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4224 7.5769 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4779 5.6195 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8599 8.0889 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1267 8.8135 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 1.1196 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 2.0870 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7895 0.7447 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2832 -0.2228 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 15 31 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (126) 126 > (126) C26H28N2O2S > (126) 432.57772 > (126) 5ht1a > (126) 9 > (126) dual_126 > (126) 12824042 > (126) serotonin reuptake inhibition > (126) 0 > (126) 30.55 > (126) 2003 $$$$ Structure401 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 68 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 1.4565 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3556 2.4789 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3930 2.8183 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4121 3.9398 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6928 3.3243 0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6458 4.4238 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8514 4.5786 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2886 5.6641 -1.2912 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8648 6.4164 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5974 5.7101 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4316 7.2623 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9012 6.1543 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4248 7.5409 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6945 7.9540 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 1.6810 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 0.7811 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6319 5.4844 1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9399 5.9861 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.5049 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 0.7383 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9850 3.1250 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2494 1.9551 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 3.1782 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 4.4497 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 4.6515 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 2.6932 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2547 3.9153 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4272 7.5950 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8556 8.0881 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1186 8.8223 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 1.1196 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 2.0870 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7895 0.7447 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2832 -0.2228 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4135 5.3612 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8651 7.0093 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5390 5.9706 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 15 31 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > (127) 127 > (127) C27H30N2O3S > (127) 462.6037 > (127) 5ht1a > (127) 10 > (127) dual_127 > (127) 12824042 > (127) serotonin reuptake inhibition > (127) 0 > (127) 15.7 > (127) 2003 $$$$ Structure327 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 65 69 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6047 4.3102 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7918 5.4996 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2731 6.1097 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5841 5.3574 -1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5539 6.7240 -2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7490 5.6821 -2.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1083 7.1636 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2322 7.4664 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0731 4.9626 -3.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2614 5.3432 -4.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6787 3.6252 -3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4406 6.9659 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8682 7.7424 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8693 8.2828 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4032 4.6897 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1181 5.2550 -3.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1694 6.3752 -4.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > (128) 128 > (128) C27H32N2O3S > (128) 464.61958 > (128) 5ht1a > (128) 1 > (128) dual_128 > (128) 14592479 > (128) serotonin reuptake inhibition > (128) 0 > (128) 20.2 > (128) 2003 $$$$ Structure328 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6051 4.3102 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7918 5.4996 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2735 6.1087 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5850 5.3568 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5463 6.7105 -2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7470 5.6813 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1108 7.1625 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2348 7.4587 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8151 7.8897 0.6925 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6787 3.6256 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4314 6.9478 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0027 5.1083 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8769 8.2735 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (129) 129 > (129) C26H29FN2O2S > (129) 452.5840632 > (129) 5ht1a > (129) 5 > (129) dual_129 > (129) 14592479 > (129) serotonin reuptake inhibition > (129) 0 > (129) 2.12 > (129) 2003 $$$$ Structure244 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 46 48 0 0 0 0 0 0 0 0999 V2000 -0.6674 2.5000 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 2.1625 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 2.5191 3.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 3.2157 3.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 3.5599 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 3.2029 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 3.5671 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 4.3258 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 5.8254 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 6.5726 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 8.0131 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 6.3059 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 7.0381 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 8.4786 -0.7635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 8.7453 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 9.1894 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 10.5708 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 8.5152 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0004 9.2202 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9756 10.5970 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 11.2708 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4630 11.4800 -0.2634 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 2.2172 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 1.6191 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 2.2527 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 3.4910 4.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 4.1040 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 4.1241 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 4.0081 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 6.0408 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 6.1238 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 8.3864 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 8.1860 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 5.2341 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 6.6598 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 6.6648 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 6.8652 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 9.8171 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 8.3914 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 11.0972 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8386 7.4406 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9448 8.6964 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 12.3449 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 3.2349 -1.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.6753 -2.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 3.3769 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > (12) 12 > (12) C19H22ClN3O > (12) 343.85048 > (12) 5ht1a > (12) 2g > (12) dual_12 > (12) 11462981 > (12) serotonin reuptake inhibition > (12) 0 > (12) >5000 > (12) 2001 $$$$ Structure329 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3100 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4996 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2726 6.1097 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3571 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5451 6.7108 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7462 5.6813 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1085 7.1624 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2306 7.4595 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6786 3.6250 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4307 6.9485 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0026 5.1086 -3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8718 7.7433 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8724 8.2741 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (130) 130 > (130) C26H30N2O2S > (130) 434.5936 > (130) 5ht1a > (130) 9 > (130) dual_130 > (130) 14592479 > (130) serotonin reuptake inhibition > (130) 2.12 > (130) 7.11 > (130) 2003 $$$$ Structure330 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 65 69 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6043 4.3099 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2726 6.1099 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 5.3575 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5466 6.7090 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7459 5.6805 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1072 7.1630 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2329 7.4617 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0410 8.4873 -0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1939 8.7365 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6780 3.6248 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4318 6.9448 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0006 5.1065 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8699 7.7435 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8816 8.9699 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8294 7.8510 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7502 9.5787 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > (131) 131 > (131) C27H32N2O3S > (131) 464.61958 > (131) 5ht1a > (131) 10 > (131) dual_131 > (131) 14592479 > (131) serotonin reuptake inhibition > (131) 0 > (131) 13.48 > (131) 2003 $$$$ Structure331 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 69 73 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6042 4.3100 -2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7916 5.4995 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2734 6.1093 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 5.3574 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5556 6.7219 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7491 5.6810 -2.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1079 7.1631 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2357 7.4672 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0385 8.4945 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1922 8.7523 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0709 4.9599 -3.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2587 5.3386 -4.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6779 3.6253 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4415 6.9623 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8673 7.7415 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8812 8.9891 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8315 7.8695 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7439 9.5950 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3986 4.6840 -5.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1162 5.2504 -3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1671 6.3703 -4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > (132) 132 > (132) C28H34N2O4S > (132) 494.64556 > (132) 5ht1a > (132) 11 > (132) dual_132 > (132) 14592479 > (132) serotonin reuptake inhibition > (132) 0 > (132) 23.15 > (132) 2003 $$$$ Structure332 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 64 68 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3100 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4996 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2726 6.1097 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3571 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5451 6.7108 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7462 5.6813 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1085 7.1624 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2306 7.4595 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1040 4.8821 -3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6786 3.6250 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4307 6.9485 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8718 7.7433 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8724 8.2741 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7378 4.0426 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6393 5.5183 -4.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1936 4.5075 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > (133) 133 > (133) C27H32N2O2S > (133) 448.62018 > (133) 5ht1a > (133) 12 > (133) dual_133 > (133) 14592479 > (133) serotonin reuptake inhibition > (133) 0 > (133) 10.52 > (133) 2003 $$$$ Structure333 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 67 71 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 4.3100 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4996 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2726 6.1097 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3571 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5451 6.7108 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7462 5.6813 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1085 7.1624 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2306 7.4595 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1040 4.8821 -3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1261 8.5962 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6786 3.6250 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4307 6.9485 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8718 7.7433 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7378 4.0426 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6393 5.5183 -4.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1936 4.5075 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8889 8.2238 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5319 9.3610 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6053 9.0260 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > (134) 134 > (134) C28H34N2O2S > (134) 462.64676 > (134) 5ht1a > (134) 14 > (134) dual_134 > (134) 14592479 > (134) serotonin reuptake inhibition > (134) 0 > (134) 104.63 > (134) 2003 $$$$ Structure334 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6047 4.3100 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7916 5.4996 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2729 6.1098 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5843 5.3573 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5512 6.7209 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7472 5.6815 -2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1079 7.1633 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2313 7.4649 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0689 4.9657 -3.7641 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6785 3.6251 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4378 6.9615 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8683 7.7425 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8698 8.2805 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (135) 135 > (135) C26H29FN2O2S > (135) 452.5840632 > (135) 5ht1a > (135) 15 > (135) dual_135 > (135) 14592479 > (135) serotonin reuptake inhibition > (135) 0 > (135) 0.75 > (135) 2003 $$$$ Structure335 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6049 4.3101 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7916 5.4995 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2733 6.1094 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5847 5.3569 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5510 6.7189 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7464 5.6801 -2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1078 7.1622 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2316 7.4638 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6597 7.0194 -2.9779 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6786 3.6253 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0030 5.1074 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8679 7.7413 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8700 8.2796 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 28 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (136) 136 > (136) C26H29FN2O2S > (136) 452.5840632 > (136) 5ht1a > (136) 16 > (136) dual_136 > (136) 14592479 > (136) serotonin reuptake inhibition > (136) 0 > (136) 5.65 > (136) 2003 $$$$ Structure336 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6045 4.3099 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 5.4995 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2726 6.1098 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 5.3573 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5455 6.7104 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7461 5.6810 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1080 7.1627 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2318 7.4605 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0343 8.4800 -0.7682 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6783 3.6249 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4308 6.9475 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0019 5.1075 -3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8710 7.7434 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (137) 137 > (137) C26H29FN2O2S > (137) 452.5840632 > (137) 5ht1a > (137) 17 > (137) dual_137 > (137) 14592479 > (137) serotonin reuptake inhibition > (137) 0 > (137) 12.35 > (137) 2003 $$$$ Structure337 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 2.9871 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 4.0026 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4659 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4860 2.4359 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 3.2622 -1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5199 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2607 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6049 4.3100 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 5.4996 -0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2727 6.1097 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5845 5.3571 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5455 6.7115 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7463 5.6811 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1083 7.1625 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 7.4598 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9693 7.0938 -3.1876 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.5121 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 2.3060 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.6925 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 4.5590 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 0.8860 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 1.8730 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 3.1013 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 2.6007 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.1717 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3755 -0.0420 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4608 1.0994 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6787 3.6250 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0027 5.1080 -3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8711 7.7433 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8720 8.2749 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 1 0 0 0 0 27 26 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 28 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > (138) 138 > (138) C26H29ClN2O2S > (138) 469.03866 > (138) 5ht1a > (138) 18 > (138) dual_138 > (138) 14592479 > (138) serotonin reuptake inhibition > (138) 0 > (138) 15.65 > (138) 2003 $$$$ Structure338 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 66 70 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3762 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6901 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.0087 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 1.3834 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 2.0871 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 3.4653 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 2.3148 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 3.5792 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 4.8430 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 2.0432 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 1.2529 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 2.1726 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8844 1.3315 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.2193 -0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0124 2.9836 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 3.9986 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3017 1.4619 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4854 2.4315 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4915 3.2577 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6450 2.9073 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4447 0.5158 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6195 4.2559 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6047 4.3049 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7922 5.4947 -0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2741 6.1039 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5849 5.3515 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5551 6.7175 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7497 5.6756 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1096 7.1570 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2340 7.4595 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0735 4.9560 -3.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2621 5.3361 -4.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 5.9036 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 4.8276 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -0.5535 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -1.7700 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.5549 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 4.2813 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 2.1174 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 0.6287 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 0.6190 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 2.8666 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.7046 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.7005 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 3.5089 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1203 2.3025 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0427 4.6887 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 4.5550 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2862 0.8821 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4156 1.8683 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3914 3.0969 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6246 2.5962 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 2.3523 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6022 -0.1755 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3741 -0.0464 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4598 1.0954 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6782 3.6202 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4420 6.9591 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8698 7.7357 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8716 8.2754 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1187 5.2475 -3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1705 6.3681 -4.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4036 4.6826 -5.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 3.9821 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 5.6620 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 2 0 0 0 0 27 26 1 0 0 0 0 26 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 10 34 2 0 0 0 0 10 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > (139) 139 > (139) C27H31N3O4S > (139) 493.61774 > (139) 5ht1a > (139) 19 > (139) dual_139 > (139) 14592479 > (139) serotonin reuptake inhibition > (139) 0 > (139) 12.65 > (139) 2003 $$$$ Structure245 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 50 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4989 9.2278 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 10.5996 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 8.5589 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 9.2592 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8864 10.6301 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 11.2983 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 11.3188 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 11.1200 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 7.4914 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8178 8.7391 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6926 12.3652 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9850 12.7282 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3717 13.1874 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5389 12.9181 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 13.1541 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 2 0 0 0 0 22 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 M END > (13) 13 > (13) C20H24N2O2 > (13) 324.41676 > (13) 5ht1a > (13) 3a > (13) dual_13 > (13) 11462981 > (13) serotonin reuptake inhibition > (13) 0 > (13) 5000 > (13) 2001 $$$$ Structure339 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 64 68 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3783 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -0.6855 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 0.0001 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.3903 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.0834 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 3.5072 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 2.3122 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 3.5570 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 4.8236 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 2.0467 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2574 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 2.1781 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3381 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 2.2268 -0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0120 2.9911 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 4.0071 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.4705 -0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4855 2.4410 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4908 3.2673 -1.3426 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6446 2.9129 1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 0.5245 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6181 4.2664 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6032 4.3162 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7897 5.5053 -0.0675 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2712 6.1157 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5825 5.3635 -1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5516 6.7312 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7470 5.6886 -2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1058 7.1695 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2299 7.4729 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0714 4.9692 -3.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2597 5.3503 -4.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -0.5551 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -1.7654 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -0.5432 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 4.3460 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 5.1238 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 4.6493 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 5.6138 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 0.6332 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 0.6235 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 2.8721 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 0.7111 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.7072 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 3.5157 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1204 2.3100 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0409 4.6970 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1374 4.5635 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 0.8906 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4161 1.8786 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3909 3.1063 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6244 2.6058 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 2.3579 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 -0.1675 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3761 -0.0370 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4609 1.1040 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6772 3.6315 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4383 6.9734 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8655 7.7480 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8668 8.2893 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1163 5.2625 -3.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1672 6.3823 -4.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4018 4.6969 -5.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 2 0 0 0 0 27 26 1 0 0 0 0 26 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > (140) 140 > (140) C27H31NO4S > (140) 465.60434 > (140) 5ht1a > (140) 23 > (140) dual_140 > (140) 14592479 > (140) serotonin reuptake inhibition > (140) 0 > (140) 4.84 > (140) 2003 $$$$ Structure340 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 68 72 0 0 0 0 0 0 0 0999 V2000 -0.1034 1.6397 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.2845 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.3368 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 0.3840 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 1.7512 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.3848 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 3.7969 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.7168 1.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 3.9299 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 5.2218 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 2.2469 0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 1.4226 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 2.2759 0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8863 1.4210 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 2.2670 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 3.1185 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1670 4.0854 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3010 1.4533 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5261 2.3705 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4718 3.2845 -1.4279 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9746 2.7757 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 0.5887 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6443 4.2309 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 4.3019 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9657 5.3722 -0.1121 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.4143 5.9713 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6036 5.2888 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6025 6.5951 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7226 5.6171 -2.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3237 6.9601 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4019 7.2681 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9285 4.9647 -4.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0768 5.3451 -4.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3407 0.5517 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -0.2945 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.3971 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -0.1115 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 4.5820 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 2.5610 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 5.3436 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 5.2006 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 6.0559 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 0.9693 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 0.6391 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 3.1116 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 0.9678 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 0.6375 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 3.6857 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 2.4948 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 4.7189 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1027 4.7067 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4328 1.7665 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5278 2.9769 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5093 2.6801 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 2.0856 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 -0.0653 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2170 -0.0153 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2811 1.2307 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5404 3.6750 -3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4539 6.8403 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1779 7.4846 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0974 8.0342 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9768 5.1755 -4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0068 6.4013 -5.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1229 4.7487 -5.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1994 1.1564 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 0.0471 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -0.1908 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 29 27 2 0 0 0 0 27 26 1 0 0 0 0 26 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 18 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > (141) 141 > (141) C28H34N2O3S > (141) 478.64616 > (141) 5ht1a > (141) 28 > (141) dual_141 > (141) 14592479 > (141) serotonin reuptake inhibition > (141) 0 > (141) 9.42 > (141) 2003 $$$$ Structure342 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 66 71 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3770 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6883 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.0050 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.3871 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.0844 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.5079 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 2.3278 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 3.5861 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.0450 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2551 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1753 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 2.2228 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 1.4565 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3556 2.4789 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3930 2.8183 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4121 3.9398 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6928 3.3242 0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6454 2.9100 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6458 4.4238 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8514 4.5786 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 5.6641 -1.2911 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8648 6.4164 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5974 5.7101 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4316 7.2623 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9012 6.1543 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4248 7.5409 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6945 7.9540 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6319 5.4844 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9399 5.9861 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 0.7811 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 1.6810 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 4.8681 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.7683 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.5494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3370 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1289 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.6309 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.6212 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.8693 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.7077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.7037 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 0.7383 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9850 3.1250 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2494 1.9551 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 3.1782 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 4.4497 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 4.6515 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 2.6932 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.3551 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2547 3.9153 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4272 7.5950 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8556 8.0881 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1187 8.8222 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4135 5.3611 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8651 7.0092 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5390 5.9706 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7895 0.7447 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2832 -0.2228 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 1.1196 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 2.0871 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.1723 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 4.7118 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.6475 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 33 32 1 0 0 0 0 9 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > (143) 143 > (143) C28H32N2O3S > (143) 476.63028 > (143) 5ht1a > (143) 33 > (143) dual_143 > (143) 14592479 > (143) serotonin reuptake inhibition > (143) 0 > (143) 20.9 > (143) 2003 $$$$ Structure343 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 67 72 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3762 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6901 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -0.0087 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 1.3834 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 2.0871 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 3.4653 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 2.3148 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 3.5791 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 2.0432 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 1.2529 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 2.1726 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8844 1.3315 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.2193 -0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2716 1.4525 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3551 2.4746 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 2.8146 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4121 3.9358 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 3.3198 0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6450 2.9073 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6459 4.4190 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8516 4.5733 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2892 5.6594 -1.2912 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8657 6.4111 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5981 5.7046 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4328 7.2561 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9020 6.1484 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4260 7.5354 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6959 7.9481 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6324 5.4781 1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9406 5.9794 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7013 0.7770 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 1.6771 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 4.8430 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 4.8276 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 5.9035 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -0.5535 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -1.7700 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.5549 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 4.2813 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 2.1174 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 0.6287 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 0.6190 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 2.8666 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.7046 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.7005 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0867 0.7344 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9847 3.1207 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2486 1.9505 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 3.1748 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 4.4456 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9992 4.6476 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1596 2.6885 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 2.3523 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2547 3.9099 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4285 7.5884 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8571 8.0829 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1204 8.8162 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8662 7.0026 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5397 5.9637 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4140 5.3542 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7884 0.7401 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2817 -0.2268 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 1.1159 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 2.0828 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 3.9821 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 5.6620 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 33 32 1 0 0 0 0 9 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > (144) 144 > (144) C28H31N3O4S > (144) 505.62844 > (144) 5ht1a > (144) 34 > (144) dual_144 > (144) 14592479 > (144) serotonin reuptake inhibition > (144) 0 > (144) 12.36 > (144) 2003 $$$$ Structure402 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 63 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 6.3368 2.2282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0414 6.8424 2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 7.6338 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7507 8.1093 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 7.6536 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 8.3962 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 7.5076 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 8.1370 3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 9.4095 5.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 8.9541 4.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 7.7682 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 8.1998 3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 9.0264 4.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 9.4848 5.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1730 10.2874 6.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 10.6641 6.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 10.2404 6.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 5.4089 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 6.5364 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 7.7346 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 9.1980 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 7.7022 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 8.5215 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 9.3663 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 8.0624 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 7.1339 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 9.2383 4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 7.1337 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4340 7.9087 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3730 9.2019 5.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0239 10.6380 6.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7591 11.3018 7.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 10.5407 6.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > (145) 145 > (145) C27H27NO3 > (145) 413.50818 > (145) 5ht1a > (145) 16 > (145) dual_145 > (145) 14698193 > (145) serotonin reuptake inhibition > (145) 0.0767 > (145) 0 > (145) 2004 $$$$ Structure403 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 63 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 6.3368 2.2282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0416 6.8419 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 7.6337 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7514 8.1090 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 7.6542 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 8.3965 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 7.5080 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 7.2765 3.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 8.1370 3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 9.4375 3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 9.8984 4.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2384 9.0900 4.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 7.7643 4.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3372 6.9109 4.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3168 5.6319 3.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 5.1539 3.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 5.9552 2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 5.4090 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 6.5357 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 7.7343 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 9.1977 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 7.7014 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 8.5223 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 9.3664 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 8.0627 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 7.1347 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 10.0992 3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 10.9152 4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 9.4687 5.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1829 7.2681 5.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1521 4.9782 4.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 4.1348 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 5.5728 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 23 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > (146) 146 > (146) C27H27NO3 > (146) 413.50818 > (146) 5ht1a > (146) 17 > (146) dual_146 > (146) 14698193 > (146) serotonin reuptake inhibition > (146) 0.951 > (146) 0 > (146) 2004 $$$$ Structure404 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 61 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 6.3368 2.2282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0415 6.8420 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 7.6338 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7512 8.1091 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 7.6538 2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 8.3964 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 7.5079 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 8.1362 3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 9.3769 3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 7.3673 3.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0812 8.2399 4.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 9.4465 4.3474 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3079 7.7879 4.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 6.0613 3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9091 5.6350 3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7111 6.4955 4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 5.2194 2.5578 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 5.4089 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 6.5361 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 7.7344 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 9.1978 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 7.7017 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 8.5221 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 9.3664 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 8.0626 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 7.1344 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 10.1863 3.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 10.2324 4.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9431 8.4504 5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2398 4.6253 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6636 6.1500 4.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 0 0 0 0 25 24 2 0 0 0 0 24 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > (147) 147 > (147) C25H25FN2O3 > (147) 420.4760032 > (147) 5ht1a > (147) 18 > (147) dual_147 > (147) 14698193 > (147) serotonin reuptake inhibition > (147) 0.138 > (147) 0 > (147) 2004 $$$$ Structure405 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 57 62 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 6.3368 2.2282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0415 6.8419 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 7.6337 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7514 8.1090 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 7.6542 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 8.3965 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 7.5080 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 8.1367 3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 7.7687 4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 9.0920 4.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 9.9006 4.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 9.4371 3.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 7.2765 3.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 6.0203 2.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 5.2193 3.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 5.6385 3.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 6.9132 4.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 5.4090 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 6.5357 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 7.7343 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 9.1977 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 7.7015 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 8.5223 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 9.3664 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 8.0627 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 7.1347 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 9.4706 5.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 10.9168 4.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 10.0976 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1470 4.2088 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1058 4.9567 4.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1938 7.2552 4.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 26 22 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > (148) 148 > (148) C26H26N2O3 > (148) 414.49624 > (148) 5ht1a > (148) 19 > (148) dual_148 > (148) 14698193 > (148) serotonin reuptake inhibition > (148) 0.109 > (148) 0 > (148) 2004 $$$$ Structure406 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 56 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 6.3368 2.2282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0413 6.8425 2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 7.6339 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7506 8.1093 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 7.6542 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 8.3961 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 7.5075 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 8.1381 3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 9.0466 4.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 9.4109 5.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 8.9616 4.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 7.7781 2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 8.2337 3.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0431 7.7812 3.0696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 9.6155 5.5488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 5.4088 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 6.5365 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 7.7346 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 9.1981 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 7.7023 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 8.5213 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 9.3663 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 8.0623 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 7.1337 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 10.0450 5.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 9.2463 4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 7.1447 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 25 22 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > (149) 149 > (149) C23H23Cl2NO3 > (149) 432.33962 > (149) 5ht1a > (149) 20 > (149) dual_149 > (149) 14698193 > (149) serotonin reuptake inhibition > (149) 0.26 > (149) 0 > (149) 2004 $$$$ Structure246 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 52 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 8.2112 6.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 9.5325 6.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 7.3482 7.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 7.8058 8.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 9.1269 8.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 9.9884 7.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 9.5764 9.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 10.2034 5.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 6.3193 6.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 7.1346 9.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 11.0160 7.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 10.9482 10.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 11.5838 9.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 11.1314 10.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 11.1755 11.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 22 45 1 0 0 0 0 7 46 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 45 50 1 0 0 0 0 M END > (14) 14 > (14) C20H26N2O2 > (14) 326.43264 > (14) 5ht1a > (14) 3b > (14) dual_14 > (14) 11462981 > (14) serotonin reuptake inhibition > (14) 0 > (14) >5000 > (14) 2001 $$$$ Structure407 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 8.9818 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 8.5539 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 8.4265 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 8.8383 4.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 9.1283 4.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 9.5569 5.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2142 9.8247 5.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7408 9.6806 4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9604 9.2679 3.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1599 8.4377 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 8.2042 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 8.9413 5.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 9.6727 6.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8554 10.1536 6.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7839 9.8994 3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3822 9.1611 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 19 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > (150) 150 > (150) C27H29NO4 > (150) 431.52346 > (150) 5ht1a > (150) 21 > (150) dual_150 > (150) 14698193 > (150) serotonin reuptake inhibition > (150) 0 > (150) 0.81 > (150) 2004 $$$$ Structure408 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 64 69 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 8.9818 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 8.5539 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 8.4265 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 8.8383 4.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 9.1283 4.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 9.5569 5.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2142 9.8247 5.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7408 9.6806 4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9604 9.2679 3.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 2.1021 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1599 8.4377 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 8.2042 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 8.9413 5.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 9.6727 6.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8554 10.1536 6.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7839 9.8994 3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3822 9.1611 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 2.7267 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 2.7357 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 1.4904 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 12 32 1 0 0 0 0 19 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > (151) 151 > (151) C28H31NO4 > (151) 445.55004 > (151) 5ht1a > (151) 22 > (151) dual_151 > (151) 14698193 > (151) serotonin reuptake inhibition > (151) 0 > (151) 5.87 > (151) 2004 $$$$ Structure409 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 8.9822 3.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 8.5609 2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 8.4289 3.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 8.8502 4.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 9.1299 4.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6490 9.1965 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 8.4461 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 8.2103 4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 8.9604 5.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 9.4590 5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 19 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > (152) 152 > (152) C23H27NO4 > (152) 381.46478 > (152) 5ht1a > (152) 23 > (152) dual_152 > (152) 14698193 > (152) serotonin reuptake inhibition > (152) 0 > (152) 1.53 > (152) 2004 $$$$ Structure410 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 8.9822 3.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 8.5609 2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 8.4289 3.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 8.8502 4.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 9.1299 4.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 2.1021 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6490 9.1965 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 8.4461 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 8.2103 4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 8.9604 5.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 9.4590 5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 2.7267 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 2.7357 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 1.4904 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 12 28 1 0 0 0 0 19 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > (153) 153 > (153) C24H29NO4 > (153) 395.49136 > (153) 5ht1a > (153) 24 > (153) dual_153 > (153) 14698193 > (153) serotonin reuptake inhibition > (153) 0 > (153) 3.05 > (153) 2004 $$$$ Structure411 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 9.5424 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 9.1212 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 7.8679 3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 8.2921 4.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0995 9.1303 4.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 7.0429 4.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 6.6519 5.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 10.1948 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 9.4448 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 7.9669 5.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 9.4610 5.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 5.9955 5.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 7.5381 6.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 6.1237 5.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > (154) 154 > (154) C24H29NO5 > (154) 411.49076 > (154) 5ht1a > (154) 25 > (154) dual_154 > (154) 14698193 > (154) serotonin reuptake inhibition > (154) 0 > (154) 39 > (154) 2004 $$$$ Structure412 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 8.8555 4.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 8.4344 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 8.5663 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 8.9876 3.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 9.1290 4.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0576 9.2930 3.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 8.1336 3.2475 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4981 10.2828 3.9526 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2020 9.7462 1.7517 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 8.9699 5.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 8.2201 4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 8.4557 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 9.4581 5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 19 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > (155) 155 > (155) C24H26F3NO4 > (155) 449.4627496 > (155) 5ht1a > (155) 26 > (155) dual_155 > (155) 14698193 > (155) serotonin reuptake inhibition > (155) 0 > (155) 0.33 > (155) 2004 $$$$ Structure413 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 8.8555 4.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 8.4344 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 8.5663 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 8.9876 3.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 9.1290 4.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0576 9.2930 3.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 8.1336 3.2475 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4981 10.2828 3.9526 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2020 9.7462 1.7517 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 2.1021 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 8.9699 5.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 8.2201 4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 8.4557 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 9.4581 5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 2.7267 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 2.7357 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 1.4904 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 12 32 1 0 0 0 0 19 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > (156) 156 > (156) C25H28F3NO4 > (156) 463.4893296 > (156) 5ht1a > (156) 27 > (156) dual_156 > (156) 14698193 > (156) serotonin reuptake inhibition > (156) 0 > (156) 2.92 > (156) 2004 $$$$ Structure414 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 57 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 9.1018 4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 8.3740 3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 7.9877 2.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 8.9726 3.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 9.3924 4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6835 9.4309 5.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 8.1287 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 9.9577 5.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 26 22 1 0 0 0 0 22 27 2 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > (157) 157 > (157) C21H25N3O4 > (157) 383.4409 > (157) 5ht1a > (157) 28 > (157) dual_157 > (157) 14698193 > (157) serotonin reuptake inhibition > (157) 0 > (157) 46 > (157) 2004 $$$$ Structure415 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 9.1018 4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 8.3740 3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 7.9877 2.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 8.9726 3.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 9.3924 4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 2.1021 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6835 9.4309 5.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 8.1287 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 9.9577 5.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 2.7357 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 1.4904 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 2.7267 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 26 22 1 0 0 0 0 22 27 2 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 12 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > (158) 158 > (158) C22H27N3O4 > (158) 397.46748 > (158) 5ht1a > (158) 29 > (158) dual_158 > (158) 14698193 > (158) serotonin reuptake inhibition > (158) 0 > (158) 61.6 > (158) 2004 $$$$ Structure416 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 63 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 9.4335 3.8608 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 8.4411 4.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 7.8866 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 9.0868 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 7.0537 4.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 8.1611 6.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 7.3480 6.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 6.7964 5.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.8410 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 9.4792 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 6.6172 3.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 8.5881 6.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 7.1346 7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 6.1570 6.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 26 22 1 0 0 0 0 22 27 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 28 26 2 0 0 0 0 26 25 1 0 0 0 0 25 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > (159) 159 > (159) C25H27NO4S > (159) 437.55118 > (159) 5ht1a > (159) 30 > (159) dual_159 > (159) 14698193 > (159) serotonin reuptake inhibition > (159) 0 > (159) 1.6 > (159) 2004 $$$$ Structure247 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 66 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 4.3943 -5.