60196440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 24 24 24 25 25 25 27 27 27 28 28 32 32 33 33 34 34 35 36 36 36 37 37 20 22 12 26 29 30 38 66 39 67 38 39 13 14 19 24 29 30 26 31 31 15 40 41 16 42 43 17 44 45 18 46 47 18 48 49 50 51 20 52 53 21 23 54 23 26 55 25 56 57 31 58 59 28 29 32 30 33 34 60 35 61 35 62 63 37 38 64 39 65 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 36 38 64 37 65 39 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 9.5977 7.8377 3.5259 3.5259 4.805 9.1351 5.671 8.269 11.6855 3.7988 6.8866 6.8866 11.1222 12.6827 11.417 13.3629 12.3478 13.2139 11.1855 10.1855 9.5977 8.6467 8.6467 4.7988 5.2988 7.8377 2.269 2.269 3.2152 3.2152 6.2988 1.403 1.403 0.5369 0.5369 6.537 7.403 5.671 8.269 10.7005 10.5853 13.2197 12.5 10.7987 11.3245 13.94 13.7122 11.9986 12.7695 13.3966 13.8321 11.7681 11.0779 9.7893 8.1451 5.3814 4.6912 4.7162 5.4065 1.403 1.403 0 0 6.537 7.403 4.268 9.672 4.3345 5.6132 4.224 7.7345 11.2334 10.7334 9.7334 12.2334 2.6594 5.9793 4.3042 5.9222 1.8332 2.7342 0.8776 2.0011 0.5123 1.0123 3.5254 3.5254 2.7164 4.0254 3.0255 5.9793 5.1132 4.6132 5.4793 6.4793 5.1745 6.784 5.1132 4.9793 6.9793 5.4793 6.4793 11.2334 10.7334 10.7334 11.2334 2.2877 1.5232 3.0442 3.3266 0.8313 0.2645 1.7746 2.5134 0 0.0578 0.4198 1.0586 3.7375 4.136 2.1268 2.661 6.1913 6.5898 4.9012 4.5026 4.3593 7.5993 5.1693 6.7893 11.8534 10.1134 10.9234 11.0434 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 11 11 12 20 21 22 27 27 28 32 33 34 20 22 12 26 26 31 31 21 23 23 28 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800400000000000000000000000000162C4800030000000058000005801F000001E04040800000C00C1DB04311987181208AD0223F23E008380892408B0698839380CD8882EB2A0DD1184310864C723A899879DC8808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-dione;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-2-butenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(<I>E</I>)-but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-quinone;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBWGAPACMHUDKS-WLHGVMLRSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.16787042 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28N4O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 182 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.16787042 39 0 0 0 1 1 0 0 2 -1