60196440 -OEChem-03282415172D 67 70 0 0 0 0 0 0 0999 V2000 9.5977 4.3345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 5.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 4.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 7.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 11.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1351 10.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 9.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 12.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6855 2.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 5.9793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8866 4.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8866 5.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1222 1.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6827 2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4170 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3629 2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3478 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2139 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1855 3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1855 3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5977 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 3.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 5.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 4.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 5.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 6.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 11.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 10.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 10.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 11.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7005 2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5853 1.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2197 3.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 3.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3245 0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9400 1.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7122 2.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9986 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7695 0.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3966 0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8321 1.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7681 3.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0779 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7893 2.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1451 2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 6.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 6.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 4.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 4.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 11.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 10.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 10.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 11.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 38 1 0 0 0 0 5 66 1 0 0 0 0 6 39 1 0 0 0 0 6 67 1 0 0 0 0 7 38 2 0 0 0 0 8 39 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 26 2 0 0 0 0 11 31 1 0 0 0 0 12 31 2 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 31 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 2 0 0 0 0 28 30 1 0 0 0 0 28 33 2 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 M END > 60196440 > 1 > 752 > 11 > 2 > 8 > AAADceB7uABAAAAAAAAAAAAAAAAAAWLEgAAwAAAABYAAAFgB8AAAHgQECAAADADB2wQxGYcYEgitAiPyPgCDgIkkCLBpiDk4DNiILrKg3RGEMQhkxyOomYedyICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA== > 2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-dione;fumaric acid > 2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-2-butenedioic acid > 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid > 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid > 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid > 2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-quinone;fumaric acid > InChI=1S/C23H24N4O3S.C4H4O4/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26;5-3(6)1-2-4(7)8/h3-4,7-10H,1-2,5-6,11-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ > RBWGAPACMHUDKS-WLHGVMLRSA-N > 552.16787042 > C27H28N4O7S > 552.6 > C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O.C(=CC(=O)O)C(=O)O > C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O.C(=C/C(=O)O)\C(=O)O > 182 > 552.16787042 > 0 > 39 > 0 > 0 > 1 > 0 > 0 > 2 > -1 > 1 5 255 > 1 20 8 1 22 8 11 26 8 11 31 8 12 31 8 2 12 8 2 26 8 20 21 8 21 23 8 22 23 8 27 28 8 27 32 8 28 33 8 32 34 8 33 35 8 34 35 8 $$$$