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 4.2468 -6.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 5.0287 -4.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1737 5.5078 -5.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 5.3558 -6.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 4.7265 -7.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3827 5.8287 -7.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 3.7568 -7.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 5.1478 -3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9585 6.0013 -4.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 4.6118 -8.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4317 5.6377 -8.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3569 6.0601 -8.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3954 4.5716 -8.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5800 6.1357 -8.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 22 45 1 0 0 0 0 44 46 1 0 0 0 0 7 47 1 0 0 0 0 50 47 1 0 0 0 0 47 51 2 0 0 0 0 48 49 1 0 0 0 0 48 52 2 0 0 0 0 49 50 2 0 0 0 0 51 52 1 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 49 57 1 0 0 0 0 50 58 1 0 0 0 0 51 59 1 0 0 0 0 52 60 1 0 0 0 0 45 61 1 0 0 0 0 45 62 1 0 0 0 0 45 63 1 0 0 0 0 M END > (15) 15 > (15) C27H29F3N2O2 > (15) 470.5265696 > (15) 5ht1a > (15) 3c > (15) dual_15 > (15) 11462981 > (15) serotonin reuptake inhibition > (15) 0 > (15) >5000 > (15) 2001 $$$$ Structure417 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3842 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.7145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0462 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.3395 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.0586 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.0675 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.4200 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.1005 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1006 3.4485 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.9960 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 1.1942 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 5.5772 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 6.2174 0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 7.6946 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1265 8.2931 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.8362 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 6.2995 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 7.8278 1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7651 6.7029 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 7.9309 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 8.2870 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 8.3883 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 9.4335 3.8608 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 8.4411 4.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 7.8866 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 9.0868 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 7.0537 4.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 8.1611 6.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 7.3480 6.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 6.7964 5.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 2.1021 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.5299 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.7943 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.6044 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 4.0117 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9421 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5322 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.5695 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5605 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 6.0721 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 5.6592 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 8.0981 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.9535 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 9.3813 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.7684 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.9769 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 5.8702 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 6.1533 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 7.0125 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 8.8443 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 7.9851 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 8.1357 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 9.4792 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 6.6172 3.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 8.5881 6.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 7.1346 7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 6.1570 6.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 2.7267 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 2.7357 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 1.4904 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 1 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 26 22 1 0 0 0 0 22 27 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 28 26 2 0 0 0 0 26 25 1 0 0 0 0 25 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 12 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > (160) 160 > (160) C26H29NO4S > (160) 451.57776 > (160) 5ht1a > (160) 31 > (160) dual_160 > (160) 14698193 > (160) serotonin reuptake inhibition > (160) 0 > (160) 16.7 > (160) 2004 $$$$ Structure418 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 65 68 0 0 0 0 0 0 0 0999 V2000 -0.5663 1.4703 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 0.0962 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -0.5125 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 0.2645 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 1.6399 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 2.2401 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.9033 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 -4.5541 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -3.8806 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -2.3689 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -2.5769 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 -4.0886 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -0.3270 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 0.5319 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -6.6819 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 -6.0139 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -8.7600 2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -8.1340 1.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -8.8682 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -7.9593 3.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -8.9095 3.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -8.0966 4.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -7.2567 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -6.3065 3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -7.1194 2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -9.9676 2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -8.2276 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -8.9682 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 -10.3299 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -10.9004 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -10.1678 0.4571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 1.9436 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -0.5031 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 2.2444 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 3.3131 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -4.1045 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -4.2326 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -2.1425 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -1.8651 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -2.2248 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -2.3529 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -4.5923 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -4.3149 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -0.0660 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 1.2370 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 1.0799 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -6.3176 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 -6.4417 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -6.3204 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -6.3147 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 -7.3017 3.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -9.5078 4.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -9.5671 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -7.4389 5.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -8.7735 5.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -6.6776 4.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -7.9143 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -5.6489 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -5.7082 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -7.7771 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -6.4425 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -7.1662 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -8.4979 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 -10.9365 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -11.9593 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 10 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 8 12 1 0 0 0 0 16 8 1 0 0 0 0 15 16 1 0 0 0 0 18 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 19 31 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > (161) 161 > (161) C25H34N4O2 > (161) 422.56306 > (161) 5ht1a > (161) 1 > (161) dual_161 > (161) 15239661 > (161) serotonin reuptake inhibition > (161) >4.5 > (161) >10000 > (161) 2004 $$$$ Structure420 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 46 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3772 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6801 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 0.0333 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.4145 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -2.0389 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -4.5999 -1.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -4.1875 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -2.6678 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -6.0564 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -6.4469 -2.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -7.9639 -2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -8.3484 -3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -8.5318 -4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 -8.5868 -5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -8.9164 -6.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -8.8738 -5.4861 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 -8.8317 -7.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -9.1621 -7.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -9.2028 -7.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -8.5469 -5.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -8.7973 -7.4313 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9040 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5572 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -0.4907 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9703 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.1658 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -4.1192 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -4.4845 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -4.6672 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -2.3618 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -2.3708 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -6.5491 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -6.3664 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -5.9542 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -6.1369 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -8.4565 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -8.2738 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -8.4255 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -9.0569 -5.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -9.3835 -8.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -9.4572 -8.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 -8.2938 -5.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > (163) 163 > (163) C19H21FN2O > (163) 312.3812432 > (163) 5ht1a > (163) 6 > (163) dual_163 > (163) 15239661 > (163) serotonin reuptake inhibition > (163) 3.79 > (163) 120 > (163) 2004 $$$$ Structure422 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.6803 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0351 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.4201 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 2.0889 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.0400 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -4.6267 1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -4.2213 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.7077 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -6.0773 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -6.4605 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -7.9713 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -8.3488 3.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -8.4942 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -8.6204 5.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 -8.9274 6.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 -8.8417 5.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -8.9292 6.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -9.2388 7.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -9.2366 7.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -8.6255 5.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -8.9358 7.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -0.6242 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.1749 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9047 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5568 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.9775 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 3.1688 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -4.1209 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -4.4906 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -4.7296 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.4276 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -2.4187 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -6.5984 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -6.3594 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -5.9394 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -6.1784 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -8.4924 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -8.2534 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -8.3576 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -9.0016 5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -9.4764 8.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -9.4744 8.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -8.3899 4.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -0.4739 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.8085 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 0.7995 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > (165) 165 > (165) C20H24N2O2 > (165) 324.41676 > (165) 5ht1a > (165) 7 > (165) dual_165 > (165) 15239661 > (165) serotonin reuptake inhibition > (165) 0 > (165) 29.5 > (165) 2004 $$$$ Structure424 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 53 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.6803 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0351 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.4201 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 2.0889 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.0400 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -4.6267 1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -4.2213 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.7077 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -6.0773 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -6.4605 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -8.3545 3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -9.8426 3.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -10.7676 4.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -10.5547 3.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -11.9181 3.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -12.0133 4.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -11.0905 2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 -12.4368 2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -12.8539 3.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -10.1543 2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -10.7801 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -0.6242 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.1749 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -7.9713 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9047 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5568 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.9775 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 3.1688 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -4.1209 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -4.4906 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -4.7296 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.4276 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -2.4187 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -6.5984 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -6.3594 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -5.9394 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -6.1784 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -8.0724 4.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -7.8334 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -10.5594 5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -12.8404 4.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -13.1651 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -13.9039 3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -9.1084 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -0.4739 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.8085 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 0.7995 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -8.4924 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -8.2534 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 12 26 1 0 0 0 0 26 13 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > (167) 167 > (167) C21H26N2O2 > (167) 338.44334 > (167) 5ht1a > (167) 8 > (167) dual_167 > (167) 15239661 > (167) serotonin reuptake inhibition > (167) 0 > (167) 31.5 > (167) 2004 $$$$ Structure426 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.6803 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0351 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.4201 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 2.0889 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.0400 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -4.6267 1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -4.2213 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.7077 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -6.0773 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -6.4605 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -7.9713 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -8.3488 3.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -8.4942 4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -8.6204 5.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -8.9283 6.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -8.8424 5.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -8.9328 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -9.2417 7.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -9.2381 7.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -8.6253 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -8.9417 7.3201 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -0.6242 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.1749 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9047 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5568 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.9775 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 3.1688 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -4.1209 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -4.4906 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -4.7296 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.4276 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -2.4187 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -6.5984 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -6.3594 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -5.9394 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -6.1784 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -8.4924 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -8.2534 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -8.3569 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -9.0028 5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -9.4811 8.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -9.4761 8.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -8.3891 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -0.4739 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.8085 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 0.7995 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > (169) 169 > (169) C20H23FN2O2 > (169) 342.4072232 > (169) 5ht1a > (169) 9 > (169) dual_169 > (169) 15239661 > (169) serotonin reuptake inhibition > (169) 0.02 > (169) 0.48 > (169) 2004 $$$$ Structure248 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 42 44 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 9.2201 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 10.5285 -0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6187 8.5659 -1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7763 9.2058 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7940 10.5759 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 11.2280 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 8.6670 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 11.1228 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 12.2944 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > (16) 16 > (16) C17H20N4O > (16) 296.3669 > (16) 5ht1a > (16) 4a > (16) dual_16 > (16) 11462981 > (16) serotonin reuptake inhibition > (16) 0 > (16) 120 > (16) 2001 $$$$ Structure428 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 45 47 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3805 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.6798 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.0355 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 1.4202 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 2.0907 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -2.0395 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -4.6263 1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -4.2210 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -2.7074 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -6.0768 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -6.4599 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -7.9479 2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -8.8730 3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -8.6596 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -10.0234 2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -10.1189 2.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 -9.2022 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -10.5503 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -10.9611 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -8.2570 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 -8.8174 0.1861 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -0.6247 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 0.1738 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 2.0390 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5569 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 1.9766 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.1706 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -4.1203 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -4.4901 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -4.7294 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -2.4274 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -2.4184 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -6.5980 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -6.3588 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -5.9386 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -6.1779 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -8.6644 3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -10.9462 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -11.2822 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -12.0107 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -7.2107 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 0.8075 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 0.7985 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.4754 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 14 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 20 16 1 0 0 0 0 16 15 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 18 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 12 13 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > (171) 171 > (171) C19H20F2N2O2 > (171) 346.3711064 > (171) 5ht1a > (171) 10 > (171) dual_171 > (171) 15239661 > (171) serotonin reuptake inhibition > (171) 0 > (171) 23.5 > (171) 2004 $$$$ Structure430 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 45 47 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3805 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.6798 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.0355 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 1.4202 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 2.0907 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -2.0395 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -4.6263 1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -4.2210 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -2.7074 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -6.0768 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -6.4599 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -7.9479 2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -8.8730 3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -8.6598 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -10.0237 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 -10.1191 2.9706 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -9.1951 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -10.5424 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -10.9598 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -8.2589 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -8.8844 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -0.6247 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 0.1738 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 2.0390 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5569 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 1.9766 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.1706 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -4.1203 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -4.4901 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -4.7294 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -2.4274 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -2.4184 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -6.5980 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -6.3588 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -5.9386 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -6.1779 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -8.6646 3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -10.9464 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -11.2706 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -12.0102 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -7.2126 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.4754 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 0.8075 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 0.7985 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 14 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 20 16 1 0 0 0 0 16 15 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 18 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 12 13 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > (173) 173 > (173) C19H21FN2O2 > (173) 328.3806432 > (173) 5ht1a > (173) 11 > (173) dual_173 > (173) 15239661 > (173) serotonin reuptake inhibition > (173) 0.249 > (173) 43 > (173) 2004 $$$$ Structure432 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3805 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.6798 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.0355 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 1.4202 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 2.0907 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -2.0395 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -4.6263 1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -4.2210 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -2.7074 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -6.0768 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -6.4599 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -7.9706 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -8.3480 3.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 -8.4932 4.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -8.6198 5.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -8.9274 6.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -8.8414 5.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -8.9324 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -9.2411 7.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -9.2373 7.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -8.6249 5.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -8.9415 7.3201 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -0.6247 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 0.1738 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 2.0390 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5569 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 1.9766 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.1706 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -4.1203 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -4.4901 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -4.7294 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -2.4274 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -2.4184 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -6.5980 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -6.3588 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -5.9386 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -6.1779 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -8.4919 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -8.2527 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -8.3558 3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -9.0016 5.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -9.4805 8.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -9.4752 8.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -8.3888 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 0.7985 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.4754 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 0.8075 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > (175) 175 > (175) C20H22F2N2O2 > (175) 360.3976864 > (175) 5ht1a > (175) 12 > (175) dual_175 > (175) 15239661 > (175) serotonin reuptake inhibition > (175) 0.0205 > (175) 1.36 > (175) 2004 $$$$ Structure434 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 53 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3881 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -0.6901 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 0.0215 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.4380 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 2.1063 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -2.0482 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 -4.6290 1.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -4.2153 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -2.6989 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -6.0825 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -6.4744 2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -7.9882 2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -8.3742 3.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -8.5371 4.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -8.6364 5.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -8.9568 6.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -8.8873 5.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -8.9227 6.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -9.2455 7.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -9.2611 7.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -8.6236 5.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -8.9155 7.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 2.1479 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 -0.6463 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 0.0738 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 1.4672 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 1.9066 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -0.5493 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 3.1858 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -4.1347 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -4.4934 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -4.7107 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -2.4110 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -2.4026 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -6.5908 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -6.3735 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -5.9660 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -6.1834 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -8.4965 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -8.2792 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -8.4110 3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -9.0587 5.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -9.4793 8.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -9.5090 8.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 -8.3777 4.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 3.2279 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -1.7258 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -0.4423 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 2.0149 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 24 5 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > (177) 177 > (177) C23H24N2O > (177) 344.44946 > (177) 5ht1a > (177) 13 > (177) dual_177 > (177) 15239661 > (177) serotonin reuptake inhibition > (177) 2.17 > (177) 123 > (177) 2004 $$$$ Structure436 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3882 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -0.6915 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.0169 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 1.4328 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 2.1041 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -2.0499 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -4.6298 1.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -4.2147 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.6977 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 -6.0837 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -6.4771 2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -7.9914 2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -8.3789 3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -8.5448 4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -8.6396 5.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -8.9623 6.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -8.8954 5.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -8.9222 6.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -9.2472 7.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -9.2658 7.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -8.6238 5.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -8.9126 7.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 2.1385 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -0.6263 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 0.0269 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 1.4195 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 1.9077 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -0.5486 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 3.1837 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -4.1374 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -4.4941 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -4.7079 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -2.4086 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -2.4003 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -6.5899 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -6.3762 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -5.9709 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -6.1847 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -8.4976 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -8.2838 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -8.4204 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -9.0688 5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -9.4804 8.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -9.5155 8.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -8.3761 4.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 3.2184 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -0.5290 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 1.9297 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 24 5 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > (179) 179 > (179) C22H23N3O > (179) 345.43752 > (179) 5ht1a > (179) 14 > (179) dual_179 > (179) 15239661 > (179) serotonin reuptake inhibition > (179) 0 > (179) 18 > (179) 2004 $$$$ Structure249 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 46 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 8.2062 6.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 9.4698 6.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 7.3690 6.9924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 7.7744 8.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 9.0916 8.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 9.9390 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 7.0872 8.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 9.4487 9.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 10.9700 7.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 42 44 1 0 0 0 0 M END > (17) 17 > (17) C17H22N4O > (17) 298.38278 > (17) 5ht1a > (17) 4b > (17) dual_17 > (17) 11462981 > (17) serotonin reuptake inhibition > (17) 0 > (17) 375 > (17) 2001 $$$$ Structure438 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3877 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.6900 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 0.0304 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 1.4467 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 2.1076 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.0476 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -4.6314 1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -4.2212 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -2.7059 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -6.0835 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -6.4717 2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -7.9842 2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -8.3666 3.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -8.5217 4.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -8.6334 5.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -8.9487 6.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -8.8716 5.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -8.9337 6.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -9.2500 7.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -9.2561 7.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -8.6285 5.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -8.9332 7.3209 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 2.1347 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -0.6273 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 0.1356 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 1.5247 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 1.9054 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -0.5514 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 3.1870 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -4.1318 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -4.4951 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -4.7224 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -2.4218 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -2.4128 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -6.5976 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -6.3704 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -5.9576 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -6.1849 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -8.4983 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -8.2711 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 -8.3900 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -9.0384 5.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -9.4876 8.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -9.4998 8.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -8.3865 4.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -1.7058 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -0.3383 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 2.1152 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 24 5 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > (181) 181 > (181) C22H22FN3O > (181) 363.4279832 > (181) 5ht1a > (181) 15 > (181) dual_181 > (181) 15239661 > (181) serotonin reuptake inhibition > (181) 0.073 > (181) 1.1 > (181) 2004 $$$$ Structure440 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3881 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -0.6895 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.0221 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 1.4393 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 2.1062 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -2.0475 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -4.6283 1.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -4.2146 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -2.6981 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -6.0818 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 -6.4737 2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -7.9876 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -8.3736 3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -8.5366 4.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -8.6358 5.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -8.9571 6.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -8.8875 5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -8.9255 6.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -9.2477 7.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 -9.2620 7.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -8.6226 5.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -8.9170 7.3243 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 2.1198 -0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -0.6176 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.0722 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 1.4683 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 1.9067 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -0.5494 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 3.1857 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 -4.1341 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -4.4927 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -4.7099 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -2.4102 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 -2.4019 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -6.5901 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -6.3729 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -5.9655 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 -6.1827 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -8.4958 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -8.2786 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -8.4099 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -9.0595 5.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -9.4833 8.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -9.5102 8.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -8.3760 4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 -0.4460 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 2.0183 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 24 5 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > (183) 183 > (183) C21H21FN4O > (183) 364.4160432 > (183) 5ht1a > (183) 16 > (183) dual_183 > (183) 15239661 > (183) serotonin reuptake inhibition > (183) 0.02 > (183) 1.2 > (183) 2004 $$$$ Structure589 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3837 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -0.6850 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 0.0344 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 1.4395 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.1033 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.0437 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -4.6292 1.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -4.2219 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -2.7076 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -6.0804 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -6.4656 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -7.9771 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -8.3565 3.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -8.5058 4.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -8.6262 5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -8.9362 6.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -8.8540 5.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -8.9302 6.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -9.2428 7.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -9.2444 7.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -8.6275 5.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 -8.9339 7.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 0.7895 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 1.8683 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -0.3474 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 1.9050 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 3.1829 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -4.1259 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -4.4930 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -4.7273 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -2.4259 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -2.4169 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -6.5987 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -6.3644 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -5.9473 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -6.1816 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -8.4954 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -8.2611 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -8.3714 3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -9.0164 5.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -9.4796 8.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -9.4845 8.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 -8.3896 4.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 0.8451 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.7963 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -1.3530 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > (185) 185 > (185) C21H23N3O > (185) 333.42682 > (185) 5ht1a > (185) 17 > (185) dual_185 > (185) 15239661 > (185) serotonin reuptake inhibition > (185) 0.154 > (185) 20 > (185) 2004 $$$$ Structure591 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3837 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -0.6850 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 0.0344 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 1.4395 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.1033 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.0437 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -4.6292 1.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -4.2219 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -2.7076 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -6.0804 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -6.4656 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -7.9771 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -8.3565 3.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -8.5058 4.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -8.6262 5.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -8.9371 6.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -8.8547 5.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -8.9338 6.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -9.2456 7.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -9.2460 7.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -8.6272 5.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -8.9390 7.3204 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 0.7895 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 1.8683 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -0.3474 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 1.9050 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 3.1829 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -4.1259 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -4.4930 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -4.7273 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -2.4259 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -2.4169 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -6.5987 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -6.3644 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -5.9473 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -6.1816 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -8.4954 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -8.2611 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -8.3708 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -9.0176 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -9.4843 8.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -9.4862 8.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -8.3887 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 0.8451 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.7963 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -1.3530 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > (187) 187 > (187) C21H22FN3O > (187) 351.4172832 > (187) 5ht1a > (187) 18 > (187) dual_187 > (187) 15239661 > (187) serotonin reuptake inhibition > (187) 0.0244 > (187) 2 > (187) 2004 $$$$ Structure593 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3837 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -0.6850 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 0.0344 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 1.4395 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.1033 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.0437 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -4.6292 1.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -4.2219 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -2.7076 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -6.0804 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -6.4656 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -8.3623 3.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -9.8511 3.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -10.7737 4.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 -10.5665 3.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -11.9292 3.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -12.0210 4.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -11.1083 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 -12.4539 2.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -12.8678 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -10.1695 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 -10.8005 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 0.7895 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 1.8683 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -0.3474 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -7.9771 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 1.9050 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.5542 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 3.1829 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -4.1259 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -4.4930 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -4.7273 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -2.4259 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -2.4169 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -6.5987 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -6.3644 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -5.9473 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -6.1816 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -8.0783 4.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -7.8440 3.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -10.5628 5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -12.8470 4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -13.1843 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -13.9173 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -9.1241 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 0.8451 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.7963 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -1.3530 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -8.4954 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -8.2611 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 12 27 1 0 0 0 0 27 13 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > (189) 189 > (189) C22H25N3O > (189) 347.4534 > (189) 5ht1a > (189) 19 > (189) dual_189 > (189) 15239661 > (189) serotonin reuptake inhibition > (189) 0.862 > (189) 19.5 > (189) 2004 $$$$ Structure250 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 57 60 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 4.3889 -5.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1265 4.2397 -6.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 4.9916 -4.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0715 5.4621 -5.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 5.3182 -6.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 4.6873 -7.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8449 5.9528 -4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0707 5.6933 -6.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2474 4.5626 -8.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 46 43 1 0 0 0 0 43 47 2 0 0 0 0 44 45 1 0 0 0 0 44 48 2 0 0 0 0 45 46 2 0 0 0 0 47 48 1 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 42 53 1 0 0 0 0 45 54 1 0 0 0 0 46 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 M END > (18) 18 > (18) C24H25F3N4O > (18) 442.4767096 > (18) 5ht1a > (18) 4c > (18) dual_18 > (18) 11462981 > (18) serotonin reuptake inhibition > (18) 0 > (18) 1600 > (18) 2001 $$$$ Structure595 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3832 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6878 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.0268 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.4300 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.0989 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -2.0467 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -4.6305 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -4.2213 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -2.7062 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -6.0824 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -6.4696 2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -7.9819 2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -8.3633 3.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -8.5172 4.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -8.6302 5.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -8.9435 6.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -8.8657 5.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -8.9278 6.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -9.2436 7.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -9.2501 7.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -8.6266 5.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -8.9277 7.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.7167 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 1.8384 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.3431 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.9063 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -0.5530 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 3.1786 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -4.1302 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -4.4949 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -4.7233 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -2.4222 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -2.4138 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -6.5974 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -6.3690 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -5.9547 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -6.1831 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -8.4969 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -8.2685 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -8.3857 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -9.0311 5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -9.4792 8.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -9.4927 8.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -8.3861 4.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 0.7080 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.7548 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (191) 191 > (191) C20H22N4O > (191) 334.41488 > (191) 5ht1a > (191) 20 > (191) dual_191 > (191) 15239661 > (191) serotonin reuptake inhibition > (191) 0 > (191) 15.5 > (191) 2004 $$$$ Structure597 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3832 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6878 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.0268 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.4300 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.0989 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -2.0467 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -4.6305 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -4.2213 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -2.7062 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -6.0824 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -6.4696 2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -7.9819 2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -8.3633 3.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -8.5172 4.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -8.6302 5.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -8.9444 6.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -8.8665 5.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -8.9314 6.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -9.2465 7.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -9.2516 7.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 -8.6263 5.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -8.9318 7.3235 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.7167 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 1.8384 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.3431 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.9063 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -0.5530 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 3.1786 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -4.1302 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -4.4949 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -4.7233 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -2.4222 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -2.4138 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -6.5974 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -6.3690 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -5.9547 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -6.1831 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -8.4969 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -8.2685 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -8.3851 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -9.0324 5.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -9.4840 8.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -9.4944 8.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -8.3852 4.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 0.7080 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.7548 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (193) 193 > (193) C20H21FN4O > (193) 352.4053432 > (193) 5ht1a > (193) 21 > (193) dual_193 > (193) 15239661 > (193) serotonin reuptake inhibition > (193) 0 > (193) 0.39 > (193) 2004 $$$$ Structure599 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3843 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6875 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 0.0270 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.4302 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 2.0999 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -2.0464 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -4.6305 1.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -4.2209 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -2.7059 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -6.0825 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -6.4701 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -7.9824 2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -8.3642 3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -8.5180 4.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -8.6315 5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -8.9459 6.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -8.8677 5.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -8.9334 6.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -9.2487 7.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -9.2537 7.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -8.6279 5.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -8.9340 7.3208 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 0.7158 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 1.8381 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -0.3435 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 2.2254 0.0214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -0.5531 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 3.1797 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -4.1302 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -4.4943 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -4.7230 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.4223 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -2.4133 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -6.5975 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -6.3688 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -5.9551 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -6.1839 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -8.4974 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -8.2687 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -8.3857 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -9.0337 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -9.4865 8.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -9.4966 8.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -8.3866 4.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7066 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 2.7543 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (195) 195 > (195) C20H20ClFN4O > (195) 386.8504032 > (195) 5ht1a > (195) 22 > (195) dual_195 > (195) 15239661 > (195) serotonin reuptake inhibition > (195) 0.0045 > (195) 0.39 > (195) 2004 $$$$ Structure601 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3830 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -0.6921 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0140 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 1.4169 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 2.0921 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.0517 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -4.6345 1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -4.2228 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -2.7071 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -6.0872 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 -6.4770 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -7.9900 2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -8.3739 3.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -8.5320 4.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -8.6391 5.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -8.9568 6.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -8.8825 5.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 -8.9356 6.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -9.2542 7.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -9.2634 7.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -8.6311 5.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -8.9320 7.3211 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 0.7149 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 1.8397 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -0.3594 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 1.9064 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -0.5517 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 3.1718 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -4.1370 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -4.4982 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -4.7217 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -2.4216 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -2.4126 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -6.5990 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -6.3755 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 -5.9651 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -6.1886 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -8.5018 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -8.2783 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -8.4022 3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 -9.0513 5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -9.4912 8.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -9.5089 8.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -8.3873 4.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5864 0.6771 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 2.8535 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (197) 197 > (197) C21H21FN2O2 > (197) 352.4020432 > (197) 5ht1a > (197) 23 > (197) dual_197 > (197) 15239661 > (197) serotonin reuptake inhibition > (197) 0.0281 > (197) 5.8 > (197) 2004 $$$$ Structure603 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -0.6853 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 0.0206 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 1.4069 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 2.0824 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -2.0452 -0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -4.6299 1.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -4.2186 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -2.7033 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -6.0822 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -6.4716 2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -7.9842 2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 -8.3677 3.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -8.5233 4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -8.6354 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -8.9517 6.