PC-Compounds ::= { { id { id cid 70626987 }, 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 }, element { o, o, o, o, o, 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, 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, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29 }, aid2 { 17, 18, 30, 52, 31, 53, 30, 31, 11, 12, 16, 27, 9, 10, 13, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 15, 17, 19, 18, 20, 40, 41, 42, 21, 22, 23, 43, 24, 44, 25, 45, 26, 46, 25, 27, 26, 47, 48, 49, 29, 30, 50, 31, 51 }, order { single, single, single, single, single, single, double, double, single, single, single, triple, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 28, ltop 30, lbottom 50, right 29, rtop 51, rbottom 31, 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 }, conformers { { x { { 32018, 10, -4 }, { 59631, 10, -4 }, { 16329, 10, -4 }, { 5097, 10, -3 }, { 2499, 10, -3 }, { 32018, 10, -4 }, { 7596, 10, -3 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 67319, 10, -4 }, { 4231, 10, -3 }, { 3365, 10, -3 }, { 5097, 10, -3 }, { 2499, 10, -3 }, { 17252, 10, -4 }, { 21237, 10, -4 }, { 42798, 10, -4 }, { 46784, 10, -4 }, { 21237, 10, -4 }, { 17252, 10, -4 }, { 46784, 10, -4 }, { 42798, 10, -4 }, { 38218, 10, -4 }, { 32018, 10, -4 }, { 25818, 10, -4 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 4231, 10, -3 }, { 3365, 10, -3 }, { 65, 10, -1 }, { 1096, 10, -3 } }, y { { 51798, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 0, 10, 0 }, { 101799, 10, -4 }, { 77073, 10, -4 }, { 81798, 10, -4 }, { 86798, 10, -4 }, { 86798, 10, -4 }, { 96798, 10, -4 }, { 96798, 10, -4 }, { 71798, 10, -4 }, { 66798, 10, -4 }, { 66798, 10, -4 }, { 111799, 10, -4 }, { 56798, 10, -4 }, { 56798, 10, -4 }, { 72145, 10, -4 }, { 72145, 10, -4 }, { 51452, 10, -4 }, { 51452, 10, -4 }, { 67007, 10, -4 }, { 67007, 10, -4 }, { 5659, 10, -3 }, { 5659, 10, -3 }, { 7204, 10, -3 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 87875, 10, -4 }, { 80972, 10, -4 }, { 80972, 10, -4 }, { 87875, 10, -4 }, { 102625, 10, -4 }, { 95722, 10, -4 }, { 95722, 10, -4 }, { 102625, 10, -4 }, { 111799, 10, -4 }, { 117999, 10, -4 }, { 111799, 10, -4 }, { 78345, 10, -4 }, { 78345, 10, -4 }, { 45252, 10, -4 }, { 45252, 10, -4 }, { 70127, 10, -4 }, { 5347, 10, -3 }, { 5347, 10, -3 }, { 38, 10, -2 }, { 212, 10, -2 }, { 131, 10, -2 }, { 119, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 17, 19, 18, 20, 21, 22, 23, 24, 25, 26, 25, 26 } } } } } }, 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 { 64, 10, 1 } }, { 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 7 }, { 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 2 }, { 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 '00000371E07B38000000000000000000000000000000000000003C68 81000000000000914000001E00000800000C04C19804320E83000600980620D208002208002020 000888000E08C80CA62284B11A863820A4C01188B98F90C0E00E20000200000800004000040000 100000000000000000'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 "fumaric acid;9-(1-methyl-4-piperidylidene)xanthene-2-carbonitrile" }, { 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 "(E)-2-butenedioic acid;9-(1-methyl-4-piperidinylidene)-2-xanthenecarbonitrile" }, { 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 "(E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile" }, { 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 "(E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile" }, { 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 "(E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile" }, { 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 "fumaric acid;9-(1-methyl-4-piperidylidene)xanthene-2-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H18N2O.C4H4O4/c1-22-10-8-15(9-11-22)20-16-4-2- 3-5-18(16)23-19-7-6-14(13-21)12-17(19)20;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;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 "UZNFCWJEVVYXGR-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 "418.15287181" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H22N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)C#N)CC1.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 "CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)C#N)CC1.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 { 111, 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 "418.15287181" } }, count { heavy-atom 31, 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 } } }