44143933 -OEChem-03292406442D 56 59 0 1 0 0 0 0 0999 V2000 6.1570 3.4668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 4.6528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 5.4231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -4.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 -4.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 4.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7498 -0.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7498 1.5914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 -1.1232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2276 -2.0892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8853 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6265 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -3.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -4.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7498 3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -3.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 -5.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 4.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7443 3.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 4.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7064 -0.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0076 -2.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4793 -1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0803 -1.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4316 -3.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2205 -2.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -0.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 -1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 1.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -1.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 -4.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 2.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 2.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -4.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -3.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 -5.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 -6.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 -5.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 2.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1179 4.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4322 5.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6136 5.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 9 43 1 0 0 0 0 10 32 3 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 6 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 1 0 0 0 13 14 1 0 0 0 0 13 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 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 44143933 > 1 > 896 > 8 > 1 > 5 > AAADceB7OYAAAAAAAAAAAAAAAAAAAWJAAAAwQAAABAAAAAABwAAAHwAQAAAADCzBmBYzDIPABECYBqDSGACiCAAkIAAIiIEODMiMpjqEtRuGOSjuxhOIqY+8yOCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > methyl (1R,5S)-3-(3-cyanophenyl)-8-[[5-methyl-2-(trifluoromethyl)-3-furyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate > (1R,5S)-3-(3-cyanophenyl)-8-[[[5-methyl-2-(trifluoromethyl)-3-furanyl]methylamino]-oxomethyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester > methyl (1R,5S)-3-(3-cyanophenyl)-8-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate > methyl (1R,5S)-3-(3-cyanophenyl)-8-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate > methyl (1R,5S)-3-(3-cyanophenyl)-8-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate > (1R,5S)-3-(3-cyanophenyl)-8-[[5-methyl-2-(trifluoromethyl)-3-furyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester > InChI=1S/C24H22F3N3O4/c1-13-8-16(21(34-13)24(25,26)27)12-29-23(32)30-17-6-7-19(30)20(22(31)33-2)18(10-17)15-5-3-4-14(9-15)11-28/h3-5,8-9,17,19H,6-7,10,12H2,1-2H3,(H,29,32)/t17-,19+/m0/s1 > HHKBKPFHQFBJAS-PKOBYXMFSA-N > 3.2 > 473.15624068 > C24H22F3N3O4 > 473.4 > CC1=CC(=C(O1)C(F)(F)F)CNC(=O)N2C3CCC2C(=C(C3)C4=CC=CC(=C4)C#N)C(=O)OC > CC1=CC(=C(O1)C(F)(F)F)CNC(=O)N2[C@H]3CC[C@@H]2C(=C(C3)C4=CC=CC(=C4)C#N)C(=O)OC > 95.6 > 473.15624068 > 0 > 34 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 35 6 12 36 5 19 21 8 19 22 8 21 24 8 22 25 8 24 27 8 25 27 8 26 29 8 26 30 8 30 31 8 7 29 8 7 31 8 $$$$