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -8.8743 5.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -8.9367 6.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -9.2539 7.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -9.2601 7.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -8.6305 5.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -8.9362 7.3160 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 0.6024 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 1.8891 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -0.4402 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9074 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -0.5544 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 3.1623 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -4.1307 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -4.4920 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -4.7195 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -2.4197 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -2.4093 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 -6.5960 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -6.3685 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 -5.9578 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -6.1853 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -8.4980 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -8.2705 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -8.3912 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -9.0416 5.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -9.4923 8.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -9.5045 8.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -8.3878 4.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 0.5470 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 0.5522 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 2.2388 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 2.6686 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > (199) 199 > (199) C21H23FN2O2 > (199) 354.4179232 > (199) 5ht1a > (199) 24 > (199) dual_199 > (199) 15239661 > (199) serotonin reuptake inhibition > (199) 0.0097 > (199) 1.67 > (199) 2004 $$$$ Structure251 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 46 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 9.2269 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 10.2512 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 8.9126 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6846 9.6146 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 10.6293 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8902 10.9491 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 10.6525 -3.0159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 8.1204 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 9.3706 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8144 11.1764 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0472 11.7448 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 17 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > (19) 19 > (19) C19H21ClN2O > (19) 328.83584 > (19) 5ht1a > (19) 5a > (19) dual_19 > (19) 11462981 > (19) serotonin reuptake inhibition > (19) 0 > (19) 180 > (19) 2001 $$$$ Structure233 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 50 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 9.2279 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 10.2548 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 8.9143 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6867 9.6164 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8874 10.6311 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 10.9530 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 10.5699 -2.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 11.6335 -3.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 8.1220 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4619 9.3715 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8193 11.1769 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0546 11.7490 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 12.5500 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 11.3804 -4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 11.7815 -4.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > (1) 1 > (1) C20H24N2O2 > (1) 324.41676 > (1) 5ht1a > (1) 1a > (1) dual_1 > (1) 11462981 > (1) serotonin reuptake inhibition > (1) 0 > (1) 50 > (1) 2001 $$$$ Structure605 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3850 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -0.6916 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0111 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.4139 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 2.0962 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -2.0511 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -4.6330 1.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -4.2209 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -2.7049 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -6.0859 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -6.4761 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -7.9894 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -8.3738 3.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -8.5335 4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -8.6377 5.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 -8.9564 6.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -8.8838 5.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -8.9316 6.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -9.2512 7.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -9.2622 7.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -8.6279 5.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -8.9263 7.3239 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 0.7016 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 1.8298 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -0.3688 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 2.0418 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -0.5518 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.1761 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -4.1365 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 -4.4974 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -4.7186 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -2.4184 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 -2.4100 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -6.5966 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -6.3754 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -5.9655 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -6.1867 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -8.5001 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -8.2789 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -8.4049 3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 -9.0536 5.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 -9.4875 8.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -9.5084 8.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -8.3833 4.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.6586 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 2.8418 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (201) 201 > (201) C21H20F2N2O2 > (201) 370.3925064 > (201) 5ht1a > (201) 25 > (201) dual_201 > (201) 15239661 > (201) serotonin reuptake inhibition > (201) 0.104 > (201) 2.2 > (201) 2004 $$$$ Structure607 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 46 49 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3804 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -0.6848 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 0.0209 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4071 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.0841 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -2.0446 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -4.6298 1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -4.2181 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 -2.7029 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -6.0820 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -6.4718 2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 -7.9616 2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -8.8811 3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -8.6813 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -10.0431 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -10.1304 2.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -9.2385 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -10.5840 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -10.9870 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -8.2870 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 -8.8614 0.1557 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 0.6007 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 1.8881 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 -0.4410 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.0425 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.5547 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 3.1641 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -4.1305 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -4.4911 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -4.7191 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -2.4197 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -2.4087 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -6.5959 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -6.3680 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -5.9578 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -6.1858 3.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -8.6665 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -10.9549 3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 -11.3209 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -12.0352 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -7.2422 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 0.5450 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 0.5497 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 2.2382 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 2.6671 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 20 16 1 0 0 0 0 16 15 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 18 22 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 24 5 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > (203) 203 > (203) C20H20F2N2O2 > (203) 358.3818064 > (203) 5ht1a > (203) 26 > (203) dual_203 > (203) 15239661 > (203) serotonin reuptake inhibition > (203) 0.254 > (203) 10.5 > (203) 2004 $$$$ Structure609 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3804 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -0.6848 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 0.0209 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4071 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.0841 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -2.0446 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -4.6298 1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -4.2181 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 -2.7029 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -6.0820 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -6.4718 2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 -7.9843 2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -8.3682 3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -8.5236 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -8.6363 5.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -8.9528 6.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -8.8751 5.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -8.9385 6.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -9.2559 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -9.2617 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 -8.6318 5.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -8.9383 7.3133 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 0.6007 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 1.8881 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 -0.4410 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.0425 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.5547 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 3.1641 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -4.1305 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -4.4911 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -4.7191 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -2.4197 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -2.4087 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -6.5959 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -6.3680 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -5.9578 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -6.1858 3.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -8.4982 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -8.2703 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -8.3912 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -9.0424 5.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -9.4946 8.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -9.5062 8.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 -8.3889 4.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 0.5450 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 0.5497 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 2.2382 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 2.6671 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 19 23 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > (205) 205 > (205) C21H22F2N2O2 > (205) 372.4083864 > (205) 5ht1a > (205) 27 > (205) dual_205 > (205) 15239661 > (205) serotonin reuptake inhibition > (205) 0.0615 > (205) 1.17 > (205) 2004 $$$$ Structure611 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 57 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3775 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.6738 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.0367 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 1.4121 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 2.0800 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.0326 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -4.6208 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 -4.2139 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 -2.7003 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -6.0714 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -6.4562 2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -7.9670 2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 -8.3461 3.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -8.4917 4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -8.6193 5.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -8.9282 6.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -8.8415 5.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -8.9337 6.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -9.2437 7.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -9.2396 7.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -8.6247 5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 2.2447 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -0.7525 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 0.1257 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 1.4075 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -8.9431 7.3064 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 1.9061 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.5591 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.1598 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -4.1151 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -4.4821 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -4.7220 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -2.4213 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -2.4102 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 -6.5924 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -6.3525 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -5.9352 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -6.1751 3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -8.4880 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -8.2482 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -8.3536 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 -9.0024 5.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 -9.4843 8.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -9.4785 8.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -8.3876 4.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.6268 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 3.0827 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -1.1312 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -1.5925 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 -0.4065 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 0.3781 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 1.9715 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 1.1524 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 23 5 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > (207) 207 > (207) C23H27FN2O > (207) 366.4716832 > (207) 5ht1a > (207) 28 > (207) dual_207 > (207) 15239661 > (207) serotonin reuptake inhibition > (207) 0.305 > (207) 33.5 > (207) 2004 $$$$ Structure613 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3783 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6817 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 0.0297 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 1.4173 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 2.0884 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.0415 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -4.6276 1.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -4.2208 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 -2.7067 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -6.0786 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -6.4633 2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -7.9518 2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -8.8752 3.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 -8.6659 2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -10.0286 2.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -10.1218 2.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -9.2131 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -10.5595 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -10.9679 1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -8.2661 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 2.1333 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.6484 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 0.0917 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 1.4328 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 -8.8307 0.1926 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9043 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5563 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.1682 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 -4.1235 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -4.4912 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -4.7271 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -2.4256 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.4165 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -6.5978 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -6.3619 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -5.9441 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -6.1800 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -8.6651 3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -10.9481 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6791 -11.2928 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -12.0168 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -7.2205 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -0.4676 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 0.2687 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 2.0218 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 1.2553 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 20 16 1 0 0 0 0 16 15 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 22 5 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (209) 209 > (209) C20H21FN2O3 > (209) 356.3907432 > (209) 5ht1a > (209) 29 > (209) dual_209 > (209) 15239661 > (209) serotonin reuptake inhibition > (209) 0.0847 > (209) 13.5 > (209) 2004 $$$$ Structure252 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 8.2106 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 9.2560 6.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 7.6309 7.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 8.0905 8.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 9.1267 8.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 9.7106 7.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 9.9887 4.9729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 6.8216 7.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 7.6400 9.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 9.4840 9.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 10.5223 7.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > (20) 20 > (20) C19H23ClN2O > (20) 330.85172 > (20) 5ht1a > (20) 5b > (20) dual_20 > (20) 11462981 > (20) serotonin reuptake inhibition > (20) 0 > (20) 115 > (20) 2001 $$$$ Structure615 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 53 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3783 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6817 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 0.0297 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 1.4173 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 2.0884 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.0415 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -4.6276 1.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -4.2208 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 -2.7067 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -6.0786 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -6.4633 2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -7.9745 2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -8.3535 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -8.5015 4.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -8.6239 5.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -8.9339 6.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -8.8503 5.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -8.9332 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -9.2441 7.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -9.2432 7.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -8.6262 5.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 2.1333 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.6484 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 0.0917 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 1.4328 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -8.9396 7.3180 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9043 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5563 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.1682 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 -4.1235 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -4.4912 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -4.7271 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -2.4256 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.4165 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -6.5978 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -6.3619 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -5.9441 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -6.1800 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -8.4938 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -8.2579 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -8.3657 3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -9.0124 5.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -9.4831 8.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -9.4827 8.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -8.3884 4.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -0.4676 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 0.2687 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 2.0218 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 1.2553 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 23 5 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > (211) 211 > (211) C21H23FN2O3 > (211) 370.4173232 > (211) 5ht1a > (211) 30 > (211) dual_211 > (211) 15239661 > (211) serotonin reuptake inhibition > (211) 0.0063 > (211) 0.08 > (211) 2004 $$$$ Structure617 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 53 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3802 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -0.6812 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.0300 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 1.4175 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0901 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -2.0409 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -4.6279 1.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -4.2203 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7063 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -6.0789 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -6.4643 2.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -7.9756 2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -8.3553 3.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -8.5032 4.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -8.6267 5.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -8.9371 6.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -8.8529 5.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -8.9373 6.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -9.2487 7.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -9.2473 7.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -8.6294 5.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 2.1326 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.6490 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 0.0904 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 1.4315 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -8.9442 7.3120 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 2.0387 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 3.1700 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -4.1237 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -4.4901 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -4.7268 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 -2.4259 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 -2.4156 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -6.5982 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 -6.3615 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -5.9450 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 -6.1817 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -8.4949 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -8.2582 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -8.3668 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -9.0151 5.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -9.4885 8.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -9.4872 8.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -8.3912 4.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -0.4695 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 0.2678 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 2.0199 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 1.2542 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 23 5 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > (213) 213 > (213) C21H22F2N2O3 > (213) 388.4077864 > (213) 5ht1a > (213) 31 > (213) dual_213 > (213) 15239661 > (213) serotonin reuptake inhibition > (213) 0.0246 > (213) 0.49 > (213) 2004 $$$$ Structure619 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3805 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6768 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 0.0368 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 1.4182 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.0873 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.0366 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -4.6238 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -4.2173 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -2.7036 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -6.0744 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -6.4588 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -7.9470 2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -8.8719 3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -8.6592 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -10.0227 2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -10.1177 2.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -9.1954 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -10.5417 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -10.9587 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -8.2590 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 2.2271 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -0.6593 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.0358 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 1.3460 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -8.8850 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.0403 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5578 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 3.1671 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -4.1184 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -4.4864 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -4.7251 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -2.4238 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -2.4138 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -6.5951 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -6.3564 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -5.9381 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -6.1768 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -8.6635 3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -10.9449 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -11.2701 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -12.0087 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -7.2130 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 2.6053 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 3.0654 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.5773 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 0.2548 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 1.8580 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 1.1323 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 20 16 1 0 0 0 0 16 15 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 22 5 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > (215) 215 > (215) C21H23FN2O2 > (215) 354.4179232 > (215) 5ht1a > (215) 32 > (215) dual_215 > (215) 15239661 > (215) serotonin reuptake inhibition > (215) 0.0422 > (215) 6.8 > (215) 2004 $$$$ Structure621 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3805 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6768 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 0.0368 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 1.4182 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.0873 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.0366 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -4.6238 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -4.2173 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -2.7036 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -6.0744 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -6.4588 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -7.9470 2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -8.8718 3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -8.6591 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -10.0222 2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -10.1175 2.9739 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -9.2026 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 -10.5494 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -10.9599 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -8.2572 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 2.2271 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -0.6593 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.0358 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 1.3460 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 -8.8182 0.1915 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.0403 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5578 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 3.1671 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -4.1184 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -4.4864 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -4.7251 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -2.4238 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -2.4138 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -6.5951 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -6.3564 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -5.9381 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -6.1768 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -8.6634 3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -10.9446 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -11.2815 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -12.0091 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -7.2113 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 2.6053 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 3.0654 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.5773 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 0.2548 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 1.8580 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 1.1323 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 20 16 1 0 0 0 0 16 15 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 22 5 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > (217) 217 > (217) C21H22F2N2O2 > (217) 372.4083864 > (217) 5ht1a > (217) 33 > (217) dual_217 > (217) 15239661 > (217) serotonin reuptake inhibition > (217) 0.0864 > (217) 5 > (217) 2004 $$$$ Structure623 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 55 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3805 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6768 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 0.0368 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 1.4182 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.0873 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.0366 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -4.6238 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -4.2173 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -2.7036 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -6.0744 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -6.4588 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -7.9697 2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 -8.3482 3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -8.4943 4.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -8.6203 5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -8.9291 6.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -8.8434 5.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -8.9329 6.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -9.2427 7.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -9.2396 7.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -8.6248 5.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 2.2271 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -0.6593 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.0358 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 1.3460 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 -8.9414 7.3131 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.0403 0.0188 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5578 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 3.1671 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -4.1184 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -4.4864 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -4.7251 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -2.4238 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -2.4138 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -6.5951 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -6.3564 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -5.9381 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -6.1768 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -8.4903 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 -8.2516 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -8.3570 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -9.0044 5.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -9.4826 8.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 -9.4783 8.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -8.3878 4.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 2.6053 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 3.0654 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.5773 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 0.2548 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 1.8580 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 1.1323 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 21 17 1 0 0 0 0 17 16 2 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 23 5 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > (219) 219 > (219) C22H24F2N2O2 > (219) 386.4349664 > (219) 5ht1a > (219) 34 > (219) dual_219 > (219) 15239661 > (219) serotonin reuptake inhibition > (219) 0.007 > (219) 0.47 > (219) 2004 $$$$ Structure253 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 4.3936 -5.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 3.5235 -5.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 5.7461 -5.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 6.2222 -5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2828 5.3539 -6.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 4.0066 -6.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 1.8323 -5.9069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 6.4254 -4.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7155 7.2743 -5.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1543 5.7291 -6.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6063 3.3315 -7.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 48 45 1 0 0 0 0 45 49 2 0 0 0 0 46 47 1 0 0 0 0 46 50 2 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 44 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 49 58 1 0 0 0 0 50 59 1 0 0 0 0 M END > (21) 21 > (21) C26H26ClF3N2O > (21) 474.9456496 > (21) 5ht1a > (21) 5c > (21) dual_21 > (21) 11462981 > (21) serotonin reuptake inhibition > (21) 0 > (21) >5000 > (21) 2001 $$$$ Structure447 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 58 0 0 0 0 0 0 0 0999 V2000 -0.0169 1.3963 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -0.6884 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.0369 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.4137 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 2.0939 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -1.0355 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -2.2230 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -2.0352 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 3.4919 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 2.0643 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.0630 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4948 5.5858 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 6.1234 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 7.5864 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1669 8.1618 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2160 7.7208 0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 8.9692 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4746 8.1457 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 7.7545 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9710 9.4041 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0360 9.0169 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8195 8.1892 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9092 7.8067 1.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2996 9.4349 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3616 8.5301 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1607 7.9745 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1190 7.6786 2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 3.7192 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 7.9641 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -0.4803 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.9701 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.1739 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 -0.8715 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -3.1838 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -2.7452 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 3.8282 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 3.8379 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 3.6472 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 5.8489 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 6.0087 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 5.8385 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 7.9930 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 9.2506 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 7.8191 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8609 9.2755 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3704 7.1128 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1374 10.0457 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7664 7.4270 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3137 9.0588 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3667 7.7130 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 4.0571 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 7.5542 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 9.0496 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 7.5575 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 2 1 0 0 0 0 2 3 2 0 0 0 0 9 3 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 6 2 0 0 0 0 11 1 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 19 18 2 0 0 0 0 18 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > (221) 221 > (221) C22H25N3O5 > (221) 411.451 > (221) 5ht1a > (221) 1 > (221) dual_221 > (221) 15664848 > (221) serotonin reuptake inhibition > (221) 0 > (221) 0.794 > (221) 2005 $$$$ Structure449 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0169 1.3963 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -0.6884 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.0369 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.4137 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 2.0939 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -1.0355 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -2.2230 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -2.0352 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 3.4919 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 2.0643 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.0630 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 5.5916 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 6.1398 0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 7.6086 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 8.1416 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 7.7672 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 8.9002 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1949 8.1653 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8744 7.8353 2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1404 9.3075 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8223 8.9810 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1869 8.2424 2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8912 7.9208 3.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1134 9.3728 1.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9546 8.4928 2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2360 8.0478 3.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8630 7.8039 4.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -0.4803 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.9701 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.1739 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 -0.8715 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -3.1838 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -2.7452 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 3.8282 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 3.8379 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 3.7267 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 3.7170 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 5.9278 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 5.9375 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 5.7909 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 7.9589 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 7.9685 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 9.2282 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 7.7202 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 9.1592 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3813 7.2626 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6312 9.8801 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4199 7.6115 4.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8712 9.0143 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2016 7.6219 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 2 1 0 0 0 0 2 3 2 0 0 0 0 9 3 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 6 2 0 0 0 0 11 1 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 19 18 2 0 0 0 0 18 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > (223) 223 > (223) C21H23N3O4 > (223) 381.42502 > (223) 5ht1a > (223) 6 > (223) dual_223 > (223) 15664848 > (223) serotonin reuptake inhibition > (223) 0 > (223) 1.58 > (223) 2005 $$$$ Structure451 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 6.9892 0.3626 3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3166 -0.0059 3.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 0.6776 2.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0899 1.7634 2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 2.1922 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 1.4624 2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1590 2.4912 1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 3.5939 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6121 4.0222 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 3.3373 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 3.7613 0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 4.9297 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 5.2513 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 5.6013 1.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 7.2301 3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 6.9552 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 5.4604 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 5.6907 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 7.0936 3.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 7.2934 4.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 7.7203 4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 7.8493 3.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 8.0209 5.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 8.4563 6.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 8.5926 4.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 8.2848 3.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 8.4212 2.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 9.0222 5.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 9.8032 4.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 9.1344 2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 9.2406 1.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 -0.2227 3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.8774 4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.7627 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1761 2.1758 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7419 4.1462 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 4.9005 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 5.7698 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 4.7519 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 6.0915 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 4.3806 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 6.5116 3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 8.2408 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 7.0376 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 7.6827 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 6.1949 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.4572 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 5.6015 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 4.9480 3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 7.8380 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 7.6112 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 7.9145 6.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 8.6891 7.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 8.0093 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 9.8793 4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 10.8011 4.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > (225) 225 > (225) C24H25N3O4 > (225) 419.473 > (225) 5ht1a > (225) 19 > (225) dual_225 > (225) 15664848 > (225) serotonin reuptake inhibition > (225) 0 > (225) 12.6 > (225) 2005 $$$$ Structure453 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3884 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -0.6785 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -0.0563 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.3593 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 2.0861 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -0.7861 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -0.1324 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 1.2582 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 2.0103 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 3.3663 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 3.9521 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 5.4769 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 5.9104 1.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 7.3401 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 7.8602 2.6362 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3513 7.0778 3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1662 5.7090 2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 9.8325 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 9.3683 2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 11.1606 4.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 11.6774 5.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 11.9959 3.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 13.3479 3.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 13.8692 4.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 13.0303 5.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 13.5726 6.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 15.1976 4.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 15.7906 5.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 14.9112 7.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 15.4048 8.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.9163 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -0.5426 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.1660 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -1.8658 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -0.7027 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 1.7522 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 3.6280 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 3.6368 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 5.9239 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 5.7945 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 7.8745 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 7.4493 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 7.6078 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 7.5731 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 6.9631 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 4.9946 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 5.3448 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 9.5787 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 9.8784 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 11.0265 6.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 11.5897 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 13.9958 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 12.9953 7.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 16.7725 6.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 15.8978 5.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 18 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 20 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > (227) 227 > (227) C24H25N3O4 > (227) 419.473 > (227) 5ht1a > (227) 22 > (227) dual_227 > (227) 15664848 > (227) serotonin reuptake inhibition > (227) 0 > (227) 1.26 > (227) 2005 $$$$ Structure455 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3891 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.6786 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -0.0569 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 1.3589 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 2.0867 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -0.7856 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -0.1251 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 1.2676 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 2.0070 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 3.5123 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 4.0060 1.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 4.0042 3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 3.6000 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 5.4634 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 5.9232 2.7821 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0646 5.5208 3.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 7.4441 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 7.8607 4.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 9.1932 4.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 9.6653 5.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 10.0793 3.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 11.4358 3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 11.9110 4.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 11.0227 5.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 11.5206 6.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 13.2425 4.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 13.6078 5.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 12.7794 6.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 13.2414 8.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9168 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -0.5425 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 3.1667 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -1.8654 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -0.6893 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 1.7668 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 3.8314 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 3.9157 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 3.5024 4.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 3.7166 4.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 2.5190 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 4.0913 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 5.9460 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 5.7358 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 5.4516 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 5.8079 4.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 6.0229 3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 7.9162 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 7.7378 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 8.9761 6.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 9.7091 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 12.1234 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 10.9695 7.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 14.6637 5.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 13.4324 5.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 20 22 2 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 24 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > (229) 229 > (229) C24H25N3O3 > (229) 403.4736 > (229) 5ht1a > (229) 23 > (229) dual_229 > (229) 15664848 > (229) serotonin reuptake inhibition > (229) 0 > (229) 1.58 > (229) 2005 $$$$ Structure254 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 46 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 9.2272 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 10.5991 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 8.5589 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8854 9.2604 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 10.6290 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6919 11.2967 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0495 11.3131 -0.9772 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 11.1203 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 7.4913 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8171 8.7411 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 12.3636 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > (22) 22 > (22) C19H21FN2O > (22) 312.3812432 > (22) 5ht1a > (22) 6a > (22) dual_22 > (22) 11462981 > (22) serotonin reuptake inhibition > (22) 0 > (22) 800 > (22) 2001 $$$$ Structure457 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 57 61 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3884 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -0.6785 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -0.0564 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.3593 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 2.0860 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.7861 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -0.1324 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 1.2582 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 2.0103 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 3.3663 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 3.9521 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 5.4769 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 5.9102 1.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 7.7274 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 7.3355 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 5.6291 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 6.0210 3.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 7.4463 3.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 7.8796 4.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 7.8051 6.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 8.9013 6.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 6.6433 6.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 6.5667 7.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 7.6567 8.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 8.8306 7.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 9.9302 7.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 7.5984 9.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 8.3499 8.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1303 9.7409 8.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8353 10.6825 8.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.9163 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -0.5426 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.1660 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -1.8658 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.7028 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 1.7522 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 3.6278 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 3.6370 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 5.9239 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 5.7947 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 8.7908 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 7.1506 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 7.9316 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 7.5160 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 4.5657 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 6.2059 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 5.4249 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 5.8405 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 8.9062 4.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 7.2285 5.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 9.8095 5.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 5.7923 6.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 5.6578 8.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 10.8134 7.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 8.4189 9.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1041 7.8505 8.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > (231) 231 > (231) C24H26N4O3 > (231) 418.48824 > (231) 5ht1a > (231) 26 > (231) dual_231 > (231) 15664848 > (231) serotonin reuptake inhibition > (231) 0 > (231) 10 > (231) 2005 $$$$ Structure459 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 8.0245 1.1832 3.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 1.0430 3.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2572 1.8538 3.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8522 2.8557 2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 3.0536 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 2.1867 2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7799 3.7205 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3457 4.7337 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9885 4.9357 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 4.1111 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 4.3143 0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 5.4066 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 5.4769 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 5.7965 1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 7.4820 3.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 7.2169 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 5.4183 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 5.6297 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 7.1006 3.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 7.3061 4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 7.0485 4.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 5.7745 4.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 8.0873 4.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 7.8592 4.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 6.5864 4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 5.5398 4.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 4.2562 5.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 6.3433 4.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 5.0567 4.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 3.9882 4.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.8942 5.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 0.4971 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7634 0.2455 4.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 2.3100 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8375 3.5813 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0670 5.3926 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6705 5.7474 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 6.3371 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8275 5.2594 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 6.2516 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 4.5150 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 6.8836 3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 8.5394 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 7.4740 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 7.8260 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 6.0358 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 4.3690 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 5.3636 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 5.0021 3.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 7.7258 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 6.6143 5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 8.3305 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 4.9650 5.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 9.0809 4.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 8.6733 4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 3.5713 5.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 4.8971 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 5.0079 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > (233) 233 > (233) C25H27N3O3 > (233) 417.50018 > (233) 5ht1a > (233) 30 > (233) dual_233 > (233) 15664848 > (233) serotonin reuptake inhibition > (233) 0 > (233) 1.26 > (233) 2005 $$$$ Structure461 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 8.0245 1.1832 3.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 1.0430 3.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2572 1.8538 3.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8522 2.8557 2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 3.0536 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 2.1867 2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7799 3.7205 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3457 4.7337 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9885 4.9357 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 4.1111 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 4.3143 0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 5.4066 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 5.4769 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 5.7965 1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 7.4820 3.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 7.2169 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 5.4183 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 5.6297 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 7.1006 3.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 7.3061 4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 7.0485 4.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 5.7745 4.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 8.0873 4.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 7.8592 4.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 6.5864 4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 5.5398 4.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 4.2562 5.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 6.3433 4.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 5.0567 4.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 3.9882 4.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.8942 5.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 0.4971 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -0.0697 4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 2.3100 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8375 3.5813 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0670 5.3926 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6705 5.7474 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 6.3371 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8275 5.2594 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 6.2516 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 4.5150 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 6.8836 3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 8.5394 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 7.4740 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 7.8260 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 6.0358 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 4.3690 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 5.3636 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 5.0021 3.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 7.7258 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 6.6143 5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 8.3305 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 4.9650 5.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 9.0809 4.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 8.6733 4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 3.5713 5.