44601584 -OEChem-04262400532D 60 64 0 1 0 0 0 0 0999 V2000 10.9777 -0.0467 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9758 -1.0776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.6045 -2.4422 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.6112 -0.7063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4661 0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 2.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4777 -0.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4777 0.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2361 -3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 0.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1117 0.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3758 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 0.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 2.4192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 2.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3797 0.4533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2751 1.4478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2970 1.6557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7970 0.7897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2457 -0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5758 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8438 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5758 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4698 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4698 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3758 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7098 -0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8438 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7098 -2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2399 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1079 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 -0.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 1.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 2.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 0.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8472 -0.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 -0.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1117 1.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 2.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 3.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -0.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8634 0.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0652 0.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0652 -2.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8634 -2.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9867 -0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5849 0.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7098 0.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 -1.8567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7098 -2.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 3.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 0.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 19 6 1 6 0 0 0 6 46 1 0 0 0 0 20 7 1 6 0 0 0 7 47 1 0 0 0 0 10 36 2 0 0 0 0 21 11 1 1 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 45 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 36 1 0 0 0 0 14 24 2 0 0 0 0 14 31 1 0 0 0 0 15 23 2 0 0 0 0 15 37 1 0 0 0 0 16 35 1 0 0 0 0 16 37 2 0 0 0 0 17 35 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 1 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 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 22 44 1 0 0 0 0 23 31 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 28 30 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 31 35 2 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 36 38 1 0 0 0 0 37 58 1 0 0 0 0 M END > 44601584 > 1 > 987 > 14 > 4 > 5 > AAADceB7uYBAAAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFix/AAAHwQQSAAADBzh3xY18b9MFgKoAydzdHDCgD0xEKAJ2LgoVJiLeCLA2VGfZAhvlgLbiCewkIAOkAAAgAAQAAAgAAEAACAAAAAAAAAAAA== > N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide > N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl]-2-(2,2,2-trifluoro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide > N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide > N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide > N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide > N-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide > InChI=1S/C21H22F3N7O6S/c22-21(23,24)20(34)30-4-3-10-5-12(2-1-11(10)7-30)38(35,36)29-6-13-15(32)16(33)19(37-13)31-9-28-14-17(25)26-8-27-18(14)31/h1-2,5,8-9,13,15-16,19,29,32-33H,3-4,6-7H2,(H2,25,26,27)/t13-,15-,16-,19-/m1/s1 > RGRYYBDXQYRSPK-NVQRDWNXSA-N > 0.7 > 557.13043711 > C21H22F3N7O6S > 557.5 > C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)C(F)(F)F > C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)C(F)(F)F > 194 > 557.13043711 > 0 > 38 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 21 11 5 11 23 8 11 24 8 14 24 8 14 31 8 15 23 8 15 37 8 16 35 8 16 37 8 18 22 5 23 31 8 25 27 8 25 32 8 26 32 8 26 33 8 27 34 8 31 35 8 33 34 8 19 6 6 20 7 6 $$$$