59543597 -OEChem-05201911093D 64 68 0 1 0 0 0 0 0999 V2000 0.0761 -2.2994 0.3065 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2927 -1.2327 2.0549 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4413 -2.7423 0.4796 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 -2.4149 1.5041 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -1.9654 -3.1431 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -3.4046 -2.1496 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -1.3937 -2.5342 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 1.3797 0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 1.9090 -1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -3.1894 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -2.7923 1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 0.0849 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 3.3143 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 4.2138 -2.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4705 0.8726 1.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 0.1192 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -0.7816 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 -0.4551 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 -1.2655 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 0.3287 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 1.0170 0.9365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8909 -0.8672 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3845 -1.1562 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 0.1897 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 -1.8091 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 4.4955 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 5.3749 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 5.8440 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 2.1088 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -1.7035 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 4.3396 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.6495 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -1.2803 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 -1.1723 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.8033 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -2.0951 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -0.7494 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -0.2578 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 0.6843 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 -0.5692 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3663 1.7739 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 -2.3163 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -0.7712 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 0.5584 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 -0.9605 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.4260 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -0.4458 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -1.9578 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -1.4409 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.7863 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -0.2697 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 5.1103 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 5.8643 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 6.6473 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 5.8940 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 3.3778 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -1.3094 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.1246 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.4931 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 1.2344 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 -1.2692 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 1.1870 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7531 2.4921 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 2.2982 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 1 22 1 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 36 1 0 0 0 0 8 20 2 0 0 0 0 9 29 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 13 56 1 0 0 0 0 14 31 3 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 41 1 0 0 0 0 16 40 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 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 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 28 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 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 M END > DB15297 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KXAAIORSMACJSI-AEFFLSMTSA-N/SDF?record_type=3d > CN1C=C(C=N1)C1=CC(=C(C=C1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N)C(F)(F)F > InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1 > KXAAIORSMACJSI-AEFFLSMTSA-N > C25H23F6N5O4S > 603.54 > 603.137494393 > 6 > 64 > 52.721784629907326 > 1 > 1 > 0 > 0 > (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzenesulfonyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide > 2.74 > 2.301161946333333 > -3.79 > 1 > 5 > 0 > 15.123922250986062 > 9.771566020795738 > 1.8160928997405692 > 125.16 > 142.25539999999998 > 8 > 0 > 9.79e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$