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 4.8971 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 5.0079 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0789 -0.9606 3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8437 0.2369 4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1711 -0.2904 5.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > (235) 235 > (235) C26H29N3O3 > (235) 431.52676 > (235) 5ht1a > (235) 31 > (235) dual_235 > (235) 15664848 > (235) serotonin reuptake inhibition > (235) 0 > (235) 0.316 > (235) 2005 $$$$ Structure463 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -0.1234 1.6059 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.2445 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.4094 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 1.9206 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 2.4996 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.5415 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.1901 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8602 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.1113 -3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.4682 -4.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.6414 -6.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 2.1577 -5.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 2.3391 -7.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 3.5557 -6.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 4.0765 -5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 3.3772 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 5.3100 -4.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 4.2547 -7.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 5.6808 -7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 6.1090 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 7.1672 -5.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -0.6097 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -2.3532 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -2.8372 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -1.9592 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -0.1519 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 -1.0227 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -4.0815 1.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -4.0177 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -2.7641 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.6522 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 2.0255 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.4633 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 2.2906 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.5746 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.3103 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4633 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.7548 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.7760 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.2666 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.3013 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.7871 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 3.1832 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 0.6895 -6.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 1.9342 -7.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.7799 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 5.5857 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 6.1146 -7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 6.0264 -7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -3.0205 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 0.8887 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 -0.6539 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -4.8833 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -4.8532 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -2.4150 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 7 4 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 17 15 1 0 0 0 0 15 14 1 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 25 22 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 30 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > (237) 237 > (237) C23H25N3O4 > (237) 407.4623 > (237) 5ht1a > (237) 12 > (237) dual_237 > (237) 15664848 > (237) serotonin reuptake inhibition > (237) 0 > (237) 3.98 > (237) 2005 $$$$ Structure465 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -0.1234 1.6059 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.2445 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.4094 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 1.9206 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 2.4996 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.5415 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.1901 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8602 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.1113 -3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.4682 -4.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.6414 -6.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 2.1577 -5.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 2.3391 -7.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 3.5557 -6.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 4.0765 -5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 3.3772 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 5.3100 -4.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 4.2547 -7.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 5.6808 -7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 6.1090 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 7.1672 -5.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -0.6092 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -2.3511 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -2.8381 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 -1.9634 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.1512 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -1.0201 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -4.0863 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -4.0067 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -2.7272 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -5.0988 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -5.9652 1.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.6522 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 2.0255 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.4633 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 2.2906 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.5746 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.3103 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4633 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.7548 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.7760 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.2666 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.3013 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.7871 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 3.1832 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 0.6895 -6.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 1.9342 -7.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.7799 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 5.5857 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 6.1146 -7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 6.0264 -7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -3.0166 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 0.8896 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 -0.6497 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -4.8888 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -2.3599 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 7 4 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 17 15 1 0 0 0 0 15 14 1 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 25 22 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 30 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 3 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > (239) 239 > (239) C24H24N4O4 > (239) 432.47176 > (239) 5ht1a > (239) 13 > (239) dual_239 > (239) 15664848 > (239) serotonin reuptake inhibition > (239) 0 > (239) 1.58 > (239) 2005 $$$$ Structure255 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 8.2109 6.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 9.5321 6.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 7.3482 7.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 7.8072 8.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 9.1261 8.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 9.9867 7.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 9.5727 9.9234 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 10.2037 5.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 6.3192 6.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 7.1367 9.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 11.0142 7.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > (23) 23 > (23) C19H23FN2O > (23) 314.3971232 > (23) 5ht1a > (23) 6b > (23) dual_23 > (23) 11462981 > (23) serotonin reuptake inhibition > (23) 0 > (23) 145 > (23) 2001 $$$$ Structure467 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 57 61 0 0 0 0 0 0 0 0999 V2000 -0.1234 1.6059 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.2445 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.4094 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 1.9206 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 2.4996 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.5415 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.1901 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8602 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.1113 -3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.4682 -4.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.6414 -6.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 2.1577 -5.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 2.3391 -7.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 3.5557 -6.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 4.0765 -5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 3.3772 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 5.3100 -4.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 4.2547 -7.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 5.6808 -7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 6.1090 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 7.1672 -5.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -0.6093 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -2.8406 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -4.1933 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -4.6451 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 -3.7852 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -2.4684 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -1.9667 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.1578 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -1.0203 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -2.3376 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.6522 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 2.0255 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.4633 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 2.2906 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.5746 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.3103 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4633 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.7548 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.7760 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.2666 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.3013 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.7871 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 3.1832 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 0.6895 -6.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 1.9342 -7.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.7799 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 5.5857 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 6.1146 -7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 6.0264 -7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.8711 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -5.6853 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -4.1686 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -1.8133 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 0.8829 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -0.6381 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -2.9932 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 7 4 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 17 15 1 0 0 0 0 15 14 1 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 22 29 2 0 0 0 0 28 22 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > (241) 241 > (241) C25H26N2O4 > (241) 418.48494 > (241) 5ht1a > (241) 15 > (241) dual_241 > (241) 15664848 > (241) serotonin reuptake inhibition > (241) 0 > (241) 2.51 > (241) 2005 $$$$ Structure469 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -0.1234 1.6059 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.2445 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.4094 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 1.9206 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 2.4996 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.5415 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.1901 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8602 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.1113 -3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.4682 -4.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.6414 -6.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 2.1577 -5.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 2.3391 -7.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 3.5557 -6.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 4.0765 -5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 3.3772 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 5.3100 -4.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 4.2547 -7.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 5.6808 -7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 6.1090 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 7.1672 -5.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -0.6073 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -2.8270 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -4.1797 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -4.6476 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -3.8015 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -2.4809 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -1.9653 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -0.1698 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -0.9589 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -2.2830 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.6522 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 2.0255 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.4633 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 2.2906 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.5746 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.3103 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4633 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.7548 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.7760 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.2666 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.3013 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.7871 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 3.1832 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 0.6895 -6.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 1.9342 -7.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.7799 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 5.5857 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 6.1146 -7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 6.0264 -7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -4.8461 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -5.6899 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -4.1979 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -1.8365 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 -0.5374 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -2.9051 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 7 4 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 17 15 1 0 0 0 0 15 14 1 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 22 29 2 0 0 0 0 28 22 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > (243) 243 > (243) C24H25N3O4 > (243) 419.473 > (243) 5ht1a > (243) 16 > (243) dual_243 > (243) 15664848 > (243) serotonin reuptake inhibition > (243) 0 > (243) 7.94 > (243) 2005 $$$$ Structure473 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -0.1234 1.6059 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.2445 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.4094 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 1.9206 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 2.4996 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.5415 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.1901 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8602 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.1113 -3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.4682 -4.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.6414 -6.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 2.1577 -5.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 2.3391 -7.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 3.5557 -6.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 4.0765 -5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 3.3772 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 5.3100 -4.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 4.2547 -7.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 5.6808 -7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 6.1090 -5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 7.1672 -5.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.6095 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -2.8367 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -4.1912 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -4.6087 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -3.7009 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -2.4398 0.8205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -1.9675 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.1572 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -1.0173 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -2.3347 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.6522 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 2.0255 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.4633 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 2.2906 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.5746 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.3103 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4633 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.7548 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.7760 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.2666 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.3013 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.7871 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 3.1832 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 0.6895 -6.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 1.9342 -7.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.7799 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 5.5857 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 6.1146 -7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 6.0264 -7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -4.8812 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -5.6415 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -4.0447 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.8836 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 -0.6339 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -2.9904 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 7 4 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 17 15 1 0 0 0 0 15 14 1 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 22 29 2 0 0 0 0 28 22 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > (247) 247 > (247) C24H25N3O4 > (247) 419.473 > (247) 5ht1a > (247) 18 > (247) dual_247 > (247) 15664848 > (247) serotonin reuptake inhibition > (247) 0 > (247) 6.31 > (247) 2005 $$$$ Structure256 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 4.3938 -5.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 4.2467 -6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0586 5.0285 -4.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1728 5.5071 -5.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 5.3550 -6.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2760 4.7269 -7.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 5.8248 -7.0846 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 3.7568 -7.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 5.1480 -3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 6.0007 -4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3626 4.6126 -8.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 48 45 1 0 0 0 0 45 49 2 0 0 0 0 46 47 1 0 0 0 0 46 50 2 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 44 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 49 58 1 0 0 0 0 50 59 1 0 0 0 0 M END > (24) 24 > (24) C26H26F4N2O > (24) 458.4910528 > (24) 5ht1a > (24) 6c > (24) dual_24 > (24) 11462981 > (24) serotonin reuptake inhibition > (24) 0 > (24) >5000 > (24) 2001 $$$$ Structure442 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 68 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4653 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.9924 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 1.4846 -1.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 1.4230 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.0300 -1.2775 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7582 1.9911 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 1.6460 -1.6236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4965 2.2531 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 1.6850 -2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7568 2.2056 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 3.4975 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 1.4419 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0338 2.3848 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4630 3.6249 -1.7422 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2735 0.0850 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5785 -0.3215 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 0.6113 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3430 1.9534 -2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8576 -1.6334 -2.4248 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -0.5495 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -0.2096 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.8395 3.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -1.1434 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 1.0619 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 1.3751 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 0.4078 3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 3.1964 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.6785 2.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 2.2711 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 0.0152 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -0.5119 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 1.8172 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 1.8267 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 3.0821 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 1.6535 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.6688 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 0.3400 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 3.1130 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 3.0741 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 1.5586 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 0.5630 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 3.3360 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 2.0072 -3.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 0.6020 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.1174 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4201 4.3154 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 4.4628 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 -0.6419 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6276 0.2810 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1513 2.6695 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -0.1170 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -1.6325 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -1.5882 4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -2.1257 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 0.6344 4.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 4.2001 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 3.1581 3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 2.3945 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -0.3367 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -0.3462 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -1.6016 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -0.1730 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 0 0 0 10 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 16 13 2 0 0 0 0 14 13 1 0 0 0 0 19 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 26 27 2 0 0 0 0 29 26 1 0 0 0 0 26 25 1 0 0 0 0 25 30 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 32 4 1 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 31 3 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 12 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > (251) 251 > (251) C27H31FN4 > (251) 430.5602432 > (251) 5ht1a > (251) 8a > (251) dual_251 > (251) 15686885 > (251) serotonin reuptake inhibition > (251) 0 > (251) 36.7 > (251) 2005 $$$$ Structure443 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 61 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -0.4925 1.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 2.0204 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -2.4530 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.9607 1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9361 -3.9822 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -4.4648 2.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7070 -3.9726 2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -2.4434 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -5.9711 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -6.8025 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -6.8055 2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -8.1382 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -8.1012 1.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -6.5319 3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -7.5731 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -8.8894 3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -9.1737 2.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 -7.3131 4.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 3.4463 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8547 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 3.2645 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 2.8906 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 5.1988 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 5.5715 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 4.6039 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 6.1490 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 7.5129 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.3808 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -0.3548 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -0.1051 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -2.1091 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.0580 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -2.3557 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -4.3772 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -4.3329 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -4.0699 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.3676 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -4.3164 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -2.0484 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -2.0927 3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -6.4921 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -8.8799 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -5.5100 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -9.6972 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -10.2002 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 3.8472 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 3.8377 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 2.5094 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 1.8440 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 6.6174 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 4.8935 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 7.7057 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 7.7070 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 8.1663 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 6 3 1 0 0 0 0 3 2 1 0 0 0 0 10 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 16 13 2 0 0 0 0 14 13 1 0 0 0 0 19 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 26 27 2 0 0 0 0 26 25 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > (252) 252 > (252) C24H29FN2O2 > (252) 396.4976632 > (252) 5ht1a > (252) 9a > (252) dual_252 > (252) 15686885 > (252) serotonin reuptake inhibition > (252) 0 > (252) 307 > (252) 2005 $$$$ Structure444 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 60 64 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -0.4925 1.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 2.0204 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -2.4530 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.9607 1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9361 -3.9822 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -4.4648 2.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7070 -3.9726 2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -2.4434 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -5.9711 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -6.8025 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -6.8055 2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -8.1382 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -8.1012 1.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -6.5319 3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -7.5731 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -8.8894 3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -9.1737 2.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 -7.3131 4.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 3.4463 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8547 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 3.2601 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 2.8890 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 5.1986 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 5.5719 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 4.5983 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 6.1381 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 7.4666 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 7.8286 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 6.8853 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.3808 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -0.3548 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -0.1051 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -2.1091 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.0580 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -2.3557 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -4.3772 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -4.3329 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -4.0699 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.3676 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -4.3164 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -2.0484 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -2.0927 3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -6.4921 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -8.8799 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -5.5100 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -9.6972 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -10.2002 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 3.8472 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 3.8377 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 2.5034 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 1.8428 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 4.8856 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 8.1653 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 7.5087 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 7.7804 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 8.8342 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 6 3 1 0 0 0 0 3 2 1 0 0 0 0 10 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 16 13 2 0 0 0 0 14 13 1 0 0 0 0 19 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 31 26 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 12 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > (253) 253 > (253) C25H29FN2O3 > (253) 424.5077632 > (253) 5ht1a > (253) 10a > (253) dual_253 > (253) 15686885 > (253) serotonin reuptake inhibition > (253) 0 > (253) 484 > (253) 2005 $$$$ Structure445 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -0.4925 1.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 2.0204 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -2.4530 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.9607 1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9361 -3.9822 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -4.4648 2.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7070 -3.9726 2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -2.4434 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -5.9711 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -6.8025 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -6.8055 2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -8.1382 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -8.1012 1.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -6.5319 3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -7.5731 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -8.8894 3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -9.1737 2.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 -7.3131 4.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 3.4463 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8547 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 3.2692 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 2.9026 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 5.2067 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 5.5836 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 4.5979 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 6.4548 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 7.4613 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 6.9600 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.3808 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -0.3548 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -0.1051 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -2.1091 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.0580 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -2.3557 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -4.3772 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -4.3329 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -4.0699 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.3676 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -4.3164 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -2.0484 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -2.0927 3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -6.4921 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -8.8799 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -5.5100 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -9.6972 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -10.2002 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 3.8472 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 3.8377 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 2.5052 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 1.8567 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 4.8730 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 6.5476 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 8.5113 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 7.4946 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 6 3 1 0 0 0 0 3 2 1 0 0 0 0 10 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 16 13 2 0 0 0 0 14 13 1 0 0 0 0 19 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 30 26 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > (254) 254 > (254) C25H28FN3O > (254) 405.5077232 > (254) 5ht1a > (254) 11a > (254) dual_254 > (254) 15686885 > (254) serotonin reuptake inhibition > (254) 0 > (254) 147 > (254) 2005 $$$$ Structure446 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 57 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3828 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 2.0902 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 1.4056 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.0237 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -0.6801 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 2.0348 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 3.4142 0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0388 4.1020 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 3.4512 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 3.4948 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 4.0759 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 4.1075 0.5009 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4976 3.3927 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0452 2.5027 2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6518 1.7879 0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7047 1.9138 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 3.9816 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 0.3312 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 -1.7784 1.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8261 -1.7158 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 -0.3924 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 -0.5505 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8498 -2.6535 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1477 -2.2819 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4487 -0.9753 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4501 -0.0301 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7278 -0.6287 0.6968 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 1.9530 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.5074 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -1.7600 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5562 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 3.4941 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 4.0166 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 5.1537 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 2.4926 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 5.1472 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 3.9073 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 5.1611 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4569 3.8473 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 3.4824 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7199 2.4130 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 2.0481 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6112 2.2425 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 1.4045 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 1.4592 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 4.4909 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 4.4363 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 -2.5743 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 -0.3242 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6267 -3.6724 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9390 -3.0136 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6872 0.9852 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 10 2 1 0 0 0 0 2 1 2 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 7 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 12 11 1 0 0 0 0 13 18 1 0 0 0 0 14 13 1 0 0 0 0 17 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 22 19 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 2 0 0 0 0 27 22 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > (255) 255 > (255) C23H25FN2O2 > (255) 380.4552032 > (255) 5ht1a > (255) 15a > (255) dual_255 > (255) 15686885 > (255) serotonin reuptake inhibition > (255) 0 > (255) 332 > (255) 2005 $$$$ Structure625 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4653 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.9924 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 1.4846 -1.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 1.4230 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.0300 -1.2775 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7582 1.9911 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 1.6460 -1.6236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4965 2.2531 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 1.6850 -2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7568 2.2056 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 3.4975 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 1.4419 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0338 2.3848 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4630 3.6249 -1.7422 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2735 0.0850 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5785 -0.3215 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 0.6113 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3430 1.9534 -2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8576 -1.6334 -2.4248 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -0.5495 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -0.2096 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -0.8438 3.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -1.1551 2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.0544 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 1.3644 2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 0.4141 3.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 1.9879 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 3.2680 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 0.0152 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -0.5119 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 1.8172 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 1.8267 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 3.0821 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 1.6535 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.6688 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 0.3400 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 3.1130 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 3.0741 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 1.5586 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 0.5630 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 3.3360 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 2.0072 -3.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 0.6020 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.1174 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4201 4.3154 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 4.4628 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 -0.6419 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6276 0.2810 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1513 2.6695 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -0.1170 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -1.6325 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -1.5843 4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -2.1382 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 2.3480 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 0.6547 4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 3.1524 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 3.7114 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 3.9166 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -0.3367 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -0.3462 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -1.6016 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -0.1730 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 0 0 0 10 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 12 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 16 13 2 0 0 0 0 14 13 1 0 0 0 0 19 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 30 3 1 0 0 0 0 31 4 1 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > (256) 256 > (256) C26H32FN3O > (256) 421.5501832 > (256) 5ht1a > (256) 6a > (256) dual_256 > (256) 15686885 > (256) serotonin reuptake inhibition > (256) 0 > (256) 129 > (256) 2005 $$$$ Structure477 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3837 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -0.6914 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 0.0055 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 1.4107 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 2.0971 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -0.3876 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.7138 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 1.8309 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.4557 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 4.0850 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 5.6046 0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3296 6.2783 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 7.7321 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 8.4309 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 9.5838 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 8.0828 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 9.9422 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 10.3615 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 6.0056 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 11.8392 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 12.6142 -0.0850 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 14.2003 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 14.0881 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 12.7125 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 15.2530 -2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 15.4538 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 16.5722 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 16.4639 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.9083 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -0.5509 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -1.7714 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -1.3076 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 0.6875 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 2.8468 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 3.7881 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 3.7791 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 5.9014 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 5.9048 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 6.0531 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 8.1766 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 8.1270 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 9.8349 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 9.8464 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 7.5261 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 7.8301 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 10.4610 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 10.1990 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 10.1404 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 5.7732 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 12.4282 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 15.1826 -3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 15.5434 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 17.5381 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 17.3471 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 7 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 14 15 1 0 0 0 0 17 14 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 25 21 2 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 23 27 1 0 0 0 0 24 23 2 0 0 0 0 26 24 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > (258) 258 > (258) C24H26N2O2S > (258) 406.54044 > (258) 5ht1a > (258) 1 > (258) dual_258 > (258) 16298130 > (258) serotonin reuptake inhibition > (258) 0 > (258) 3.7 > (258) 2006 $$$$ Structure257 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 43 45 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 9.2231 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 8.5798 -1.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 10.5979 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6839 11.2862 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 10.5735 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 9.2103 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 11.1210 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7095 12.3539 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 11.0812 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6952 8.6528 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > (25) 25 > (25) C18H21N3O > (25) 295.37884 > (25) 5ht1a > (25) 7a > (25) dual_25 > (25) 11462981 > (25) serotonin reuptake inhibition > (25) 0 > (25) 50 > (25) 2001 $$$$ Structure481 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3837 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -0.6914 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 0.0055 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 1.4107 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 2.0971 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -0.3876 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.7138 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 1.8309 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.4557 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 4.0850 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 5.6046 0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3296 6.2783 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 7.7321 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 8.4309 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 9.5838 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 8.0828 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 9.9422 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 10.3615 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 6.0056 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 11.8392 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 12.6145 -0.0851 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 14.2007 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 14.0880 -1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 12.7124 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 15.2557 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 15.4542 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 16.5769 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 16.4780 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 15.1690 -3.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 16.3854 -4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 0.6771 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.9083 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -0.5509 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -1.7714 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -1.3076 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 2.8468 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 3.7881 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 3.7791 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 5.9014 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 5.9048 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 6.0531 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 8.1766 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 8.1270 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 9.8349 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 9.8464 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 7.5261 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 7.8301 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 10.4610 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 10.1990 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 10.1404 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 5.7732 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 12.4284 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 15.5399 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 17.5398 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 17.3643 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 17.0803 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 16.8284 -4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 16.1753 -5.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 0.6736 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 1.5552 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 -0.2242 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 7 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 14 15 1 0 0 0 0 17 14 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 25 21 2 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 23 27 1 0 0 0 0 24 23 2 0 0 0 0 26 24 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > (262) 262 > (262) C26H30N2O3S > (262) 450.593 > (262) 5ht1a > (262) 3 > (262) dual_262 > (262) 16298130 > (262) serotonin reuptake inhibition > (262) 0 > (262) 4.83 > (262) 2006 $$$$ Structure258 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 45 47 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 8.2082 6.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 7.3811 7.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 9.5343 6.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 9.9787 7.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 9.0783 8.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 7.7773 8.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 10.2081 5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 11.0030 7.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 9.3936 9.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 7.0748 8.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 43 45 1 0 0 0 0 M END > (26) 26 > (26) C18H23N3O > (26) 297.39472 > (26) 5ht1a > (26) 7b > (26) dual_26 > (26) 11462981 > (26) serotonin reuptake inhibition > (26) 0 > (26) 155 > (26) 2001 $$$$ Structure259 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 61 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 4.3910 -5.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0036 4.9902 -4.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 4.2347 -6.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 4.7192 -7.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 5.3461 -6.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0849 5.4618 -5.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3659 3.7415 -7.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 4.6120 -8.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1416 5.7350 -6.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8483 5.9447 -4.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 47 44 1 0 0 0 0 44 48 2 0 0 0 0 45 46 1 0 0 0 0 45 49 2 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 43 54 1 0 0 0 0 46 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 49 58 1 0 0 0 0 M END > (27) 27 > (27) C25H26F3N3O > (27) 441.4886496 > (27) 5ht1a > (27) 7c > (27) dual_27 > (27) 11462981 > (27) serotonin reuptake inhibition > (27) 0 > (27) 1600 > (27) 2001 $$$$ Structure645 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3999 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 2.1062 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 1.4542 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 0.0885 0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2748 -0.6701 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.5361 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.1245 0.8313 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -0.4506 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1954 0.2614 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5454 -0.3286 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3807 -1.5728 1.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5637 -0.7657 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4229 0.0500 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1744 -1.2966 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3291 0.9819 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5891 -0.6368 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4849 0.2890 -1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3584 1.0957 -2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.4602 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 4.1682 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.4968 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 2.0779 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2718 1.9957 -3.0288 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 4.1976 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 5.6230 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 0.0366 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -0.6378 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -1.7053 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -0.5177 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -1.5989 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -0.4086 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 1.1212 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -1.5128 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -0.3225 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 1.3236 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 0.1333 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0128 -2.2377 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 -1.7848 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 1.6096 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4692 -1.2581 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2842 0.3856 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 3.9877 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 5.2480 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 1.5262 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 5.9573 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 5.9416 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 6.0575 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > (284) 284 > (284) C20H22FN3O2 > (284) 355.4059832 > (284) 5ht1a > (284) 3a > (284) dual_284 > (284) 16332439 > (284) serotonin reuptake inhibition > (284) 0 > (284) 9.31 > (284) 2006 $$$$ Structure646 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4026 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 2.1089 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.4558 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.0907 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2757 -0.6693 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 -0.5343 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 0.1273 0.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -0.4482 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 0.2648 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 -0.3255 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3791 -1.5696 1.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5639 -0.7637 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4233 0.0518 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1718 -1.2928 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3312 0.9825 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5909 -0.6359 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4883 0.2888 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3620 1.0953 -2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 3.4621 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 4.1701 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 3.4953 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 2.0795 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2770 1.9941 -3.0163 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 5.5298 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 6.1611 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.0402 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 -0.6373 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -1.7043 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -0.5180 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -1.5968 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.4080 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 1.1238 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -1.5101 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -0.3213 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.3267 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 0.1379 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0107 -2.2341 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7818 -1.7799 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4569 1.6101 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4708 -1.2571 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2888 0.3845 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.9907 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 4.0496 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 1.5277 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 5.8682 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 5.8530 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 7.2435 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > (285) 285 > (285) C20H22FN3O2 > (285) 355.4059832 > (285) 5ht1a > (285) 3b > (285) dual_285 > (285) 16332439 > (285) serotonin reuptake inhibition > (285) 0 > (285) 103 > (285) 2006 $$$$ Structure647 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 0.0120 1.3941 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 2.1194 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 1.4982 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.1110 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2781 -0.5764 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -0.5156 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 0.0901 0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -0.4885 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2273 0.1658 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5653 -0.4278 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3821 -1.7025 0.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5677 -0.8447 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4386 -0.0078 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1853 -1.4377 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 0.9755 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5867 -0.6852 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4877 0.2912 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3728 1.1190 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.4484 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 4.1678 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.5063 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 2.0684 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2911 2.0687 -3.0869 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 0.0026 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -0.4067 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -1.6464 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.5887 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -0.3385 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 1.0933 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -1.5614 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -0.3112 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 1.2387 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -0.0115 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0067 -2.3916 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 -1.9631 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 1.6198 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 -1.3225 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2820 0.4114 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 3.9668 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 5.2472 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 4.0705 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 1.5102 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -1.6307 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -0.2012 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.1910 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > (286) 286 > (286) C20H22FN3O > (286) 339.4065832 > (286) 5ht1a > (286) 3c > (286) dual_286 > (286) 16332439 > (286) serotonin reuptake inhibition > (286) 0 > (286) 8.46 > (286) 2006 $$$$ Structure648 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 53 0 0 0 0 0 0 0 0999 V2000 -0.0108 1.3951 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 2.1374 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 1.5334 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 0.1399 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2804 -0.5487 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.0034 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -0.4598 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1457 0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -0.4074 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2291 0.2459 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5730 -0.3215 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4078 -1.5704 0.7987 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5744 -0.6896 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 0.1321 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2113 -1.3345 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 1.1329 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5852 -0.4976 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 0.4958 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3393 1.3086 -2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.4319 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 4.1682 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 3.5239 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 2.0522 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2381 2.2753 -3.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -2.0515 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 0.0086 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -0.3566 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -1.6222 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -1.5367 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -0.2596 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 1.1508 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 -1.4839 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -0.2068 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 1.3224 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 0.0453 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0439 -2.2556 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 -1.8818 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 1.7656 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4654 -1.1230 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 0.6412 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 3.9369 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 5.2474 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 4.1012 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 1.4808 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -0.0645 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.3418 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -2.4361 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -2.5384 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -2.2559 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > (287) 287 > (287) C21H24FN3O > (287) 353.4331632 > (287) 5ht1a > (287) 3d > (287) dual_287 > (287) 16332439 > (287) serotonin reuptake inhibition > (287) 0 > (287) 15.31 > (287) 2006 $$$$ Structure649 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 47 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3997 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 2.1070 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 1.4548 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 0.0893 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2752 -0.6697 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -0.5357 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 0.1251 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -0.4504 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1948 0.2617 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5449 -0.3286 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3799 -1.5731 1.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5637 -0.7663 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4232 0.0495 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1732 -1.2965 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3302 0.9811 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5899 -0.6379 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4865 0.2876 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3602 1.0945 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 3.4605 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 4.1650 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.4933 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.0778 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2744 1.9941 -3.0236 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.0378 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -0.6374 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -1.7049 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -0.5178 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -1.5984 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.4085 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 1.1217 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -1.5125 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -0.3226 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 1.3239 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 0.1340 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0117 -2.2380 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7840 -1.7843 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 1.6089 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4698 -1.2593 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 0.3838 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.9906 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.2448 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 4.0488 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 1.5274 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > (288) 288 > (288) C19H20FN3O > (288) 325.3800032 > (288) 5ht1a > (288) 3e > (288) dual_288 > (288) 16332439 > (288) serotonin reuptake inhibition > (288) 0 > (288) 10.98 > (288) 2006 $$$$ Structure650 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 56 0 0 0 0 0 0 0 0999 V2000 -0.4018 1.5978 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 2.5305 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 2.1471 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 0.8000 0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2245 -0.1161 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.2247 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 0.4198 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 1.2451 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 0.9071 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 1.7852 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 1.4384 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3061 0.5266 1.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3803 1.3631 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 1.9720 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 0.5864 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 2.8833 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 1.6744 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1640 2.5779 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 3.1804 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 3.3804 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 4.3063 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 3.8838 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 2.0323 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7094 4.0612 -2.7505 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -0.2610 -2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -2.0357 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 0.7046 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 0.0331 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.1562 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -0.6324 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 0.5888 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 2.2275 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -0.1418 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 1.0794 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 2.8341 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 1.6129 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0333 -0.0229 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7286 0.0309 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 3.3526 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3666 1.2126 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9558 2.8166 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 3.7120 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 5.3604 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 4.6092 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 1.3124 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -0.2451 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 -0.6621 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -0.7361 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 0.8149 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -2.3320 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -2.2355 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -2.6042 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > (289) 289 > (289) C22H26FN3O > (289) 367.4597432 > (289) 5ht1a > (289) 3f > (289) dual_289 > (289) 16332439 > (289) serotonin reuptake inhibition > (289) 0 > (289) 2.81 > (289) 2006 $$$$ Structure260 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 49 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 9.2199 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 10.5994 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 8.5436 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8656 9.2272 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 10.6202 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6533 11.2955 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 7.4761 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7945 8.7029 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0241 11.2983 -0.9775 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6496 12.3624 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 10.7112 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0244 12.5022 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 11.1156 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8822 12.9483 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 17 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > (28) 28 > (28) C19H22N3O3+ > (28) 340.39628 > (28) 5ht1a > (28) 8a > (28) dual_28 > (28) 11462981 > (28) serotonin reuptake inhibition > (28) 0 > (28) >5000 > (28) 2001 $$$$ Structure651 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 56 0 0 0 0 0 0 0 0999 V2000 -0.0106 1.3951 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 2.1374 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 1.5336 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 0.1400 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2806 -0.5486 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.0034 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -0.4596 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 0.1459 0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 -0.4070 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 0.2462 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.3210 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4084 -1.5702 0.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5744 -0.6900 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4335 0.1328 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 -1.3340 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 1.1332 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5831 -0.4964 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4577 0.4993 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3305 1.3085 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.4318 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 4.1681 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 3.5240 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 2.0520 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -2.0515 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -2.5914 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 0.0084 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.3562 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -1.6221 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -1.5365 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.2591 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 1.1510 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 -1.4836 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -0.2062 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 1.3227 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0345 0.0454 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0444 -2.2558 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -1.8815 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 1.7662 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4643 -1.1206 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2421 0.6481 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2467 2.0827 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 3.9367 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 5.2473 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 4.1013 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 1.4805 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 -0.0644 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -0.3418 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -2.5384 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -2.2559 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -3.6672 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -2.1045 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -2.3870 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > (290) 290 > (290) C22H27N3O > (290) 349.46928 > (290) 5ht1a > (290) 3g > (290) dual_290 > (290) 16332439 > (290) serotonin reuptake inhibition > (290) 0 > (290) 12.76 > (290) 2006 $$$$ Structure652 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 59 0 0 0 0 0 0 0 0999 V2000 -0.4017 1.5978 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 2.5306 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.1470 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 0.7999 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2244 -0.1161 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.2247 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 0.4194 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 1.2446 0.9319 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 0.9063 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2080 2.2968 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5378 3.9467 2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4515 3.1081 3.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6149 2.0380 3.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7909 3.4475 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3434 1.0209 4.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 3.1384 5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7190 2.1246 6.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8927 1.0706 5.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 3.3808 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 4.3063 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 3.8836 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 2.0323 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5415 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -0.2612 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -2.0358 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 1.7843 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3105 1.4319 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 0.7046 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 0.0332 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1562 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -0.6328 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 0.5883 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 2.2271 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -0.1426 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 1.0785 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0518 4.7687 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6863 3.9103 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7012 0.1981 4.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6438 3.9541 5.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1458 2.1499 6.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6821 0.2839 6.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 3.7126 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 5.3604 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 4.6088 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 1.3124 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -0.2452 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -0.6623 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -0.7364 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 0.8147 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -2.3321 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -2.2355 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -2.6043 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 2.8332 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 1.6121 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 1.6042 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 0.3831 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 13 1 0 0 0 0 13 12 2 0 0 0 0 12 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 21 2 2 0 0 0 0 2 1 1 0 0 0 0 1 22 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 27 10 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > (291) 291 > (291) C23H29N3O > (291) 363.49586 > (291) 5ht1a > (291) 3h > (291) dual_291 > (291) 16332439 > (291) serotonin reuptake inhibition > (291) 0 > (291) 90.42 > (291) 2006 $$$$ Structure653 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 0.0120 1.3948 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 2.1199 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 1.4985 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.1112 0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2779 -0.5761 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -0.5153 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 0.0901 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 -0.4883 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2277 0.1657 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 -0.4277 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3825 -1.7025 0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5676 -0.8441 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4384 -0.0072 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1859 -1.4380 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 0.9766 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5863 -0.6841 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 0.2927 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3718 1.1205 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 3.4488 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 4.1690 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 3.5069 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 2.0687 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -0.5413 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2897 2.0706 -3.0904 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 5.9041 -0.1239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 0.0023 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -0.4060 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -1.6461 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.5884 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.3376 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 1.0934 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -1.5612 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -0.3104 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2429 1.2386 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 -0.0122 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0072 -2.3916 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -1.9637 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4839 1.6208 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4574 -1.3214 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2808 0.4132 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 3.9668 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 4.0708 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 1.5102 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -1.6306 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -0.2014 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -0.1905 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 6 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > (292) 292 > (292) C20H21ClFN3O > (292) 373.8516432 > (292) 5ht1a > (292) 3i > (292) dual_292 > (292) 16332439 > (292) serotonin reuptake inhibition > (292) 0 > (292) 75.18 > (292) 2006 $$$$ Structure654 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 59 0 0 0 0 0 0 0 0999 V2000 0.0593 1.3798 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 2.1126 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 1.4988 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 0.1026 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2970 -0.5707 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -0.0188 -0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -0.5048 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 0.0856 0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -0.4751 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 0.1626 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 -0.4126 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4825 -1.6762 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5802 -0.7884 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 0.0427 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3362 -1.4356 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2764 1.0521 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5220 -0.5970 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3432 0.4048 -3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2237 1.2269 -2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 3.4268 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 4.1536 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 3.4995 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 2.0467 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0629 2.2020 -3.9036 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -2.0515 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -2.3319 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -2.6115 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -0.0362 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -0.3710 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -1.6459 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -1.5828 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -0.2975 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 1.0914 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -1.5529 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3240 -0.2676 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 1.2404 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 -0.0449 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1297 -2.3686 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -1.9867 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 1.6921 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3959 -1.2297 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 0.5497 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.9395 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 5.2331 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 4.0693 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 1.4827 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -0.0566 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3381 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -2.5286 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -2.0131 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -1.7825 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -3.4000 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -2.4118 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -3.6874 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -2.1344 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 6 24 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > (293) 293 > (293) C23H28FN3O > (293) 381.4863232 > (293) 5ht1a > (293) 3j > (293) dual_293 > (293) 16332439 > (293) serotonin reuptake inhibition > (293) 0 > (293) 8.15 > (293) 2006 $$$$ Structure655 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 0.0120 1.3941 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 2.1194 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 1.4982 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.1110 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2781 -0.5764 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -0.5156 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 0.0901 0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -0.4885 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2273 0.1658 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5653 -0.4278 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 -1.7030 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5674 -0.8459 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 -0.0079 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1854 -1.4377 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3516 0.9748 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5849 -0.6851 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4799 0.2935 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3647 1.1179 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.4484 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 4.1678 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.5063 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 2.0684 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 0.0026 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -0.4067 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -1.6464 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.5887 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -0.3385 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 1.0933 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -1.5614 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -0.3112 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 1.2387 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -0.0115 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0063 -2.3924 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 -1.9629 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 1.6195 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4569 -1.3214 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2710 0.4168 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2968 1.8784 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 3.9668 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 5.2472 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 4.0705 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 1.5102 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -1.6307 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -0.2012 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.1910 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 6 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > (294) 294 > (294) C20H23N3O > (294) 321.41612 > (294) 5ht1a > (294) 3k > (294) dual_294 > (294) 16332439 > (294) serotonin reuptake inhibition > (294) 0 > (294) 5.86 > (294) 2006 $$$$ Structure656 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 47 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3997 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 2.1070 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 1.4548 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 0.0893 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2752 -0.6697 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -0.5357 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 0.1251 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -0.4504 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1948 0.2617 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5449 -0.3286 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3798 -1.5735 1.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5635 -0.7676 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4233 0.0494 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1733 -1.2965 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 0.9804 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 -0.6380 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4786 0.2898 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3520 1.0936 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 3.4605 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 4.1650 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.4933 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.0778 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.0378 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -0.6374 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -1.7049 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -0.5178 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -1.5984 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.4085 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 1.1217 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -1.5125 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -0.3226 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 1.3239 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 0.1340 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0113 -2.2389 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7844 -1.7842 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 1.6087 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4689 -1.2585 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2752 0.3890 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2808 1.8141 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.9906 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.2448 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 4.0488 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 1.5274 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > (295) 295 > (295) C19H21N3O > (295) 307.38954 > (295) 5ht1a > (295) 3l > (295) dual_295 > (295) 16332439 > (295) serotonin reuptake inhibition > (295) 0 > (295) 6.91 > (295) 2006 $$$$ Structure657 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 60 64 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3962 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 2.1396 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 1.5364 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 0.1430 0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2787 -0.5466 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -0.0023 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -0.4560 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 0.1505 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -0.4019 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6525 0.3216 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2722 1.6772 2.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 0.7969 3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0662 -0.0908 3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 1.3789 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6627 -1.1044 3.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6871 0.6516 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2735 -0.3554 5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2639 -1.2289 5.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 3.4323 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 4.1692 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 3.5256 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 2.0521 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2186 0.2524 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5853 -0.3228 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5415 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -2.0289 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -4.2657 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -4.7576 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -3.8853 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -2.5210 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -2.9013 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 0.0119 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.3546 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -1.6201 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -1.5328 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 -0.2559 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.1555 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 -1.4783 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.2014 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9180 2.4010 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3444 1.9143 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -1.7874 3.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4730 1.3262 4.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7392 -0.4665 6.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9512 -2.0128 5.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 3.9366 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 5.2484 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 4.1036 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 1.4801 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 1.3289 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 0.0520 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 -0.1224 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5863 -1.3993 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -0.0652 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -0.3422 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -4.9472 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -5.8236 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -4.2697 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -1.8395 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.5170 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 13 1 0 0 0 0 13 12 2 0 0 0 0 12 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 21 2 2 0 0 0 0 2 1 1 0 0 0 0 1 22 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 24 10 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 30 26 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > (296) 296 > (296) C27H29N3O > (296) 411.53866 > (296) 5ht1a > (296) 3m > (296) dual_296 > (296) 16332439 > (296) serotonin reuptake inhibition > (296) 0 > (296) 76.14 > (296) 2006 $$$$ Structure658 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 58 0 0 0 0 0 0 0 0999 V2000 -0.0285 1.3990 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 2.1162 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 1.4743 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 0.1239 0.4522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2874 -0.6689 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -0.5003 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.1954 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -0.3784 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1613 0.3704 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 -0.2182 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3651 -1.4422 1.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 -0.6712 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4219 0.1303 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1437 -1.1570 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3440 1.0258 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6114 -0.5649 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5227 0.3252 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 1.1179 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 3.4489 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 4.1632 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 3.5020 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 2.0670 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3214 1.9826 -2.8674 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -0.7439 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -2.2720 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.5415 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -0.6884 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.4215 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -2.2103 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 0.1072 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -0.6711 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -1.6923 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -1.5544 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -0.4071 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 1.1861 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 -1.4317 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -0.2843 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 1.4237 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 0.2764 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9952 -2.0906 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7394 -1.6184 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 1.6426 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4944 -1.1756 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3372 0.4043 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 3.9709 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 5.2426 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 4.0653 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 1.5091 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -2.8922 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -1.5899 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -0.0728 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -1.3791 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -2.7829 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 27 25 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > (297) 297 > (297) C25H24FN3O > (297) 401.4759632 > (297) 5ht1a > (297) 3n > (297) dual_297 > (297) 16332439 > (297) serotonin reuptake inhibition > (297) 0 > (297) 7.14 > (297) 2006 $$$$ Structure659 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 57 61 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3962 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 2.1395 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.5365 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 0.1431 0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2788 -0.5467 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -0.0023 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -0.4556 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 0.1509 0.7337 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -0.4012 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 0.2533 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 -0.3131 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4006 -1.5605 0.8568 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5717 -0.6798 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4301 0.1409 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2008 -1.3254 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 1.1414 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5870 -0.4872 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 0.5058 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3446 1.3177 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 3.4320 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 4.1692 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 3.5259 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 2.0523 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2473 2.2841 -3.0490 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.5414 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -2.0288 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -2.5210 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -2.9012 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -4.2656 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -4.7576 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -3.8853 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.0119 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 -0.3547 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.6201 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.5325 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -0.2555 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 1.1560 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -1.4776 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -0.2006 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 1.3297 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 0.0528 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0359 -2.2451 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8218 -1.8729 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 1.7734 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4677 -1.1119 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2634 0.6518 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 3.9362 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 5.2484 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 4.1040 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 1.4801 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -0.0650 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.3420 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -1.8395 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.5168 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -4.9471 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 -5.8235 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 -4.2698 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 26 28 2 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > (298) 298 > (298) C26H26FN3O > (298) 415.5025432 > (298) 5ht1a > (298) 3o > (298) dual_298 > (298) 16332439 > (298) serotonin reuptake inhibition > (298) 0 > (298) 7.25 > (298) 2006 $$$$ Structure660 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 58 0 0 0 0 0 0 0 0999 V2000 -0.0285 1.3990 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 2.1162 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 1.4743 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 0.1239 0.4522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2874 -0.6689 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -0.5003 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.1954 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -0.3784 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1613 0.3704 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 -0.2182 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 -1.4427 1.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5661 -0.6724 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4220 0.1302 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1438 -1.1570 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3457 1.0252 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 -0.5651 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 0.3273 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 1.1172 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 3.4489 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 4.1632 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 3.5020 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 2.0670 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -0.7439 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -2.2720 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.5415 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -0.6884 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.4215 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -2.2103 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 0.1072 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -0.6711 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -1.6923 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -1.5544 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -0.4071 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 1.1861 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 -1.4317 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -0.2843 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 1.4237 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 0.2764 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9948 -2.0916 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7397 -1.6183 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 1.6424 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4937 -1.1750 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3261 0.4093 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3248 1.8097 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 3.9709 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 5.2426 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 4.0653 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 1.5091 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -2.8922 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -1.5899 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -0.0728 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -1.3791 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -2.7829 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 14 2 0 0 0 0 14 13 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 22 2 1 0 0 0 0 2 1 2 0 0 0 0 1 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 6 24 1 0 0 0 0 26 24 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > (299) 299 > (299) C25H25N3O > (299) 383.4855 > (299) 5ht1a > (299) 3p > (299) dual_299 > (299) 16332439 > (299) serotonin reuptake inhibition > (299) 0 > (299) 30.21 > (299) 2006 $$$$ Structure261 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 51 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 8.2061 6.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 9.5355 6.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 7.3350 7.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 7.7787 8.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 9.1204 8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 9.9928 7.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 6.3070 6.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 7.1039 9.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 9.5631 9.8960 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7110 11.0212 7.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 8.8057 10.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 10.7233 10.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 10.2028 5.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 10.9966 11.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 17 45 1 0 0 0 0 44 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 47 49 1 0 0 0 0 M END > (29) 29 > (29) C19H24N3O3+ > (29) 342.41216 > (29) 5ht1a > (29) 8b > (29) dual_29 > (29) 11462981 > (29) serotonin reuptake inhibition > (29) 0 > (29) >5000 > (29) 2001 $$$$ Structure234 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 52 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 8.2113 6.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 9.2591 6.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 7.6324 7.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 8.0919 8.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 9.1277 8.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 9.7134 7.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 9.8339 5.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 10.9027 5.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 6.8231 7.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 7.6406 9.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 9.4834 9.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 10.5251 7.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 11.2702 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 11.7115 6.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 10.5418 6.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > (2) 2 > (2) C20H26N2O2 > (2) 326.43264 > (2) 5ht1a > (2) 1b > (2) dual_2 > (2) 11462981 > (2) serotonin reuptake inhibition > (2) 0 > (2) 47.5 > (2) 2001 $$$$ Structure661 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 57 61 0 0 0 0 0 0 0 0999 V2000 -0.0285 1.3990 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 2.1164 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 1.4743 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 0.1239 0.4523 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2874 -0.6688 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -0.5005 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 0.1951 0.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -0.3789 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5772 0.5094 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1645 1.9427 2.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9508 1.1715 3.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9473 0.2400 3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3377 1.5340 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5202 -0.6833 4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5071 1.1598 5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0710 0.2402 5.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0803 -0.6771 5.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 3.4492 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 4.1631 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 3.5017 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 2.0668 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 0.3698 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 -0.2280 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -0.7439 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -2.2103 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -2.2724 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.5419 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -0.6880 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.4212 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 0.1072 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.6709 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.6923 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 -1.5546 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -0.4073 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 1.1857 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 -1.4322 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -0.2849 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8060 2.6676 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3025 1.9706 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 -1.3996 4.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2781 1.8694 5.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5041 0.2327 6.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7494 -1.3912 6.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 3.9712 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 5.2426 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 4.0649 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 1.5090 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 1.4231 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9258 0.2758 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.1340 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5449 -1.2813 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -2.7824 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 -2.8898 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -1.5906 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -0.0722 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -1.3747 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 13 1 0 0 0 0 13 12 2 0 0 0 0 12 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 21 2 2 0 0 0 0 2 1 1 0 0 0 0 1 22 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 24 10 1 0 0 0 0 6 25 1 0 0 0 0 28 25 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > (300) 300 > (300) C26H27N3O > (300) 397.51208 > (300) 5ht1a > (300) 3q > (300) dual_300 > (300) 16332439 > (300) serotonin reuptake inhibition > (300) 0 > (300) 75.77 > (300) 2006 $$$$ Structure662 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 57 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3999 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.1063 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 1.4541 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 0.0884 0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2750 -0.6701 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.5364 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9173 1.5044 4.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 1.3208 3.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0854 2.6689 3.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2931 2.7259 4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1586 0.6777 3.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 3.8935 5.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 3.7752 3.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 4.9244 4.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 4.9805 5.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 3.4605 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 4.1682 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.4965 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 2.0778 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 0.1241 0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -0.2977 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1826 0.6421 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9453 0.7751 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 0.4241 3.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -0.1475 2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 4.1972 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 5.6226 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 5.9994 4.5138 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 0.0365 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.6377 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -1.7053 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -0.5177 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -1.5992 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -0.4089 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 1.2688 4.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4196 -0.3353 3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5586 3.9477 5.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 3.7332 3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0552 5.8848 5.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 3.9881 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 5.2480 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.5261 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -1.3197 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 -0.2422 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1795 0.2364 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1049 1.6228 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 0.5532 4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 0.3049 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -1.2248 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 5.9569 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 5.9413 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 6.0570 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 13 11 2 0 0 0 0 11 10 1 0 0 0 0 10 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 2 2 0 0 0 0 2 1 1 0 0 0 0 1 20 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 7 21 1 0 0 0 0 26 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 9 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > (301) 301 > (301) C23H24FN3O2 > (301) 393.4539632 > (301) 5ht1a > (301) 4a > (301) dual_301 > (301) 16332439 > (301) serotonin reuptake inhibition > (301) 0 > (301) 154.85 > (301) 2006 $$$$ Structure663 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 0.0121 1.3942 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.1186 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 1.4972 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.1100 0.3228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2777 -0.5770 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 -0.5167 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9991 1.2120 4.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 1.1140 3.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 2.4301 3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 2.4337 4.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2204 0.4360 3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 3.5612 5.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3492 3.5488 3.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 4.6578 4.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9298 4.6610 5.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 3.4484 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 4.1709 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 3.5094 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 2.0685 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 0.0888 0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1533 -0.3291 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 0.5639 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 0.6268 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 0.2645 2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -0.2514 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 4.2209 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 5.6451 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 5.7447 4.6733 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.5419 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 0.0013 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -0.4071 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -1.6470 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -1.5898 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -0.3394 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8559 0.9447 4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4633 -0.5662 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 3.5743 5.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 3.5479 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 5.5342 5.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 3.9644 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 5.2503 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 1.5091 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -1.3688 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 -0.2204 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 0.1526 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 1.5677 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 0.3419 4.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 0.1963 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.3345 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 5.9484 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 5.9845 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 6.0887 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 -1.6312 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -0.2013 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 -0.1922 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 13 11 2 0 0 0 0 11 10 1 0 0 0 0 10 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 2 2 0 0 0 0 2 1 1 0 0 0 0 1 20 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 7 21 1 0 0 0 0 26 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 9 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 6 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > (302) 302 > (302) C24H26FN3O2 > (302) 407.4805432 > (302) 5ht1a > (302) 4b > (302) dual_302 > (302) 16332439 > (302) serotonin reuptake inhibition > (302) 0 > (302) 139.9 > (302) 2006 $$$$ Structure664 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -0.0107 1.3953 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 2.1366 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 1.5326 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.1390 0.3136 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2801 -0.5492 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.0034 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -0.4608 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 1.2708 4.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0950 1.1678 3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 2.4720 3.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 2.4793 4.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 0.4995 3.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7387 3.5976 5.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 3.5778 3.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 4.6779 4.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 4.6848 5.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 3.4319 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 4.1713 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 3.5270 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 2.0522 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 0.1445 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -0.2448 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 0.6507 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 0.6817 2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 0.2924 2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 -0.2252 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 4.2551 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 5.6778 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 5.7523 4.7451 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.5419 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -2.0518 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 0.0073 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -0.3569 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -1.6228 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -1.5377 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -0.2603 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8688 1.0087 4.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4882 -0.4926 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6738 3.6135 5.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 3.5740 3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 5.5507 5.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 3.9345 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 5.2504 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 1.4796 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -1.2868 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.1146 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2049 0.2576 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1273 1.6614 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 0.3477 3.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 0.2018 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.3109 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 6.1356 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 5.9908 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 5.9922 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -0.0646 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.3430 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -2.4367 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -2.5391 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -2.2553 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 13 11 2 0 0 0 0 11 10 1 0 0 0 0 10 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 2 2 0 0 0 0 2 1 1 0 0 0 0 1 20 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 7 21 1 0 0 0 0 26 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 9 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (303) 303 > (303) C25H28FN3O2 > (303) 421.5071232 > (303) 5ht1a > (303) 4c > (303) dual_303 > (303) 16332439 > (303) serotonin reuptake inhibition > (303) 0 > (303) 136.45 > (303) 2006 $$$$ Structure665 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 53 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3997 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 2.1071 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.4547 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 0.0892 0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2754 -0.6697 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.5360 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9152 1.5048 4.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0243 1.3212 3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0843 2.6693 3.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2920 2.7256 4.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1565 0.6778 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6313 3.8936 5.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 3.7762 3.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5928 4.9235 4.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7852 4.9802 5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 3.4608 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 4.1650 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 3.4930 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 2.0777 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 0.1246 0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.2975 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1823 0.6423 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 0.7758 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 0.4256 3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.1465 2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 0.0378 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -0.6373 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -1.7049 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.5179 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -1.5987 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -0.4088 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7716 1.2689 4.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 -0.3352 3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5568 3.9485 5.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 3.7351 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 5.7829 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0524 5.8849 5.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 3.9909 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 5.2448 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 4.0484 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 1.5274 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 -1.3194 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 -0.2423 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 0.2364 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 1.6229 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 0.5553 4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 0.3062 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -1.2237 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 13 11 2 0 0 0 0 11 10 1 0 0 0 0 10 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 2 2 0 0 0 0 2 1 1 0 0 0 0 1 20 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 7 21 1 0 0 0 0 26 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 9 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > (304) 304 > (304) C22H23N3O > (304) 345.43752 > (304) 5ht1a > (304) 4d > (304) dual_304 > (304) 16332439 > (304) serotonin reuptake inhibition > (304) 0 > (304) 804.8 > (304) 2006 $$$$ Structure666 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 -0.0105 1.3953 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.1366 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 1.5327 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.1390 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2802 -0.5491 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.0034 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.4605 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0079 1.2706 4.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 1.1677 3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1680 2.4718 3.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.4791 4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2348 0.4995 3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 3.5973 5.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 3.5776 3.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 4.6775 4.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8962 4.6843 5.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 3.4317 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 4.1712 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 3.5271 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.0520 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 0.1447 0.7006 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 -0.2444 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 0.6511 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0007 0.6817 2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 0.2922 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 -0.2253 2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 4.2552 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 5.6779 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 5.7518 4.7431 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.5419 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -2.0518 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -2.5920 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 0.0071 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -0.3565 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -1.6227 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -1.5374 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 -0.2598 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8709 1.0086 4.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 -0.4926 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6762 3.6131 5.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 3.5738 3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1744 5.5502 5.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 3.9342 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 5.2503 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 1.4793 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -1.2865 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -0.1140 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2054 0.2581 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 1.6618 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 0.3473 3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 0.2015 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -1.3110 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 6.1358 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 5.9910 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 5.9921 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -0.0645 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -0.3430 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -2.5391 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -2.2553 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -2.1047 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -2.3885 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 -3.6677 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 13 11 2 0 0 0 0 11 10 1 0 0 0 0 10 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 2 2 0 0 0 0 2 1 1 0 0 0 0 1 20 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 7 21 1 0 0 0 0 26 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 9 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > (305) 305 > (305) C26H30FN3O2 > (305) 435.5337032 > (305) 5ht1a > (305) 4e > (305) dual_305 > (305) 16332439 > (305) serotonin reuptake inhibition > (305) 0 > (305) 362.8 > (305) 2006 $$$$ Structure667 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 55 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3778 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -0.6782 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 0.0268 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 1.4094 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 2.0854 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.4442 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 4.0752 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 2.2114 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -0.6747 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 0.0133 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 1.3236 0.4053 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1062 2.0058 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 1.2312 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5177 2.0771 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7048 1.2703 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9575 2.1036 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4301 3.0725 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6308 3.5974 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8591 2.9841 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8547 2.0943 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9430 3.5151 3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6450 4.4660 3.