PC-Compounds ::= { { id { id cid 72068295 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 16, 26, 10, 12, 8, 10, 27, 6, 9, 7, 10, 11, 12, 9, 13, 15, 14, 28, 16, 17, 29, 19, 20, 18, 30, 21, 18, 31, 32, 22, 33, 23, 34, 25, 35, 24, 36, 24, 37, 38, 26, 39, 40 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 6, lbottom 12, right 11, rtop 14, rbottom 28, parity any, 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 }, conformers { { x { { 54275, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 46185, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 39494, 10, -4 }, { 44494, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 44896, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 33328, 10, -4 }, { 41972, 10, -4 } }, y { { 24533, 10, -4 }, { -20412, 10, -4 }, { 14588, 10, -4 }, { -20412, 10, -4 }, { -412, 10, -4 }, { -5412, 10, -4 }, { -412, 10, -4 }, { -15412, 10, -4 }, { -5412, 10, -4 }, { -15412, 10, -4 }, { -5412, 10, -4 }, { 9588, 10, -4 }, { -20759, 10, -4 }, { -412, 10, -4 }, { -66, 10, -4 }, { 14588, 10, -4 }, { -1562, 10, -3 }, { -5204, 10, -4 }, { 9588, 10, -4 }, { -5412, 10, -4 }, { 1052, 10, -3 }, { 14588, 10, -4 }, { -412, 10, -4 }, { 9588, 10, -4 }, { 17952, 10, -4 }, { 26612, 10, -4 }, { -26612, 10, -4 }, { -11612, 10, -4 }, { -26958, 10, -4 }, { 6134, 10, -4 }, { -18741, 10, -4 }, { -2083, 10, -4 }, { 12688, 10, -4 }, { -11612, 10, -4 }, { 4456, 10, -4 }, { 20788, 10, -4 }, { -3512, 10, -4 }, { 12688, 10, -4 }, { 17304, 10, -4 }, { 32276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 7, 8, 8, 9, 13, 14, 14, 15, 16, 17, 19, 20, 21, 22, 23, 25 }, aid2 { 16, 26, 8, 10, 6, 9, 10, 11, 9, 13, 15, 17, 19, 20, 18, 21, 18, 22, 23, 25, 24, 24, 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 { 622, 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 4 }, { 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 1 }, { 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 4 }, { 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 '00000371C07B30004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C0C85D800B0C182C00008AC03A5725400830080250A 104888192074D8086032E09591942108609400E8C9871D88808E00000000000000200000000000 000040000000000000'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 "3-[2-phenyl-1-(thiophene-2-carbonyl)vinyl]-1H-quinoxalin-2 -one" }, { 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 "3-(3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl)-1H-quinox alin-2-one" }, { 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 "3-(3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl)-1H -quinoxalin-2-one" }, { 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 "3-(3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl)-1H-quinox alin-2-one" }, { 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 "3-(3-oxidanylidene-1-phenyl-3-thiophen-2-yl-prop-1-en-2-yl )-1H-quinoxalin-2-one" }, { 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 "3-[2-phenyl-1-(2-thenoyl)vinyl]-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H14N2O2S/c24-20(18-11-6-12-26-18)15(13-14-7-2- 1-3-8-14)19-21(25)23-17-10-5-4-9-16(17)22-19/h1-13H,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LWFUIHIBTRLEBQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CS4" }, { 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 { 868, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.07759887" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }