118045847 -OEChem-02172313523D 64 67 0 1 0 0 0 0 0999 V2000 -4.4839 4.5895 -1.3409 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 3.7092 1.3694 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -1.9959 -1.6058 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9984 2.4128 2.6818 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 4.3573 -1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -1.5727 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -0.7577 0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9048 -3.1817 0.5888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -4.2449 0.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 -0.9007 -0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 -2.3568 -2.2356 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 0.4037 -0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5043 1.4921 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 0.9441 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 3.2798 -0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2945 2.7494 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1062 2.1991 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -0.8555 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 -2.0461 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -1.8933 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -3.0839 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.7508 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -0.6886 -0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6810 -1.9448 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -1.4198 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -0.9989 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 -1.4769 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 0.7195 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -1.8079 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -1.2828 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -1.3345 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 0.9223 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 1.8123 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 3.1080 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 2.2180 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -2.6339 -3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 3.3108 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 0.1456 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 1.7559 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 1.1215 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.1776 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 0.1779 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 3.6822 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 2.5671 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 1.9433 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 2.5932 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 4.6915 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -2.1377 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 -1.3956 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -2.2027 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 -1.2642 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4887 -0.8681 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -0.2961 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -4.1467 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -5.0962 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -0.6470 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.0200 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -3.0254 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2974 0.0818 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 1.6600 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -1.9561 -4.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6520 -2.5541 -3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2878 -3.6538 -3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 4.3137 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 31 2 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 23 1 0 0 0 0 10 31 1 0 0 0 0 10 56 1 0 0 0 0 11 26 1 0 0 0 0 11 36 1 0 0 0 0 11 58 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 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 19 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 57 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 35 37 2 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > DB17560 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YFCIFWOJYYFDQP-PTWZRHHISA-N/SDF?record_type=3d > CNC[C@@H](NC(=O)C1=CC=C(C=C1F)C1=NC(=CN=C1N)[C@H]1CC[C@H](O)[C@@H](F)C1)C1=CC(F)=CC(Br)=C1 > InChI=1S/C26H27BrF3N5O2/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20-,21+,23-/m0/s1 > YFCIFWOJYYFDQP-PTWZRHHISA-N > C26H27BrF3N5O2 > 578.434 > 577.130023 > 6 > 64 > 0.991695083417556 > 52.20591224171339 > 1 > 4 > 0 > 0 > 4-{3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl}-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide > 3.32 > 3.559159882666666 > -4.92 > 1 > 1 > 4 > 1 > 13.908615451756043 > 12.017024588030559 > 9.073527768038682 > 113.16 > 137.6928 > 7 > 0 > 7.02e-03 g/l > 6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$