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8320 4.9840 3.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3219 4.5591 2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1774 4.8974 5.1071 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 2.2715 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9057 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5566 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -1.7581 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 5.1577 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 3.7781 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 3.7711 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 2.5886 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 3.0501 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 -0.6048 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 0.2321 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 1.1110 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 0.9565 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 0.3284 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 2.3518 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 2.9799 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 0.9956 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8266 0.3675 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6201 3.1552 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7917 1.4778 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0211 3.1146 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3734 5.7291 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2428 4.9713 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 2.9054 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 2.7771 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 1.3293 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 21 17 2 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 25 19 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 13 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > (306) 306 > (306) C22H25FN2O2 > (306) 368.4445032 > (306) 5ht1a > (306) 14 > (306) dual_306 > (306) 16854086 > (306) serotonin reuptake inhibition > (306) 0.015 > (306) 6.8 > (306) 2006 $$$$ Structure669 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 58 0 0 0 0 0 0 0 0999 V2000 0.5089 4.5492 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 3.3694 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 2.2209 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 2.2424 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 3.4228 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 4.5777 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 5.7384 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 6.8877 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 3.4918 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 1.0875 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 1.1788 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 2.0806 0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9056 2.1114 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 0.8439 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1087 1.0424 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8639 -0.2314 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 -0.0359 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3019 0.5739 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5438 0.5371 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3351 -0.0539 -0.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0164 -0.3926 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 1.1257 2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3346 1.6315 3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5617 1.5944 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6691 1.0564 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2474 2.1666 4.3710 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 2.4260 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 3.2423 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 5.4488 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 3.3463 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 1.3007 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 7.1009 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 6.6948 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 7.7439 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 3.9467 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 4.0952 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 0.1859 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 1.6098 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 1.6997 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 0.5198 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 0.0859 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 1.2585 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 1.8754 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6983 -0.4475 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5017 -1.0644 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0214 -0.2094 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5850 -0.8735 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2548 1.1560 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4387 1.9942 2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6265 1.0365 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 1.5000 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 3.0039 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 3.5575 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 4.1209 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 2.6302 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 21 17 2 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 25 19 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > (308) 308 > (308) C23H27FN2O2 > (308) 382.4710832 > (308) 5ht1a > (308) 15 > (308) dual_308 > (308) 16854086 > (308) serotonin reuptake inhibition > (308) 0.064 > (308) 2.2 > (308) 2006 $$$$ Structure262 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 65 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 4.3888 -5.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.2386 -6.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0501 5.0263 -4.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1522 5.5019 -5.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2694 5.3489 -6.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 4.7086 -7.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3502 5.8141 -7.0705 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2349 6.3709 -6.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4487 5.6805 -8.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 3.7482 -7.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 5.1428 -3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 5.9953 -4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3235 4.5914 -8.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2470 6.0325 -8.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 29 26 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > (30) 30 > (30) C26H27F3N3O3+ > (30) 486.5060896 > (30) 5ht1a > (30) 8c > (30) dual_30 > (30) 11462981 > (30) serotonin reuptake inhibition > (30) 0 > (30) >5000 > (30) 2001 $$$$ Structure671 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 61 0 0 0 0 0 0 0 0999 V2000 0.4214 3.3375 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 2.0688 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 1.1000 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.3927 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.6627 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 3.6361 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 4.8843 2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 5.8363 2.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 3.0242 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 0.4075 0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 0.7873 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 1.7487 0.9673 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1104 2.0770 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 0.9282 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4241 1.3681 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 0.2159 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7874 0.6491 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7661 1.3701 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8965 1.5521 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6119 0.9792 -1.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3536 0.4424 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7665 1.8548 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8782 2.5097 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9949 2.6888 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0068 2.2191 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8829 2.9806 3.6448 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 2.5470 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 3.6088 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 4.1085 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 4.0967 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 1.8354 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 0.1096 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 6.7889 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 5.9719 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 5.4743 3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 3.5913 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 3.6305 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -0.0978 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 1.2855 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 1.2838 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 0.5453 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 0.1455 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 1.6444 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7361 2.2259 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 -0.0604 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 -0.6419 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2150 0.9569 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8845 -0.0696 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9003 1.7173 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8603 3.2040 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8781 2.3675 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 1.7079 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 2.9785 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 4.4435 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 3.1746 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 4.5427 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5662 4.8650 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 3.2739 -3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 21 17 2 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 25 19 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > (310) 310 > (310) C24H29FN2O2 > (310) 396.4976632 > (310) 5ht1a > (310) 16 > (310) dual_310 > (310) 16854086 > (310) serotonin reuptake inhibition > (310) 0.386 > (310) 9 > (310) 2006 $$$$ Structure673 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 0.3614 1.3383 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.0411 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -0.7146 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.0115 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 1.3685 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 2.0440 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 3.4003 -1.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 4.0309 -2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 2.1678 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -0.7116 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -0.0492 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 1.3097 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0539 1.9720 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 3.3273 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1672 4.1360 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 5.5875 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 6.3840 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5725 7.0256 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8129 7.6473 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1575 7.3942 0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1830 6.6449 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 7.1143 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 7.8127 -2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8233 8.4268 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4306 8.3443 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0179 7.9008 -4.1890 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 1.1713 0.9520 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4449 1.5401 0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5908 1.8547 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 0.3990 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 1.8657 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -0.5921 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -1.7927 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 3.6771 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 3.7852 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 5.1113 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 2.4792 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 3.0495 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -0.6511 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 0.1001 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 1.1665 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 3.8147 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 3.2695 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 3.7095 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 4.1044 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 6.0140 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 5.6191 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9685 7.7039 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 6.3107 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 6.6380 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3058 8.9711 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3852 8.8217 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 0.1157 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 2.3769 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 2.8984 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 1.2487 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3238 -0.2915 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4682 0.8063 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3017 -0.1307 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 21 17 2 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 25 19 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 13 27 1 0 0 0 0 28 27 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > (312) 312 > (312) C25H29FN2O2 > (312) 408.5083632 > (312) 5ht1a > (312) 17 > (312) dual_312 > (312) 16854086 > (312) serotonin reuptake inhibition > (312) 0.0426 > (312) 4.3 > (312) 2006 $$$$ Structure675 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -0.0788 2.3688 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 1.0275 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 0.1795 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 0.6679 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 2.0088 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 2.8604 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 4.1791 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 4.9981 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 2.5770 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 -0.1978 0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.2029 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.6142 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0630 2.0145 0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 3.4073 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 3.5494 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 4.9809 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 5.1209 3.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 4.7970 4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 5.0890 6.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 5.5551 5.9615 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 5.5716 4.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0494 4.3009 4.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 4.1008 5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3610 4.3900 7.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 4.8763 7.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0976 3.6208 5.6225 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 1.1079 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 -0.0624 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8952 0.1414 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 1.6020 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 3.0322 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.6429 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -0.8682 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 6.0254 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 4.6272 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 4.9664 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 2.7158 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 3.5381 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -0.4890 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 0.2088 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 1.6289 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 3.6845 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 4.0623 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 3.3268 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 2.8535 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 5.2035 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 5.6768 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 5.8331 6.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 5.8967 4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4266 4.0751 3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9926 4.2288 7.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 5.0936 8.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 0.8021 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 -1.0168 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 0.1494 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 -0.4300 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5856 0.0339 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6232 2.2688 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0137 1.9912 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 21 17 2 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 25 19 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 13 27 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > (314) 314 > (314) C25H29FN2O2 > (314) 408.5083632 > (314) 5ht1a > (314) 18 > (314) dual_314 > (314) 16854086 > (314) serotonin reuptake inhibition > (314) 0.4 > (314) 13 > (314) 2006 $$$$ Structure677 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3751 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6814 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 0.0205 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.3998 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.0854 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 3.5626 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 4.2233 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 2.1969 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -0.6871 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -0.0052 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 1.3051 0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1228 1.9825 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 1.4917 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 2.2188 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8947 2.4237 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 3.7192 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5843 3.9751 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8820 2.9060 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8642 1.9926 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7628 4.6427 2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4451 5.8012 2.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6881 6.0527 2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2561 5.1507 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 6.6975 3.8371 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -2.0323 -0.0177 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 1.7076 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 4.1822 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 1.9037 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -0.5559 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 3.7289 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 5.1933 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 2.5736 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 3.0360 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -0.6274 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.2129 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 1.0931 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 1.8774 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 1.6808 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3232 0.4205 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 2.0297 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 3.2900 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6924 2.8146 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8438 1.0625 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7972 4.4499 3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2134 6.9643 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2224 5.3561 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3376 1.8967 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 0.6364 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 20 16 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 24 18 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 3 26 1 0 0 0 0 15 27 1 0 0 0 0 27 16 1 0 0 0 0 7 28 2 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > (316) 316 > (316) C21H21F2N3O2 > (316) 385.4071464 > (316) 5ht1a > (316) 19a > (316) dual_316 > (316) 16854086 > (316) serotonin reuptake inhibition > (316) 0.197 > (316) 20.4 > (316) 2006 $$$$ Structure679 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 55 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3751 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6814 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 0.0205 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.3998 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.0854 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 3.5626 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 4.2233 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 2.1969 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -0.6871 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -0.0052 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 1.3051 0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1228 1.9825 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2599 1.2038 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 2.0450 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9749 2.0626 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4516 3.0302 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6568 3.5465 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8836 2.9295 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8715 2.0495 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 3.4781 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6715 4.4257 3.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8628 4.9351 3.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3545 4.5021 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2042 4.8622 5.0981 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -2.0323 -0.0177 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7192 1.2340 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 4.1822 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 2.2469 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 1.9037 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -0.5559 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 3.7289 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 5.1933 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 2.5736 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 3.0360 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -0.6274 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.2129 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 1.0931 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0773 0.9303 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 0.3003 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7174 2.3185 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 2.9485 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6470 3.0946 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8040 1.4352 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0395 3.0843 3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4079 5.6778 3.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2811 4.9045 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 0.9605 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8373 0.3305 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 2.8836 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2166 2.7489 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 1.3045 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 20 16 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 24 18 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 3 26 1 0 0 0 0 15 27 1 0 0 0 0 27 16 1 0 0 0 0 7 28 2 0 0 0 0 13 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > (318) 318 > (318) C22H23F2N3O2 > (318) 399.4337264 > (318) 5ht1a > (318) 22 > (318) dual_318 > (318) 16854086 > (318) serotonin reuptake inhibition > (318) 0.116 > (318) 14.8 > (318) 2006 $$$$ Structure263 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 61 0 0 0 0 0 0 0 0999 V2000 -0.0165 1.3667 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -0.6865 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.0244 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 1.3953 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 2.0821 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 3.5519 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 4.3207 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 5.8215 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 6.5710 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 8.0004 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 6.3702 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 7.1010 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 8.5304 -0.9479 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 8.7311 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 9.2444 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 10.2724 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 8.9347 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6545 9.6418 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8508 10.6577 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8579 10.9758 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 4.1458 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -2.1687 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -2.8827 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -4.2625 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -4.9372 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -4.2342 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -2.8543 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 10.5838 -2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.8944 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5563 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.5058 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 1.9450 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 4.0594 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 4.0689 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 6.0829 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 6.0733 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 8.4158 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 8.1238 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 5.3052 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 6.7671 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 6.6855 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 6.9775 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 9.7962 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 8.3342 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 8.1415 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4309 9.4000 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7804 11.2075 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 11.7727 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.3570 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -4.8166 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -6.0172 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 -4.7664 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -2.3065 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 11.6489 -3.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 11.3997 -4.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 11.7935 -4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 12.5660 -3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 3 23 1 0 0 0 0 28 23 1 0 0 0 0 24 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 17 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 M END > (31) 31 > (31) C26H28N2O2 > (31) 400.51272 > (31) 5ht1a > (31) 9a > (31) dual_31 > (31) 11462981 > (31) serotonin reuptake inhibition > (31) 0 > (31) 3650 > (31) 2001 $$$$ Structure681 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 55 0 0 0 0 0 0 0 0999 V2000 0.5228 4.5525 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 3.3753 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 2.2231 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 2.2390 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 3.4132 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 4.5790 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 5.8387 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 6.9616 2.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 3.4764 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 1.0803 0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 1.1646 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 2.0631 0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9227 2.0888 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 0.8187 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 1.0117 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8613 -0.2456 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 -1.4207 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8108 -2.3332 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0237 -1.7430 1.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4554 -0.4987 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 -1.7524 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0725 -2.9754 -2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8010 -3.8758 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1654 -3.5632 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -3.3007 -3.3728 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 2.4031 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 3.2147 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 1.0738 1.2372 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 5.8623 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 5.4525 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 3.3530 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 6.9427 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 7.7887 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 3.9307 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 4.0781 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 0.1695 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 1.5949 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 1.6823 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 0.4956 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 0.0619 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 1.2267 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 1.8435 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5075 -2.1480 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4790 0.1787 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1411 -1.0546 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 -4.8314 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7283 -4.2720 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 1.4770 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 2.9842 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 3.5298 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 4.0933 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 2.5994 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 20 16 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 24 18 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 2 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > (320) 320 > (320) C22H23F2N3O2 > (320) 399.4337264 > (320) 5ht1a > (320) 27 > (320) dual_320 > (320) 16854086 > (320) serotonin reuptake inhibition > (320) 0.883 > (320) 60.2 > (320) 2006 $$$$ Structure683 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 61 0 0 0 0 0 0 0 0999 V2000 -1.8341 3.2247 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 2.0296 1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 0.8299 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.8114 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 2.0015 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 3.2056 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 4.5139 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.9356 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 3.0802 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 4.3184 0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1400 -0.3678 1.2214 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 4.5111 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 5.5528 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 4.5297 2.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 5.4999 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 5.4727 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 6.8689 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 6.8785 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 8.2747 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 8.2842 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4044 8.6588 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 7.8803 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 8.0593 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7665 8.5335 1.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1136 7.4001 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3543 7.1043 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4994 7.2818 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4128 7.7578 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4585 6.6391 -3.1692 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 5.6118 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 7.0889 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 2.0439 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 -0.0965 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 4.8639 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 5.2529 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.9632 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 3.1912 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 4.1699 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 3.6985 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 5.3743 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 5.1646 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 4.7660 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 7.1316 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 7.5940 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 6.6158 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 6.1535 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 8.5374 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 8.9998 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8297 9.0078 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3596 8.7450 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 7.2609 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4664 7.0463 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3089 7.8917 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 5.1304 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 5.1238 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 7.5546 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 7.1727 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 7.5917 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 10 1 0 0 0 0 10 9 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 2 0 0 0 0 28 23 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 26 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > (322) 322 > (322) C24H27F2N3O2 > (322) 427.4868864 > (322) 5ht1a > (322) 28 > (322) dual_322 > (322) 16854086 > (322) serotonin reuptake inhibition > (322) 0.0241 > (322) 0.4 > (322) 2006 $$$$ Structure685 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 55 58 0 0 0 0 0 0 0 0999 V2000 -1.0767 2.6360 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 1.3353 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 0.2791 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 0.5087 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.8061 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 2.8679 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 4.2845 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 1.9850 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 3.2272 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 4.3659 1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4514 -0.5312 1.3190 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 3.7690 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 4.9027 2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 3.5458 2.8381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 5.6590 0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 5.8738 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 7.3101 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 7.5787 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 8.1454 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 7.2651 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 7.6955 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 8.2258 1.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 6.6755 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0603 6.5194 -2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2317 6.9454 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1966 7.5315 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 5.9492 -3.7971 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 5.7625 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 7.2123 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 7.3175 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 1.1560 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -0.7288 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 4.5943 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 4.9444 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.3088 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 3.2825 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 4.2589 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 2.6412 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 4.2897 3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 5.7051 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 5.1787 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 7.4456 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 8.0037 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 8.4876 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2502 8.5986 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 6.3433 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1781 6.8176 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1127 7.8586 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 5.4493 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 5.1196 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 7.5288 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 7.8539 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 6.6759 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 8.3503 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 7.0010 -3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 10 1 0 0 0 0 10 9 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 2 0 0 0 0 26 21 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > (324) 324 > (324) C23H25F2N3O2 > (324) 413.4603064 > (324) 5ht1a > (324) 29 > (324) dual_324 > (324) 16854086 > (324) serotonin reuptake inhibition > (324) >1 > (324) 88 > (324) 2006 $$$$ Structure687 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 64 0 0 0 0 0 0 0 0999 V2000 -1.0764 2.6360 2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 1.3353 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 0.2791 2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 0.5087 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.8061 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 2.8678 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 4.2844 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 1.9850 0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 3.2272 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 4.3659 1.0033 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4517 -0.5312 1.3195 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 3.7690 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 4.9026 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 3.5458 2.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 5.6590 0.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 5.8739 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 7.3102 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 7.5829 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 9.0192 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 9.2878 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 9.8546 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 8.9742 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 9.4046 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4401 9.9350 0.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6558 8.3845 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 8.2285 -2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0419 8.6545 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 9.2407 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9235 7.6582 -4.0057 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 5.7624 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 7.2122 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 7.3172 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 1.1560 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -0.7287 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 4.5942 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 4.9444 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.3088 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 3.2824 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 4.2589 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 2.6412 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 4.2897 3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 5.7052 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 5.1787 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 7.4455 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 8.0037 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 7.4475 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 6.8893 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 9.1546 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 9.7127 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 10.1967 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 10.3078 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 8.0523 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9883 8.5267 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9232 9.5678 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 5.4492 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 5.1195 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 7.5286 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 7.8538 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 8.3501 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 7.0008 -3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 6.6757 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 10 1 0 0 0 0 10 9 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 2 0 0 0 0 28 23 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 26 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > (326) 326 > (326) C25H29F2N3O2 > (326) 441.5134664 > (326) 5ht1a > (326) 30 > (326) dual_326 > (326) 16854086 > (326) serotonin reuptake inhibition > (326) 0.217 > (326) 12.2 > (326) 2006 $$$$ Structure689 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 11.6808 0.8857 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6546 -0.4808 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -1.0600 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 -0.2745 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5617 1.0933 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6365 1.6736 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6635 3.0176 -2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7977 3.5483 -2.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 1.9814 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 -0.8853 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6226 -0.0738 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 1.1364 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2174 1.9372 0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 3.1680 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 4.3225 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 5.6006 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 6.4952 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 7.5486 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 7.2994 -1.9694 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 6.1380 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 6.4806 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 7.5020 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 8.5421 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 8.5670 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 7.4918 1.9406 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 1.1524 0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9836 0.3468 1.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1309 1.6100 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -1.0003 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5161 1.3397 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4685 -1.0955 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5712 -2.1282 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7037 3.3172 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8609 3.1032 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6934 4.6294 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 2.4859 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 2.7249 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -0.6506 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 0.2662 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 0.7959 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 3.0270 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 3.3998 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 4.4263 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 4.1167 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 7.8651 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 5.7149 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 5.6734 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 9.3368 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 9.3782 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 0.7231 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 0.3991 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 2.4933 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 1.4813 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -1.6551 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -1.4593 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -0.8463 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 20 16 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 24 18 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 13 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > (328) 328 > (328) C24H27FN2O2 > (328) 394.4817832 > (328) 5ht1a > (328) 31 > (328) dual_328 > (328) 16854086 > (328) serotonin reuptake inhibition > (328) >1 > (328) 97.8 > (328) 2006 $$$$ Structure264 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 60 63 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3760 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.6816 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.0390 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4188 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 3.5931 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3983 4.0998 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 5.6220 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 6.1085 2.8291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 7.5265 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 5.8899 3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 6.3360 4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 7.7540 4.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 7.9726 4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 8.2175 6.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 9.2690 6.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 7.6354 7.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 8.0954 8.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 9.1349 8.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 9.7238 7.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -2.1653 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.8859 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -4.2657 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -4.9333 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -4.2230 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -2.8429 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 9.8469 5.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 4.0924 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.9022 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.4812 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.9784 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 3.9410 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 3.6484 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 3.8276 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 6.0733 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 5.8941 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 8.1251 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 7.6608 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 4.8309 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 6.4698 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 5.7374 5.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 6.2017 4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 9.0315 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 7.3926 5.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 6.8232 7.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 7.6416 9.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 9.4910 9.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 10.5383 7.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -2.3657 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -4.8253 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -6.0131 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -4.7492 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -2.2892 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 10.9194 5.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 3.8216 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 11.2892 4.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 11.7257 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 10.5616 6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 27 22 1 0 0 0 0 23 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 17 28 1 0 0 0 0 7 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 M END > (32) 32 > (32) C26H30N2O2 > (32) 402.5286 > (32) 5ht1a > (32) 9b > (32) dual_32 > (32) 11462981 > (32) serotonin reuptake inhibition > (32) 0 > (32) 850 > (32) 2001 $$$$ Structure691 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 0.2916 1.3020 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.0071 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.5022 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.2696 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 1.5667 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 2.0822 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 3.4756 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 2.2922 1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 3.4459 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 4.2879 0.6934 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -0.2363 2.4448 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 1.8479 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 2.9762 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 1.0949 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 5.5337 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 6.2268 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 7.4023 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 8.2020 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 9.3775 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 10.1652 -2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 10.0241 -3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 11.2255 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 11.6621 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 10.9113 -3.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 11.8123 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 12.8177 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 13.2482 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 12.6808 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 13.3879 1.3715 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 6.4093 0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2218 5.9936 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 7.1752 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6535 6.9704 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -0.5949 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -1.5049 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 3.4219 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 3.9599 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 4.0316 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 3.1379 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 4.5199 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 0.1946 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 1.4533 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 5.5332 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 6.5972 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 8.0473 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 7.0252 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 7.5571 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 8.5792 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 10.0225 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 9.0003 -3.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 9.3154 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 10.9976 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 11.4795 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 14.0368 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 13.0229 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 6.9052 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 6.2162 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 5.0703 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 8.1753 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 7.4132 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 7.4487 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 5.9036 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 10 1 0 0 0 0 10 9 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 2 0 0 0 0 28 23 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 26 29 1 0 0 0 0 15 30 1 0 0 0 0 31 30 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > (330) 330 > (330) C26H29F2N3O2 > (330) 453.5241664 > (330) 5ht1a > (330) 32 > (330) dual_330 > (330) 16854086 > (330) serotonin reuptake inhibition > (330) 0.0824 > (330) 3.3 > (330) 2006 $$$$ Structure693 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 -0.6782 1.8051 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 0.4382 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -0.3961 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 0.1209 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 1.4868 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 2.3277 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 3.8081 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 1.9516 0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 3.2466 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 4.2266 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4924 -0.7029 0.9459 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 2.7006 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 3.8917 -0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 2.1970 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 5.5884 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 6.5323 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 6.5608 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 7.6007 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 7.6292 3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 8.6534 4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 9.9276 4.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 8.4491 4.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 9.6768 4.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 10.5545 5.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 7.3603 4.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 7.4979 4.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 8.7124 4.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 9.7931 5.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 6.4476 4.1104 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 6.0194 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 5.7255 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 7.0989 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 7.5119 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 0.0347 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -1.4548 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 4.0370 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 4.3545 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 3.5675 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 3.2129 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 4.1936 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 1.2466 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 2.7850 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 7.5288 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 6.2158 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 5.5779 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 6.8232 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 8.5836 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 7.3383 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 6.6463 4.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 7.8916 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 10.3893 4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 11.4793 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 6.4160 3.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1733 8.8085 4.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 10.7318 5.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 5.6919 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 4.8885 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 5.6616 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 7.0662 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 7.6507 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 7.9364 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 8.1171 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 10 1 0 0 0 0 10 9 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 2 0 0 0 0 28 23 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 26 29 1 0 0 0 0 15 30 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > (332) 332 > (332) C26H29F2N3O2 > (332) 453.5241664 > (332) 5ht1a > (332) 33 > (332) dual_332 > (332) 16854086 > (332) serotonin reuptake inhibition > (332) 0.3 > (332) 10.4 > (332) 2006 $$$$ Structure697 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9953 3.4151 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 4.4502 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4111 5.3175 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 5.1899 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 4.1990 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 3.2862 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 2.3054 3.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 1.4518 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 1.5226 3.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 2.5050 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5902 0.3652 4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 5.6590 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 4.5855 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 5.6512 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 5.9392 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 5.4887 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 7.6050 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 7.3667 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 5.6709 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 7.1482 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 7.3274 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 7.9849 4.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 6.9941 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 7.6870 4.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 6.3925 4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 5.3933 4.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 5.6976 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 4.0860 5.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 6.0814 4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5907 4.7718 4.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6605 3.7519 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 2.6359 5.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6005 4.0937 1.8980 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 6.1115 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4608 5.8873 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 0.8046 3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 2.5752 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 0.7216 5.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 -0.5117 4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5883 0.0997 4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 6.6068 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 5.5355 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 6.4118 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 4.6715 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.0772 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 4.4357 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 7.0364 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 8.6669 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 7.6777 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 7.9464 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 5.3511 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 5.0719 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 7.7440 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 6.6627 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 8.3608 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 8.9963 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 8.4637 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 4.9249 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 3.4314 5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6136 4.5608 4.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5257 4.7212 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (336) 336 > (336) C26H28FN3O3 > (336) 449.5172232 > (336) 5ht1a > (336) 23 > (336) dual_336 > (336) 17129726 > (336) serotonin reuptake inhibition > (336) 0 > (336) 20 > (336) 2007 $$$$ Structure699 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9982 3.4103 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 4.4457 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 5.3177 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 5.1842 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 4.1921 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3900 3.2812 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 2.3002 3.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0264 1.4473 3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 1.5189 3.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.5008 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 0.3605 4.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 5.6562 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 4.5823 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 5.6500 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 5.9386 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 5.4896 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 7.6048 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 7.3660 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 5.6724 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 7.1495 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 7.3293 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 7.9893 4.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 6.9975 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 7.6928 4.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 6.3987 4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 5.3985 4.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 5.7014 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 4.0916 5.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 6.0889 4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 4.7797 4.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 3.7589 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 2.6433 5.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9828 4.0525 1.9597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 6.1129 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 5.8788 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 0.8018 3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 2.5713 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 0.7172 5.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 -0.5159 4.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5900 0.0943 4.