PC-Compounds ::= { { id { id cid 60196440 }, atoms { aid { 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 }, element { s, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 36, ltop 38, lbottom 64, right 37, rtop 65, rbottom 39, parity opposite, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 95977, 10, -4 }, { 78377, 10, -4 }, { 35259, 10, -4 }, { 35259, 10, -4 }, { 4805, 10, -3 }, { 91351, 10, -4 }, { 5671, 10, -3 }, { 8269, 10, -3 }, { 116855, 10, -4 }, { 37988, 10, -4 }, { 68866, 10, -4 }, { 68866, 10, -4 }, { 111222, 10, -4 }, { 126827, 10, -4 }, { 11417, 10, -3 }, { 133629, 10, -4 }, { 123478, 10, -4 }, { 132139, 10, -4 }, { 111855, 10, -4 }, { 101855, 10, -4 }, { 95977, 10, -4 }, { 86467, 10, -4 }, { 86467, 10, -4 }, { 47988, 10, -4 }, { 52988, 10, -4 }, { 78377, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 62988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 6537, 10, -3 }, { 7403, 10, -3 }, { 5671, 10, -3 }, { 8269, 10, -3 }, { 107005, 10, -4 }, { 105853, 10, -4 }, { 132197, 10, -4 }, { 125, 10, -1 }, { 107987, 10, -4 }, { 113245, 10, -4 }, { 1394, 10, -2 }, { 137122, 10, -4 }, { 119986, 10, -4 }, { 127695, 10, -4 }, { 133966, 10, -4 }, { 138321, 10, -4 }, { 117681, 10, -4 }, { 110779, 10, -4 }, { 97893, 10, -4 }, { 81451, 10, -4 }, { 53814, 10, -4 }, { 46912, 10, -4 }, { 47162, 10, -4 }, { 54065, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6537, 10, -3 }, { 7403, 10, -3 }, { 4268, 10, -3 }, { 9672, 10, -3 } }, y { { 43345, 10, -4 }, { 56132, 10, -4 }, { 4224, 10, -3 }, { 77345, 10, -4 }, { 112334, 10, -4 }, { 107334, 10, -4 }, { 97334, 10, -4 }, { 122334, 10, -4 }, { 26594, 10, -4 }, { 59793, 10, -4 }, { 43042, 10, -4 }, { 59222, 10, -4 }, { 18332, 10, -4 }, { 27342, 10, -4 }, { 8776, 10, -4 }, { 20011, 10, -4 }, { 5123, 10, -4 }, { 10123, 10, -4 }, { 35254, 10, -4 }, { 35254, 10, -4 }, { 27164, 10, -4 }, { 40254, 10, -4 }, { 30255, 10, -4 }, { 59793, 10, -4 }, { 51132, 10, -4 }, { 46132, 10, -4 }, { 54793, 10, -4 }, { 64793, 10, -4 }, { 51745, 10, -4 }, { 6784, 10, -3 }, { 51132, 10, -4 }, { 49793, 10, -4 }, { 69793, 10, -4 }, { 54793, 10, -4 }, { 64793, 10, -4 }, { 112334, 10, -4 }, { 107334, 10, -4 }, { 107334, 10, -4 }, { 112334, 10, -4 }, { 22877, 10, -4 }, { 15232, 10, -4 }, { 30442, 10, -4 }, { 33266, 10, -4 }, { 8313, 10, -4 }, { 2645, 10, -4 }, { 17746, 10, -4 }, { 25134, 10, -4 }, { 0, 10, 0 }, { 578, 10, -4 }, { 4198, 10, -4 }, { 10586, 10, -4 }, { 37375, 10, -4 }, { 4136, 10, -3 }, { 21268, 10, -4 }, { 2661, 10, -3 }, { 61913, 10, -4 }, { 65898, 10, -4 }, { 49012, 10, -4 }, { 45026, 10, -4 }, { 43593, 10, -4 }, { 75993, 10, -4 }, { 51693, 10, -4 }, { 67893, 10, -4 }, { 118534, 10, -4 }, { 101134, 10, -4 }, { 109234, 10, -4 }, { 110434, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 11, 11, 12, 20, 21, 22, 27, 27, 28, 32, 33, 34 }, aid2 { 20, 22, 12, 26, 26, 31, 31, 21, 23, 23, 28, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 752, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB800400000000000000000000000000162C480003000 0000058000005801F000001E04040800000C00C1DB04311987181208AD0223F23E008380892408 B0698839380CD8882EB2A0DD1184310864C723A899879DC8808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol- 3-yl]ethyl]isoindoline-1,3-dione;fumaric acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazo l-3-yl]ethyl]isoindole-1,3-dione;(E)-2-butenedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiaz ol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiaz ol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiaz ol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol- 3-yl]ethyl]isoindoline-1,3-quinone;fumaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "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+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RBWGAPACMHUDKS-WLHGVMLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "552.16787042" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H28N4O7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "552.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O .C(=CC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O .C(=C/C(=O)O)\C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 182, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "552.16787042" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }