15951529 -OEChem-10051721303D 48 50 0 0 0 0 0 0 0999 V2000 0.1657 1.1150 1.4113 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -1.4283 0.5251 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 3.1488 -0.3259 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 2.7851 0.8497 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 2.5188 -1.3079 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -3.2530 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 0.5451 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.0095 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -1.1134 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 2.6213 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7793 0.4166 0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -2.4126 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.3323 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -3.3515 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.9445 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.3061 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -0.4389 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.7823 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -1.2222 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 0.8970 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.5465 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.7880 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.6672 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.4519 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.8694 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 0.6700 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.4651 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.1364 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 2.3041 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 1.2531 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 0.1690 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6809 3.3396 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -3.5516 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 -4.3240 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -2.9390 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -3.9214 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -3.0763 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -2.2663 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -2.2578 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 1.5176 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 1.3348 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -2.8277 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 2.4834 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -2.2595 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 3.1439 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4808 4.3750 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1169 3.3103 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3693 2.8800 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 13 2 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 10 45 1 0 0 0 0 11 31 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > DB08899 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WXCXUHSOUPDCQV-UHFFFAOYSA-N/SDF?record_type=3d > CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F > InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) > WXCXUHSOUPDCQV-UHFFFAOYSA-N > C21H16F4N4O2S > 464.436 > 464.093009286 > 3 > 48 > -8.78829049127493e-07 > 42.686351645781855 > 1 > 1 > 0 > 1 > 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide > 3.75 > 4.1554112399999985 > -5.53 > 0 > 0 > 3 > 0 > 13.054718263686743 > -1.5542381586613685 > 76.44 > 113.4796 > 4 > 1 > 1.36e-03 g/l > biotin > 0 $$$$