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 6.6037 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 5.5322 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 6.4109 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 4.6706 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 6.0786 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 4.4366 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 7.0356 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 8.6667 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 7.6759 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 7.9463 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 5.3536 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 5.0727 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 7.7459 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 6.6640 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 8.3625 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 9.0004 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 8.4702 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 4.9279 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 3.4364 5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6108 4.5698 4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 4.7290 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (338) 338 > (338) C26H28ClN3O3 > (338) 465.97182 > (338) 5ht1a > (338) 24 > (338) dual_338 > (338) 17129726 > (338) serotonin reuptake inhibition > (338) 0 > (338) 39.8 > (338) 2007 $$$$ Structure265 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 73 77 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3760 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.6816 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.0390 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4188 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 3.5931 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3764 4.1292 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 5.6543 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 6.1691 -1.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 7.5963 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 5.9340 -2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 6.4113 -3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 7.8386 -3.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 8.0736 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 8.3290 -3.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 9.3687 -4.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 7.7854 -3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4743 8.2720 -4.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 9.2996 -5.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 9.8503 -5.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -2.1653 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.8859 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -4.2657 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -4.9333 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -4.2230 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -2.8429 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 9.9089 -4.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 4.0521 -0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 4.0876 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 4.9954 4.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 4.7468 3.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 4.2931 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 4.3305 2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 4.7841 3.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 5.4900 5.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 4.3974 6.3422 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 6.2867 5.6821 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 6.2451 5.7040 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.9022 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.4812 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.9784 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 3.7080 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.8458 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 6.0755 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 5.9377 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 8.1669 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 7.7430 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 4.8688 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 6.4857 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 5.8407 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 6.2646 -4.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 9.1388 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 7.5219 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4658 6.9825 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4474 7.8482 -4.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 9.6766 -5.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 10.6557 -6.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -2.3657 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -4.8253 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -6.0131 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -4.7492 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -2.2892 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 10.9715 -5.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 3.7706 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 4.9118 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 4.0995 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 4.1654 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 4.9784 3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 11.3104 -6.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 11.7994 -5.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 10.6152 -6.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 27 22 1 0 0 0 0 23 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 17 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 33 30 1 0 0 0 0 30 34 2 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 65 71 1 0 0 0 0 65 72 1 0 0 0 0 65 73 1 0 0 0 0 M END > (33) 33 > (33) C33H33F3N2O2 > (33) 546.6225296 > (33) 5ht1a > (33) 9c > (33) dual_33 > (33) 11462981 > (33) serotonin reuptake inhibition > (33) 0 > (33) >5000 > (33) 2001 $$$$ Structure701 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9951 3.4161 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 4.4516 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 5.3189 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 5.1905 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 4.1983 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 3.2873 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 2.3068 3.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 1.4537 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.5248 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 2.5065 2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 0.3676 4.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 5.6600 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 4.5866 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 5.6519 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.9397 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 5.4889 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 7.6054 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 7.3672 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 5.6710 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 7.1483 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 7.3274 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 7.9844 4.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 6.9938 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 7.6862 4.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 6.3916 4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 5.3926 4.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 5.6972 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 4.0852 5.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2203 6.0801 4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5909 4.7705 4.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 3.7508 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 2.6347 5.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 4.1136 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 6.1128 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 6.0625 0.3187 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 0.8075 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 2.5765 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 0.7248 5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.5091 4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 0.1014 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 6.6079 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 5.5365 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 6.4124 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 4.6720 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 6.0773 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 4.4359 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 7.0369 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 8.6673 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 7.6784 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 7.9468 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 5.3509 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 5.0721 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 7.7439 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 6.6628 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 8.3608 4.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 8.9959 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 8.4627 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 4.9246 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 3.4307 5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6138 4.5593 4.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 4.7199 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (340) 340 > (340) C26H28FN3O3 > (340) 449.5172232 > (340) 5ht1a > (340) 25 > (340) dual_340 > (340) 17129726 > (340) serotonin reuptake inhibition > (340) 0 > (340) 0.794 > (340) 2007 $$$$ Structure703 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9981 3.4109 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 4.4464 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 5.3184 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 5.1844 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 4.1917 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 3.2818 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 2.3009 3.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.4484 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 1.5201 3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.5016 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.3618 4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 5.6567 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 4.5829 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 5.6504 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 5.9389 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 5.4897 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 7.6051 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 7.3663 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 5.6725 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 7.1496 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 7.3293 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 7.9890 4.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 6.9974 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 7.6924 4.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 6.3983 4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 5.3982 4.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 5.7013 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 4.0913 5.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 6.0883 4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 4.7791 4.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 3.7584 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0617 2.6427 5.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 4.1044 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 6.1137 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 6.3004 0.1543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 0.8034 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.5724 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 0.7188 5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 -0.5145 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 0.0952 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 6.6043 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 5.5328 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 6.4112 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 4.6709 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 6.0787 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 4.4368 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 7.0359 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 8.6670 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 7.6763 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 7.9465 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 5.3536 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 5.0729 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 7.7460 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.6641 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 8.3626 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 9.0002 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2131 8.4697 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 4.9279 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 3.4361 5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 4.5691 4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 4.7284 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (342) 342 > (342) C26H28ClN3O3 > (342) 465.97182 > (342) 5ht1a > (342) 26 > (342) dual_342 > (342) 17129726 > (342) serotonin reuptake inhibition > (342) 0 > (342) 1.58 > (342) 2007 $$$$ Structure705 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 5.9780 3.4593 2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 4.4929 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 5.3675 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 5.2498 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 4.2432 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 3.3326 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8226 2.3517 3.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.4965 3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 1.5650 3.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.5465 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 0.4106 4.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 5.6874 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 4.6172 1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 5.6671 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 5.9499 1.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 5.4879 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 7.6121 3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 7.3782 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 5.6654 2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 7.1433 3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 7.3182 4.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 7.9559 4.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 6.9729 4.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 7.6469 4.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 6.3491 4.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 5.3577 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 5.6731 4.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 4.0468 5.2336 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2550 6.0270 4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 4.7145 4.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6766 3.7022 4.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 2.5829 5.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3171 4.1598 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 6.1581 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 6.1789 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 0.8458 3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 2.6142 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6196 0.7668 5.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9239 -0.4674 4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 0.1471 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 6.6378 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 5.5677 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 6.4252 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 4.6847 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 6.0716 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 4.4346 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 7.0484 3.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 8.6745 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 7.6977 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 7.9530 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 5.3370 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 5.0711 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 7.7341 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 6.6580 5.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 8.3528 4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 8.9699 4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 8.4175 4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 4.9064 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 3.3973 5.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6362 4.4951 4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 4.6645 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3757 6.9160 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 35 62 3 0 0 0 0 M END > (344) 344 > (344) C27H28N4O3 > (344) 456.53622 > (344) 5ht1a > (344) 27 > (344) dual_344 > (344) 17129726 > (344) serotonin reuptake inhibition > (344) 0 > (344) 20 > (344) 2007 $$$$ Structure707 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 1.5815 3.6648 -5.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 4.4724 -4.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 5.1305 -4.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 5.0023 -6.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 4.2276 -7.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 3.5399 -6.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 2.7727 -7.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 2.1280 -6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 2.2086 -5.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.9708 -4.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 1.2773 -7.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 5.6674 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 4.6025 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 5.6548 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 5.9495 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 5.4954 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 7.6254 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 7.3793 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 5.6852 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 7.1652 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 7.3523 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 8.0022 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 7.0154 3.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 7.7011 5.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 6.4072 6.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 5.4119 5.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 5.7196 3.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 4.1052 5.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 6.0928 7.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 4.7794 7.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 3.7660 6.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 2.6505 7.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 4.1419 -8.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.9071 -4.1490 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 1.6660 -4.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 3.0441 -3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 0.2633 -7.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 1.2556 -7.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 1.6979 -8.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 6.6198 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 5.5363 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 6.4100 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 4.6720 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 6.0777 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 4.4405 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 7.0630 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 8.6890 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 7.6927 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 7.9528 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 5.3627 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 5.0923 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 7.7549 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 6.6934 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 8.3881 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 9.0132 4.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 8.4746 6.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 4.9499 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 3.4546 4.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 4.5677 8.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 4.7219 7.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 5.5265 -6.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 33 1 0 0 0 0 3 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 4 61 1 0 0 0 0 M END > (346) 346 > (346) C26H28FN3O3 > (346) 449.5172232 > (346) 5ht1a > (346) 28 > (346) dual_346 > (346) 17129726 > (346) serotonin reuptake inhibition > (346) 0 > (346) 50.1 > (346) 2007 $$$$ Structure709 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9989 3.4081 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 4.4437 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 5.3154 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 5.1808 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 4.1891 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 3.2790 2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 2.2978 3.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 1.4451 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 1.5166 3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 2.4989 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 0.3585 4.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 5.6548 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 4.5808 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 5.6492 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 5.9380 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 5.4895 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 7.6044 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 7.3654 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 5.6726 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 7.1497 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 7.3296 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 8.0071 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 6.9984 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 7.7115 4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 6.4006 4.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 5.3827 4.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 5.6841 4.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 4.0582 5.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2156 6.0926 4.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 4.8274 4.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 3.7543 4.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 2.6230 4.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 4.6992 4.9114 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 6.1109 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 5.8750 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 4.1021 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.7992 3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 2.5696 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6511 0.7154 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 -0.5179 4.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 0.0922 4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 6.6022 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 5.5306 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 6.4102 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 4.6699 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 6.0788 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 4.4366 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 7.0350 3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 8.6663 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 7.6749 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 7.9459 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 5.3542 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 5.0727 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 7.7463 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 6.6642 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 8.3628 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 9.0308 4.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 8.5026 4.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 3.3715 5.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6222 4.5962 4.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5587 4.8694 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (348) 348 > (348) C26H28FN3O3 > (348) 449.5172232 > (348) 5ht1a > (348) 29 > (348) dual_348 > (348) 17129726 > (348) serotonin reuptake inhibition > (348) 0 > (348) 2.51 > (348) 2007 $$$$ Structure266 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 54 0 0 0 0 0 0 0 0999 V2000 -0.0165 1.3670 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6854 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 0.0190 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 1.3902 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.0811 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.5496 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 4.3156 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 5.8171 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 6.5637 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 7.9937 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 6.3609 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 7.0887 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 8.5187 -0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 8.7215 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 9.2301 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 10.2574 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 8.9185 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 9.6230 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 10.6382 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 10.9581 -1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.0420 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 10.5706 -2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -2.6785 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 4.1460 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 11.6348 -3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.8952 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -0.5558 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.5148 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 1.9363 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 4.0533 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 4.0622 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 6.0794 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 6.0704 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 8.4102 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 8.1187 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 5.2954 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 6.7589 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 6.6722 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 6.9638 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 9.7870 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 8.3236 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 8.1259 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 9.3797 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8019 11.1859 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 11.7544 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -2.3755 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -2.3851 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -3.7604 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 12.5516 -3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 11.3834 -4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 11.7810 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 7 25 2 0 0 0 0 23 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > (34) 34 > (34) C21H26N2O3 > (34) 354.44274 > (34) 5ht1a > (34) 10a > (34) dual_34 > (34) 11462981 > (34) serotonin reuptake inhibition > (34) 0 > (34) 1750 > (34) 2001 $$$$ Structure711 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9989 3.4081 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 4.4437 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 5.3154 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 5.1808 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 4.1891 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 3.2790 2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 2.2978 3.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 1.4451 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 1.5166 3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 2.4989 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 0.3585 4.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 5.6548 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 4.5808 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 5.6492 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 5.9380 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 5.4895 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 7.6044 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 7.3654 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 5.6726 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 7.1497 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 7.3296 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 7.9321 4.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 6.9984 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 7.6337 4.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 6.3985 4.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 5.4591 5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 5.7621 5.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 4.2110 5.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 6.0878 4.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 4.7195 4.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 3.8256 5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 2.7645 5.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 9.1400 3.7845 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 6.1109 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 5.8750 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 4.1021 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.7992 3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 2.5696 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6511 0.7154 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 -0.5179 4.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 0.0922 4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 6.6022 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 5.5306 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 6.4102 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 4.6699 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 6.0788 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 4.4366 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 7.0350 3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 8.6663 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 7.6749 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 7.9459 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 5.3542 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 5.0727 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 7.7463 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 6.6642 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 8.3628 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 8.3639 3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 5.0349 5.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 3.6338 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5973 4.5543 4.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 4.4869 3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 22 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (350) 350 > (350) C26H28FN3O3 > (350) 449.5172232 > (350) 5ht1a > (350) 30 > (350) dual_350 > (350) 17129726 > (350) serotonin reuptake inhibition > (350) 0 > (350) 0.501 > (350) 2007 $$$$ Structure713 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 61 65 0 0 0 0 0 0 0 0999 V2000 5.9989 3.4081 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 4.4437 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 5.3154 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 5.1808 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 4.1891 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 3.2790 2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 2.2978 3.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 1.4451 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 1.5166 3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 2.4989 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 0.3585 4.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 5.6548 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 4.5808 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 5.6492 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 5.9380 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 5.4895 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 7.6044 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 7.3654 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 5.6726 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 7.1497 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 7.3296 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 7.9907 4.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 6.9984 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 7.6940 4.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 6.3979 4.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 5.3990 4.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 5.7027 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 4.0917 5.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2147 6.0872 4.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5862 4.7778 4.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 3.7578 4.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 2.6416 5.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 8.6661 4.2823 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 6.1109 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 5.8750 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 4.1021 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.7992 3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 2.5696 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6511 0.7154 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 -0.5179 4.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 0.0922 4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 6.6022 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 5.5306 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 6.4102 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 4.6699 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 6.0788 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 4.4366 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 7.0350 3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 8.6663 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 7.6749 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 7.9459 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 5.3542 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 5.0727 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 7.7463 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 6.6642 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 8.3628 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 9.0017 4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.9293 5.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 3.4369 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6089 4.5670 4.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5215 4.7272 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 24 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > (352) 352 > (352) C26H28FN3O3 > (352) 449.5172232 > (352) 5ht1a > (352) 31 > (352) dual_352 > (352) 17129726 > (352) serotonin reuptake inhibition > (352) 0 > (352) 5.01 > (352) 2007 $$$$ Structure715 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 5.9951 3.4161 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 4.4516 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 5.3189 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 5.1905 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 4.1983 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 3.2873 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 2.3068 3.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 1.4537 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.5248 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 2.5065 2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 0.3676 4.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 5.6600 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 4.5866 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 5.6519 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.9397 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 5.4889 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 7.6054 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 7.3672 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 5.6710 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 7.1483 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 7.3274 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 5.7765 4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 6.9938 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 5.3687 5.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 6.2042 4.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 7.6545 4.4871 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2292 8.0488 4.3038 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4371 7.9769 3.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 5.7960 4.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9010 5.9511 3.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 7.2417 2.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0964 7.6421 1.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 9.1716 5.1000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 6.0625 0.3187 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 6.1128 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 4.1136 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 0.8075 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 2.5765 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 0.7248 5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.5091 4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 0.1014 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 6.6079 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 5.5365 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 6.4124 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 4.6720 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 6.0773 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 4.4359 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 7.0369 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 8.6673 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 7.6784 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 7.9468 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 5.3509 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 5.0721 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 7.7439 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 6.6628 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 8.3608 4.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 5.0477 5.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 4.3465 5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 8.2678 5.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 8.3386 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 8.7522 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 5.1191 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9847 5.9512 3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 33 1 0 0 0 0 4 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (354) 354 > (354) C26H29F2N3O3 > (354) 469.5235664 > (354) 5ht1a > (354) 32 > (354) dual_354 > (354) 17129726 > (354) serotonin reuptake inhibition > (354) 0 > (354) 1.58 > (354) 2007 $$$$ Structure717 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 5.9981 3.4109 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 4.4464 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 5.3184 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 5.1844 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 4.1917 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 3.2818 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 2.3009 3.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.4484 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 1.5201 3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.5016 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.3618 4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 5.6567 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 4.5829 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 5.6504 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 5.9389 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 5.4897 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 7.6051 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 7.3663 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 5.6725 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 7.1496 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 7.3293 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 5.7805 4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 6.9974 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 5.3743 5.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 6.2110 4.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 7.6610 4.4871 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2224 8.0536 4.3038 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4304 7.9842 3.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 5.8042 4.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8966 5.9601 3.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 7.2501 2.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0901 7.6513 1.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 9.1762 5.1000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 6.3004 0.1543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 6.1137 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 4.1044 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 0.8034 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.5724 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 0.7188 5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 -0.5145 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 0.0952 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 6.6043 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 5.5328 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 6.4112 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 4.6709 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 6.0787 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 4.4368 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 7.0359 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 8.6670 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 7.6763 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 7.9465 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 5.3536 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 5.0729 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 7.7460 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.6641 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 8.3626 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 5.0509 5.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 4.3524 5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 8.2747 5.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 8.3432 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 8.7592 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6075 5.1277 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9803 5.9614 3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 33 1 0 0 0 0 4 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (356) 356 > (356) C26H29ClFN3O3 > (356) 485.9781632 > (356) 5ht1a > (356) 33 > (356) dual_356 > (356) 17129726 > (356) serotonin reuptake inhibition > (356) 0 > (356) 2.51 > (356) 2007 $$$$ Structure719 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 5.9951 3.4161 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 4.4516 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 5.3189 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 5.1905 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 4.1983 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 3.2873 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 2.3068 3.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 1.4537 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.5248 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 2.5065 2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 0.3676 4.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 5.6600 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 4.5866 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 5.6519 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.9397 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 5.4889 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 7.6054 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 7.3672 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 5.6710 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 7.1483 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 7.3274 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 5.7741 4.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 6.9938 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 5.3678 5.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 6.2042 4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 7.6543 4.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2295 8.0485 4.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 7.9775 3.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 5.7971 4.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9022 5.9524 3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 7.2429 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0969 7.6439 1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 6.0625 0.3187 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 4.8616 5.3087 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 6.1128 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 4.1136 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 0.8075 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 2.5765 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 0.7248 5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.5091 4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 0.1014 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 6.6079 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 5.5365 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 6.4124 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 4.6720 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 6.0773 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 4.4359 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 7.0369 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 8.6673 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 7.6784 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 7.9468 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 5.3509 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 5.0721 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 7.7439 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 6.6628 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 8.3608 4.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 4.3460 5.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 8.2718 5.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 8.9234 4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 8.3384 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 8.7530 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 5.1203 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9859 5.9531 3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 4 33 1 0 0 0 0 22 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (358) 358 > (358) C26H29F2N3O3 > (358) 469.5235664 > (358) 5ht1a > (358) 34 > (358) dual_358 > (358) 17129726 > (358) serotonin reuptake inhibition > (358) 0 > (358) 0.398 > (358) 2007 $$$$ Structure267 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 56 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3772 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6801 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 0.0333 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.4145 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 3.5927 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 4.0994 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 5.6220 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 6.1085 2.8275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 7.5274 2.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 5.8868 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 6.3330 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 7.7519 4.7991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 7.9736 4.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 8.2154 6.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 9.2650 6.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 7.6353 7.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 8.0953 8.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 9.1328 8.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 9.7198 7.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -2.0389 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 9.8410 5.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -2.6678 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 10.9116 5.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9040 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5572 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -0.4907 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9703 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 3.6500 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 3.8251 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 6.0714 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 5.8963 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 8.1242 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 7.6639 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 4.8273 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 6.4650 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 5.7362 5.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 6.1965 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 9.0331 4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 7.3954 5.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 6.8246 7.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 7.6430 9.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 9.4889 9.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 10.5328 7.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -3.7505 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -2.3618 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -2.3708 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 11.7193 6.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 10.5522 6.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 11.2799 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 4.0894 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 3.9428 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 3.8167 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 52 54 1 0 0 0 0 M END > (35) 35 > (35) C21H28N2O3 > (35) 356.45862 > (35) 5ht1a > (35) 10b > (35) dual_35 > (35) 11462981 > (35) serotonin reuptake inhibition > (35) 0 > (35) 325 > (35) 2001 $$$$ Structure721 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 5.9981 3.4109 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 4.4464 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 5.3184 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 5.1844 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 4.1917 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 3.2818 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 2.3009 3.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.4484 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 1.5201 3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.5016 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.3618 4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 5.6567 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 4.5829 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 5.6504 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 5.9389 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 5.4897 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 7.6051 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 7.3663 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 5.6725 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 7.1496 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 7.3293 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 5.7782 4.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 6.9974 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 5.3734 5.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 6.2110 4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 7.6608 4.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2227 8.0533 4.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 7.9848 3.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 5.8054 4.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 5.9614 3.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 7.2514 2.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0906 7.6531 1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 6.3004 0.1543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 4.8646 5.3087 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 6.1137 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 4.1044 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 0.8034 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.5724 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 0.7188 5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 -0.5145 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 0.0952 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 6.6043 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 5.5328 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 6.4112 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 4.6709 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 6.0787 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 4.4368 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 7.0359 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 8.6670 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 7.6763 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 7.9465 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 5.3536 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 5.0729 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 7.7460 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.6641 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 8.3626 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 4.3519 5.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 8.2787 5.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 8.9279 4.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 8.3430 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 8.7600 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 5.1289 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9815 5.9633 3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 4 33 1 0 0 0 0 22 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (360) 360 > (360) C26H29ClFN3O3 > (360) 485.9781632 > (360) 5ht1a > (360) 35 > (360) dual_360 > (360) 17129726 > (360) serotonin reuptake inhibition > (360) 0 > (360) 2.51 > (360) 2007 $$$$ Structure723 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 5.9951 3.4161 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 4.4516 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 5.3189 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 5.1905 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 4.1983 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 3.2873 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 2.3068 3.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 1.4537 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.5248 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 2.5065 2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 0.3676 4.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 5.6600 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 4.5866 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 5.6519 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 5.9397 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 5.4889 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 7.6054 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 7.3672 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 5.6710 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 7.1483 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 7.3274 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 5.7764 4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 6.9938 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 5.3685 5.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 6.2051 4.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 7.6553 4.4873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2290 8.0489 4.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 7.9786 3.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 5.7972 4.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 5.9542 3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 7.2448 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 7.6470 1.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 6.0625 0.3187 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 4.0898 5.3845 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 6.1128 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 4.1136 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 0.8075 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 2.5765 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 0.7248 5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.5091 4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 0.1014 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 6.6079 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 5.5365 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 6.4124 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 4.6720 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 6.0773 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 4.4359 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 7.0369 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 8.6673 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 7.6784 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 7.9468 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 5.3509 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 5.0721 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 7.7439 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 6.6628 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 8.3608 4.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 5.0476 5.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 8.2728 5.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 8.9238 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 8.3384 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 8.7538 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 5.1225 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 5.9554 3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 4 33 1 0 0 0 0 24 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (362) 362 > (362) C26H29F2N3O3 > (362) 469.5235664 > (362) 5ht1a > (362) 36 > (362) dual_362 > (362) 17129726 > (362) serotonin reuptake inhibition > (362) 0 > (362) 3.98 > (362) 2007 $$$$ Structure725 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 5.9981 3.4109 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 4.4464 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 5.3184 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 5.1844 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 4.1917 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 3.2818 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 2.3009 3.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.4484 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 1.5201 3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.5016 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.3618 4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 5.6567 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 4.5829 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 5.6504 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 5.9389 1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 5.4897 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 7.6051 3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 7.3663 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 5.6725 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 7.1496 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 7.3293 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 5.7805 4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 6.9974 4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 5.3742 5.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 6.2119 4.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 7.6618 4.4873 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2222 8.0537 4.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4308 7.9859 3.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 5.8054 4.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8992 5.9632 3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 7.2533 2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0917 7.6562 1.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 6.3004 0.1543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 4.0958 5.3846 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 6.1137 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 4.1044 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 0.8034 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.5724 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 0.7188 5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 -0.5145 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 0.0952 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 6.6043 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 5.5328 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 6.4112 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 4.6709 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 6.0787 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 4.4368 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 7.0359 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 8.6670 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 7.6763 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 7.9465 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 5.3536 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 5.0729 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 7.7460 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.6641 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 8.3626 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 5.0508 5.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 8.2797 5.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 8.9284 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 8.3431 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 8.7608 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6110 5.1311 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9829 5.9656 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 2 1 2 0 0 0 0 13 2 1 0 0 0 0 1 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 9 10 2 0 0 0 0 18 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 4 33 1 0 0 0 0 24 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (364) 364 > (364) C26H29ClFN3O3 > (364) 485.9781632 > (364) 5ht1a > (364) 37 > (364) dual_364 > (364) 17129726 > (364) serotonin reuptake inhibition > (364) 0 > (364) 10 > (364) 2007 $$$$ Structure268 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 67 70 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3772 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6801 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 0.0333 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.4145 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 3.5927 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3815 4.1257 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 5.6508 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 6.1625 -1.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 7.5894 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 5.9271 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 6.4013 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 7.8281 -3.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 8.0636 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 8.3157 -3.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 9.3554 -4.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 7.7694 -3.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4897 8.2531 -4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 9.2807 -5.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 9.8341 -5.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -2.0389 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 9.8983 -4.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -2.6678 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 10.9606 -5.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9040 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.5572 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -0.4907 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9703 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 3.7027 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 3.8420 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 6.0739 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 5.9345 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 8.1618 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 7.7364 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 4.8622 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 6.4806 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 5.8289 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 6.2543 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 9.1285 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 7.5100 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 6.9665 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 7.8271 -4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2353 9.6554 -5.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 10.6395 -6.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -2.3708 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -3.7505 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -2.3618 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 11.7872 -5.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 10.6031 -6.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 11.3018 -6.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 4.0542 -0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 4.0879 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 4.9967 4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 4.7505 3.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 4.2963 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 4.3282 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 4.7824 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 5.4918 5.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 4.3994 6.3412 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 6.2860 5.6807 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 6.2497 5.7021 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 3.7725 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 4.9179 3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 4.1047 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 4.1608 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 4.9747 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 56 53 1 0 0 0 0 53 57 2 0 0 0 0 54 55 1 0 0 0 0 54 58 2 0 0 0 0 55 56 2 0 0 0 0 57 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 52 63 1 0 0 0 0 55 64 1 0 0 0 0 56 65 1 0 0 0 0 57 66 1 0 0 0 0 58 67 1 0 0 0 0 M END > (36) 36 > (36) C28H31F3N2O3 > (36) 500.5525496 > (36) 5ht1a > (36) 10c > (36) dual_36 > (36) 11462981 > (36) serotonin reuptake inhibition > (36) 0 > (36) 1000 > (36) 2001 $$$$ Structure269 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 53 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3719 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -0.6881 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 0.0348 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.4106 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 2.0890 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 3.5643 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 4.3385 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 5.8381 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 6.5928 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 8.0213 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 6.3947 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 7.1311 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 8.5596 -0.9488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 8.7577 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 9.2787 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 10.3072 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 8.9734 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 9.6855 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8122 10.7019 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 11.0156 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -2.0362 -0.0203 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6502 10.6142 -2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 11.6802 -3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 4.1516 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -2.6283 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -2.6620 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 1.8985 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5573 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -0.4885 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 1.9671 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 4.0799 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 4.0888 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 6.0967 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 6.0878 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 8.4340 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 8.1428 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 5.3303 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 6.7889 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 6.7184 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 7.0096 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 9.8221 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 8.3635 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 8.1798 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 9.4471 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 11.2556 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 11.8129 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 12.5982 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 11.4344 -4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 11.8209 -4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -3.5946 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 7 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > (37) 37 > (37) C20H24N3O4+ > (37) 370.42226 > (37) 5ht1a > (37) 11a > (37) dual_37 > (37) 11462981 > (37) serotonin reuptake inhibition > (37) 0 > (37) 50 > (37) 2001 $$$$ Structure270 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 55 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3726 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -0.6850 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 0.0492 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 1.4254 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0866 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 3.5932 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3907 4.1009 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 5.6225 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 6.1100 2.8292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 7.5265 2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 5.8971 3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 6.3439 4.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 7.7604 4.8013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 7.9733 4.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 8.2248 6.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 9.2799 6.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 7.6400 7.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 8.1009 8.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 9.1439 8.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 9.7356 7.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -2.0294 -0.0205 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4544 9.8605 5.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 10.9367 5.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -2.6151 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -2.6614 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 4.0968 -0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 1.8979 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.5587 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -0.4642 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 1.9916 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 3.9372 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 3.6466 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 3.8329 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 6.0768 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 5.8905 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 8.1276 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 7.6565 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 4.8391 3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 6.4797 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 5.7427 5.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 6.2139 4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 9.0312 4.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 7.3906 5.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 6.8250 7.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 7.6449 9.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 9.5007 9.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 10.5529 7.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 11.3083 4.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 11.7407 6.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 10.5820 6.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -3.5816 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 3.8296 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 7 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > (38) 38 > (38) C20H26N3O4+ > (38) 372.43814 > (38) 5ht1a > (38) 11b > (38) dual_38 > (38) 11462981 > (38) serotonin reuptake inhibition > (38) 0 > (38) 10 > (38) 2001 $$$$ Structure235 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 66 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 4.3943 -5.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8641 3.5224 -5.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 5.7453 -5.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 6.2224 -5.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 5.3561 -6.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 4.0082 -6.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 2.1972 -5.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 1.3630 -6.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 6.4245 -4.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 7.2747 -5.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1575 5.7332 -6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 3.3346 -7.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 1.7022 -7.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 1.4176 -6.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0874 0.3329 -6.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 28 25 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > (3) 3 > (3) C27H29F3N2O2 > (3) 470.5265696 > (3) 5ht1a > (3) 1c > (3) dual_3 > (3) 11462981 > (3) serotonin reuptake inhibition > (3) 0 > (3) 450 > (3) 2001 $$$$ Structure274 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 64 67 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 4.3943 -5.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8641 3.5224 -5.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 5.7453 -5.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 6.2224 -5.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 5.3561 -6.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 4.0082 -6.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 2.1972 -5.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 1.3630 -6.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 4.9954 4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 4.7516 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 4.2979 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.3250 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 4.7784 3.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 5.4418 5.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 5.6714 5.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 6.4245 -4.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 7.2747 -5.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1575 5.7332 -6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 3.3346 -7.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 1.4176 -6.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0874 0.3329 -6.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 1.7022 -7.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 4.9194 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 4.1076 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 4.1556 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 4.9674 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 4.7418 5.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 6.4228 5.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 6.0245 6.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 28 25 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > (42) 42 > (42) C27H32N2O3 > (42) 432.55458 > (42) 5ht1a > (42) 1d > (42) dual_42 > (42) 11462981 > (42) serotonin reuptake inhibition > (42) 0 > (42) 1450 > (42) 2001 $$$$ Structure275 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 63 67 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 4.3943 -5.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8641 3.5224 -5.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 5.7453 -5.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 6.2224 -5.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 5.3561 -6.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 4.0082 -6.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 2.1972 -5.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 1.3630 -6.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 4.9985 4.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 4.7850 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.3303 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 4.3031 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 4.7587 3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 5.4355 5.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 5.8438 5.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 5.0412 4.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 6.4245 -4.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 7.2747 -5.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1575 5.7332 -6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 3.3346 -7.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0874 0.3329 -6.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 1.7022 -7.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 1.4176 -6.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 4.9700 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 4.1642 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 4.1168 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 5.6339 6.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 6.9024 5.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 28 25 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > (43) 43 > (43) C27H30N2O4 > (43) 446.5381 > (43) 5ht1a > (43) 1e > (43) dual_43 > (43) 11462981 > (43) serotonin reuptake inhibition > (43) 0 > (43) 500 > (43) 2001 $$$$ Structure276 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 50 52 0 0 0 0 0 0 0 0999 V2000 -0.6674 2.5000 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 2.1625 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 2.5191 3.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 3.2157 3.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 3.5599 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 3.2029 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 3.5671 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 4.3258 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 5.8254 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 6.5726 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 8.0131 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 6.3059 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 7.0381 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 8.4786 -0.7635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 8.7453 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 9.1905 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 10.1692 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4695 8.9279 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6533 9.6329 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9795 10.5996 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 10.8706 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 10.4343 -2.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 11.4503 -3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 3.2349 -1.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.6753 -2.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 2.2172 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 1.6191 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 2.2527 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 3.4910 4.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 4.1040 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 4.1241 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 4.0081 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 6.0408 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 6.1238 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 8.3864 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 8.1860 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 5.2341 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 6.6598 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 6.6648 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 6.8652 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 9.8171 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 8.3914 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 8.1733 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3247 9.4278 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9052 11.1479 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3771 11.6293 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 12.3950 -3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 11.1697 -3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 11.5611 -4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 3.3769 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > (44) 44 > (44) C20H25N3O2 > (44) 339.4314 > (44) 5ht1a > (44) 1g > (44) dual_44 > (44) 11462981 > (44) serotonin reuptake inhibition > (44) 0 > (44) 5000 > (44) 2001 $$$$ Structure277 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 46 0 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6833 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.0141 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.3929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0866 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.5582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 4.3216 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.8236 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 6.5677 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 7.9982 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 6.3634 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 7.0885 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 8.5190 -0.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 8.7233 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 9.2268 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 10.5989 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 8.5587 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 9.2607 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 10.6286 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 11.2960 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 4.1566 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 11.5079 -0.9822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5553 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.7633 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 1.9357 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0581 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 4.0671 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 6.0871 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 6.0781 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 8.4159 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 8.1242 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.2976 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.7626 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 6.6708 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 6.9625 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 9.7891 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 8.3241 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 11.1203 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 7.4911 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8165 8.7417 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 12.3629 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > (45) 45 > (45) C19H21ClN2O > (45) 328.83584 > (45) 5ht1a > (45) 2a > (45) dual_45 > (45) 11462981 > (45) serotonin reuptake inhibition > (45) 0 > (45) 300 > (45) 2001 $$$$ Structure278 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4074 4.0985 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.6214 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 6.1073 2.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 7.5269 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 5.8829 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 6.3287 4.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 7.7483 4.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 7.9727 4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 8.2106 6.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 9.5320 6.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 7.3481 7.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 7.8077 8.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.1261 8.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 9.9862 7.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 9.7004 10.2790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 3.6505 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.8222 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 6.0694 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 5.8977 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.1225 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 7.6655 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.8229 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 6.4599 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 5.7331 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 6.1901 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 9.0327 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 7.3958 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 10.2037 5.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 6.3189 6.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 7.1373 9.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 11.0135 7.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 4.0871 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.9443 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.8126 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > (46) 46 > (46) C19H23ClN2O > (46) 330.85172 > (46) 5ht1a > (46) 2b > (46) dual_46 > (46) 11462981 > (46) serotonin reuptake inhibition > (46) 0 > (46) 350 > (46) 2001 $$$$ Structure279 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 62 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 3.6203 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.1298 -2.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.8692 -4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.5551 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 4.1695 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 3.9089 -4.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 4.4836 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 4.3936 -5.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 4.2465 -6.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 5.0283 -4.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1724 5.5062 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 5.3533 -6.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2760 4.7264 -7.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6849 5.9553 -7.2673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 5.2129 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 3.7692 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.5305 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.9741 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.7935 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 4.3152 -4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.7721 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.4758 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 5.2453 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 3.7235 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 4.2666 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 5.5629 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 3.7570 -7.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 5.1482 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9577 6.0001 -4.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 4.6123 -8.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.0562 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 4.0874 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 4.9961 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 4.7524 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 4.2982 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.3254 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 4.7795 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 5.0194 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 4.9216 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 4.1084 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1562 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.9700 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 5.4912 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 4.3988 6.3413 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 6.2832 5.6808 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 6.2513 5.7023 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 48 45 1 0 0 0 0 45 49 2 0 0 0 0 46 47 1 0 0 0 0 46 50 2 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 44 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 46 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 M END > (47) 47 > (47) C26H26ClF3N2O > (47) 474.9456496 > (47) 5ht1a > (47) 2c > (47) dual_47 > (47) 11462981 > (47) serotonin reuptake inhibition > (47) 0 > (47) 350 > (47) 2001 $$$$ Structure349 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 58 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.2092 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0847 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 4.0184 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4330 3.9696 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9894 4.8139 -1.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 4.3800 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 2.9462 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 2.9067 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5154 3.8956 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 4.4392 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -1.5108 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.5196 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -3.8426 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -4.1642 2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -3.1603 3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.8306 3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -3.4953 4.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -2.4859 5.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -1.1698 5.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.8305 4.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9087 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8604 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 5.5103 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 4.4345 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.2548 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 2.1553 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 4.1845 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 5.1587 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -2.2714 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -4.6269 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -5.1992 3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -2.7733 6.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -2.3618 5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -1.2954 5.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -0.3803 6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 4.9919 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 2.9601 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 M END > (77) 77 > (77) C23H26N2O3 > (77) 378.46414 > (77) 5ht1a > (77) 20 > (77) dual_77 > (77) 11814784 > (77) serotonin reuptake inhibition > (77) 0 > (77) 45 > (77) 2002 $$$$ Structure350 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 58 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5550 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0457 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -0.2089 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5567 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0847 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.5620 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0514 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 2.2113 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 4.0184 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4330 3.9697 -0.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9894 4.8139 -1.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 4.3800 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 2.9456 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 2.9056 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5177 3.8942 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5235 4.4387 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -1.5104 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 -2.5194 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -3.8423 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -4.1636 2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -3.1596 3.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -1.8299 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -3.4944 4.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -2.4848 5.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -1.1687 5.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -0.8297 4.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 1.7531 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 2.0390 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3616 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9086 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 3.9313 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 0.4844 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 1.7692 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 5.1221 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 3.8607 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 1.7437 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 5.5102 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 4.4350 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 2.0809 1.7553 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6870 2.1539 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2661 4.1827 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2655 5.1588 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -2.2714 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -4.6267 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -5.1986 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -2.7720 6.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -2.3607 5.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -1.2943 5.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.3791 6.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 4.9918 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 2.9601 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 M END > (78) 78 > (78) C23H25FN2O3 > (78) 396.4546032 > (78) 5ht1a > (78) 21 > (78) dual_78 > (78) 11814784 > (78) serotonin reuptake inhibition > (78) 0 > (78) 46.9 > (78) 2002 $$$$ Structure351 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 58 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.2092 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0847 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 4.0184 0.4365 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4330 3.9699 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9893 4.8139 -1.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 4.3800 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 2.9454 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 2.9052 2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 3.8956 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 4.4395 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -1.5108 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.5196 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -3.8426 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -4.1642 2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -3.1603 3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.8306 3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -3.4953 4.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -2.4859 5.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -1.1698 5.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.8305 4.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9087 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8604 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 5.5102 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 4.4347 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.2536 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7371 1.9649 3.0046 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2659 4.1846 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 5.1596 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -2.2714 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -4.6269 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -5.1993 3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -2.7733 6.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -2.3618 5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -1.2954 5.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -0.3803 6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 4.9918 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 2.9603 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 M END > (79) 79 > (79) C23H25FN2O3 > (79) 396.4546032 > (79) 5ht1a > (79) 22 > (79) dual_79 > (79) 11814784 > (79) serotonin reuptake inhibition > (79) 0 > (79) 19.8 > (79) 2002 $$$$ Structure352 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -0.0634 1.6520 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 0.1281 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -0.2347 1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 1.6846 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 2.1462 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 3.6101 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 2.0939 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 3.6176 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 4.0769 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 4.0225 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 4.0679 -1.8608 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0173 5.1681 -1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0075 4.7400 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6543 4.4186 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 4.5235 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 4.9733 -3.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 4.9643 -3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 5.0635 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 -1.5628 1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -2.4953 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -3.8451 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -4.2698 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -3.3428 3.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -1.9864 3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -3.7789 4.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -2.8426 5.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -1.5034 5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -1.0605 3.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 5.4292 -5.2293 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 1.9321 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 2.0909 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -0.2465 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -0.3061 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 0.5992 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 2.1354 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 4.0519 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 3.9232 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 1.6324 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 1.7648 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 4.0787 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 5.1646 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 3.6466 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 4.6888 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 4.4820 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 4.4965 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 4.8748 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2514 5.0700 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -2.1665 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 -4.5698 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -5.3255 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -3.2084 6.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -2.7108 4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -1.6363 5.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.7682 5.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 3.1141 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 6.1649 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 M END > (80) 80 > (80) C23H27FN2O3 > (80) 398.4704832 > (80) 5ht1a > (80) 24 > (80) dual_80 > (80) 11814784 > (80) serotonin reuptake inhibition > (80) 0 > (80) 127.8 > (80) 2002 $$$$ Structure353 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 57 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.2093 1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0846 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 4.0179 0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4324 3.9748 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9879 4.8130 -1.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 4.3794 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 2.9156 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 2.8580 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 3.8549 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 4.4083 0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -1.5109 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.5196 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -3.8426 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -4.1643 2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -3.1604 3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.8307 3.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -3.4955 4.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -2.4861 5.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -1.1699 5.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 -0.8306 4.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9088 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8603 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 4.9825 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 2.9632 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 5.5068 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 4.4338 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 2.2268 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 2.0908 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2897 4.1332 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -2.2714 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -4.6269 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -5.1993 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -2.7735 6.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -2.3619 5.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -1.2956 5.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.3804 6.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > (81) 81 > (81) C22H25N3O3 > (81) 379.4522 > (81) 5ht1a > (81) 25 > (81) dual_81 > (81) 11814784 > (81) serotonin reuptake inhibition > (81) 0 > (81) 276 > (81) 2002 $$$$ Structure354 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 56 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.2092 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0847 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 4.0184 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4330 3.9696 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9894 4.8139 -1.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 4.3800 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 2.9462 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 2.9067 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5154 3.8956 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 4.4392 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -1.5097 1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.5185 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -3.8471 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -4.1823 2.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -3.1838 3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -1.8366 3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.2015 4.9313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -1.9206 5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.0501 4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9087 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8604 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 4.9919 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 2.9601 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 5.5103 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 4.4345 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.2548 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 2.1553 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 4.1845 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 5.1587 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -2.2717 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -4.6269 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -5.2203 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -4.0019 5.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -1.6513 6.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 0.0265 4.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > (82) 82 > (82) C23H25N3O > (82) 359.4641 > (82) 5ht1a > (82) 26 > (82) dual_82 > (82) 11814784 > (82) serotonin reuptake inhibition > (82) 0 > (82) 41.2 > (82) 2002 $$$$ Structure355 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 55 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.2093 1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0846 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 4.0179 0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4324 3.9748 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9879 4.8130 -1.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 4.3794 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 2.9156 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 2.8580 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 3.8549 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 4.4083 0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -1.5097 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.5185 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -3.8471 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -4.1824 2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -3.1839 3.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -1.8367 3.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.2016 4.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -1.9208 5.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.0502 4.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9088 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8603 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 4.9825 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 2.9632 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 5.5068 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 4.4338 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 2.2268 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 2.0908 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2897 4.1332 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -2.2717 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -4.6269 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -5.2203 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -4.0021 5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -1.6515 6.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 0.0263 4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 23 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > (83) 83 > (83) C22H24N4O > (83) 360.45216 > (83) 5ht1a > (83) 27 > (83) dual_83 > (83) 11814784 > (83) serotonin reuptake inhibition > (83) 0 > (83) 175 > (83) 2002 $$$$ Structure356 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 53 57 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.2092 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0847 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 4.0184 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4330 3.9696 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9894 4.8139 -1.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 4.3800 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 2.9462 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 2.9067 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5154 3.8956 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 4.4392 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -1.5086 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -2.5157 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -3.8498 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -4.1968 2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -3.2005 3.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -1.8396 3.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -1.2399 5.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -0.8455 4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -3.5191 4.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -2.5944 5.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9087 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8604 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 4.9919 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 2.9601 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 5.5103 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 4.4345 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.2548 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 2.1553 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 4.1845 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 5.1587 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -2.2675 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -4.6236 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -5.2382 3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -0.5015 6.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.2011 3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -2.8919 6.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 24 23 1 0 0 0 0 26 24 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 27 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > (84) 84 > (84) C24H25N3O > (84) 371.4748 > (84) 5ht1a > (84) 28 > (84) dual_84 > (84) 11814784 > (84) serotonin reuptake inhibition > (84) 0 > (84) 93.6 > (84) 2002 $$$$ Structure357 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 56 0 0 0 0 0 0 0 0999 V2000 -0.0269 1.5549 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.0456 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.2093 1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 3.5566 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.0846 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 1.5621 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.0513 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 3.3280 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.2114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 3.8852 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 4.0179 0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4324 3.9748 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9879 4.8130 -1.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 4.3794 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 2.9156 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 2.8580 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 3.8549 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 4.4083 0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -1.5086 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -2.5158 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -3.8499 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -4.1969 2.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -3.2006 3.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -1.8397 3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -1.2400 5.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -0.8456 4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -3.5192 4.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -2.5946 5.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.7533 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 2.0388 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.3617 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4280 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.9088 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.9311 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 0.4845 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.7695 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 5.1220 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.8603 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.7440 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 4.9825 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 2.9632 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 5.5068 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 4.4338 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 2.2268 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 2.0908 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2897 4.1332 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -2.2675 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -4.6236 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 -5.2383 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -0.5016 6.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.2010 3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -2.8921 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 24 23 1 0 0 0 0 26 24 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 27 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > (85) 85 > (85) C23H24N4O > (85) 372.46286 > (85) 5ht1a > (85) 29 > (85) dual_85 > (85) 11814784 > (85) serotonin reuptake inhibition > (85) 0 > (85) 387 > (85) 2002 $$$$ Structure346 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7394 4.6583 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2934 5.9310 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8773 6.6123 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5429 5.8056 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4286 7.3005 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8372 6.1770 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4986 7.7642 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7665 8.1024 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3682 9.2224 -1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6790 9.5154 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0858 3.9221 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4197 7.5722 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3627 5.5644 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9848 8.3909 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3507 8.6931 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6437 9.6438 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0425 10.4327 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (88) 88 > (88) C25H28N2O3S > (88) 436.56642 > (88) 5ht1a > (88) 7 > (88) dual_88 > (88) 12749894 > (88) serotonin reuptake inhibition > (88) 0 > (88) 3.13 > (88) 2003 $$$$ Structure347 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 59 63 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7403 4.6588 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2941 5.9314 -1.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8781 6.6116 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5427 5.8057 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4291 7.3025 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8383 6.1784 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5025 7.7673 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7704 8.1032 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8575 8.5579 -2.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5523 9.7194 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0873 3.9229 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4201 7.5739 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3644 5.5660 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2498 8.9928 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4800 9.4192 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7796 10.3652 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9271 10.2598 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (89) 89 > (89) C25H28N2O3S > (89) 436.56642 > (89) 5ht1a > (89) 8 > (89) dual_89 > (89) 12749894 > (89) serotonin reuptake inhibition > (89) 0 > (89) 6.13 > (89) 2003 $$$$ Structure364 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 65 69 0 0 0 0 0 0 0 0999 V2000 -1.6493 -1.3016 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -1.6470 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -2.5616 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 -3.1383 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -2.8062 -3.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -1.8810 -3.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -1.7516 -4.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -3.2028 -4.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -2.5644 -5.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -0.4099 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 0.1341 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 1.1109 -1.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7464 1.5983 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8992 2.4862 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1030 1.7168 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2435 2.6773 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1247 3.3319 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 4.3406 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5184 3.5869 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 2.2279 -2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6000 4.5748 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7520 4.6732 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4829 5.7443 -1.3298 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.0858 6.3846 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6461 5.6987 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6290 7.0748 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9402 6.0630 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8048 7.4109 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0625 7.7470 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5047 5.4113 1.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7629 5.9017 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8903 5.2900 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9473 5.5147 3.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -1.2030 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 -2.8235 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -3.8483 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -1.1217 -5.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -3.8392 -5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 -2.6952 -6.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 -0.6728 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 0.6601 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 0.6075 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 0.7421 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 2.1428 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 1.0772 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3920 1.1001 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9606 3.2848 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1412 2.1062 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4184 2.7077 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 3.8654 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4140 4.9579 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 4.9743 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 2.9829 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 2.7239 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0122 4.0400 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6161 7.3469 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3687 7.9427 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6102 8.5395 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7880 6.9872 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8652 4.2045 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8501 5.6641 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7589 5.5657 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1441 5.9505 4.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9070 5.8888 3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9222 4.4292 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > (90) 90 > (90) C27H32N2O3S > (90) 464.61958 > (90) 5ht1a > (90) 9 > (90) dual_90 > (90) 12749894 > (90) serotonin reuptake inhibition > (90) 0 > (90) 7.45 > (90) 2003 $$$$ Structure365 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 65 69 0 0 0 0 0 0 0 0999 V2000 -1.0121 -0.5171 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -1.1511 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -2.0498 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -2.3241 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.6976 -3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -0.7872 -3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -0.3119 -4.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -1.7625 -4.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 -0.9306 -5.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 0.3585 -1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 0.5781 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 1.5868 -0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6356 1.7282 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 2.6560 0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8420 2.0132 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9251 3.0464 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 3.1870 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3040 4.2552 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4626 3.6347 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 2.8548 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 4.6959 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7434 4.6520 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1565 6.1488 -0.6775 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8161 6.7095 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5552 5.7862 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5061 7.1782 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9194 6.0474 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4340 7.8671 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7703 8.0964 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3682 9.2224 -1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7192 9.4570 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0225 10.9545 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6673 8.6942 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.9463 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -2.5391 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -3.0252 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 0.4010 -4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -2.3151 -4.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -0.7924 -6.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -0.3637 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 0.9689 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 1.2374 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 0.7535 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 2.1154 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 1.6028 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 1.2096 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4998 3.8434 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7381 2.5656 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6710 2.3778 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 3.6290 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6732 4.6380 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 5.0712 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9228 2.8444 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 3.2270 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1404 3.8359 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5510 7.3647 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5023 5.3439 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8640 8.5836 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8581 9.1126 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8836 11.2989 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0530 11.1335 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3471 11.4980 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6978 8.8731 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5284 9.0386 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4512 7.6273 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > (91) 91 > (91) C27H32N2O3S > (91) 464.61958 > (91) 5ht1a > (91) 10 > (91) dual_91 > (91) 12749894 > (91) serotonin reuptake inhibition > (91) 0 > (91) 19.85 > (91) 2003 $$$$ Structure366 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7394 4.6583 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2934 5.9310 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8773 6.6123 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5429 5.8056 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4286 7.3005 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8372 6.1770 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4986 7.7642 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7665 8.1024 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3682 9.2224 -1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0858 3.9221 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4197 7.5722 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3627 5.5644 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9848 8.3909 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1914 10.0183 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > (92) 92 > (92) C24H26N2O3S > (92) 422.53984 > (92) 5ht1a > (92) 11 > (92) dual_92 > (92) 12749894 > (92) serotonin reuptake inhibition > (92) 0 > (92) 3.09 > (92) 2003 $$$$ Structure367 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 56 60 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7403 4.6588 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2941 5.9314 -1.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8781 6.6116 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5427 5.8057 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4291 7.3025 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8383 6.1784 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5025 7.7673 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7704 8.1032 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8575 8.5579 -2.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0873 3.9229 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4201 7.5739 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3644 5.5660 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2498 8.9928 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0185 8.3171 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > (93) 93 > (93) C24H26N2O3S > (93) 422.53984 > (93) 5ht1a > (93) 12 > (93) dual_93 > (93) 12749894 > (93) serotonin reuptake inhibition > (93) 0 > (93) 7.12 > (93) 2003 $$$$ Structure368 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 58 62 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7399 4.6584 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 5.9311 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8774 6.6121 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5428 5.8052 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4251 7.3034 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 6.1783 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4997 7.7643 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7632 8.1014 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2236 3.6313 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4158 7.5776 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3641 5.5668 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2404 8.9916 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9320 3.9319 2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3095 3.5552 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7790 2.6638 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9865 8.3914 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > (94) 94 > (94) C25H28N2O2S > (94) 420.56702 > (94) 5ht1a > (94) 13 > (94) dual_94 > (94) 12749894 > (94) serotonin reuptake inhibition > (94) 0 > (94) 6.28 > (94) 2003 $$$$ Structure371 Wcorina 01220710473D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 62 66 0 0 0 0 0 0 0 0999 V2000 -1.7828 -1.3315 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.8904 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -2.8538 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.2677 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -2.7191 -4.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7437 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.3769 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.9219 -5.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.1139 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.3922 -2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.0272 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.0345 -1.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8854 1.3346 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.3148 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 1.6853 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 2.7581 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 2.9816 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 4.0932 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 3.4879 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.2291 -2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 4.5854 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7394 4.6583 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2934 5.9310 -1.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8773 6.6123 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5429 5.8056 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4286 7.3005 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8372 6.1770 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4986 7.7642 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7665 8.1024 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3682 9.2224 -1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6790 9.5154 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2228 3.6310 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.5760 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -3.2833 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -4.0179 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.6512 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.5442 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.0751 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.9067 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 0.3742 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.6657 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.4155 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.7404 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 1.1734 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 0.9647 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 3.4714 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 2.2887 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 2.2550 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 3.4113 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 4.5777 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 4.8275 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 2.7821 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.6138 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4197 7.5722 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3627 5.5644 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9848 8.3909 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6437 9.6438 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0425 10.4327 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3507 8.6931 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9312 3.9316 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3087 3.5549 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7782 2.6636 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 27 25 2 0 0 0 0 25 24 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > (97) 97 > (97) C26H30N2O3S > (97) 450.593 > (97) 5ht1a > (97) 17 > (97) dual_97 > (97) 12749894 > (97) serotonin reuptake inhibition > (97) 0 > (97) 6.07 > (97) 2003 $$$$