PC-Compounds ::= { { id { id cid 11840027 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 18, 21, 6, 16, 9, 29, 12, 16, 7, 8, 9, 12, 10, 13, 11, 11, 22, 23, 15, 14, 24, 16, 25, 17, 26, 18, 27, 19, 20, 28, 21, 30, 31 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 15, ltop 12, lbottom 26, right 17, rtop 18, rbottom 27, parity same, 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 }, conformers { { x { { 51825, 10, -4 }, { 6029, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 77991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6029, 10, -3 }, { 6935, 10, -3 }, { 3403, 10, -3 }, { 6935, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 43735, 10, -4 }, { 53517, 10, -4 }, { 58517, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 60218, 10, -4 }, { 74708, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 39128, 10, -4 }, { 2, 10, 0 }, { 56038, 10, -4 }, { 64683, 10, -4 } }, y { { -15094, 10, -4 }, { 10492, 10, -4 }, { 10839, 10, -4 }, { -4161, 10, -4 }, { 10597, 10, -4 }, { 15839, 10, -4 }, { 10839, 10, -4 }, { 25839, 10, -4 }, { 15839, 10, -4 }, { 30839, 10, -4 }, { 25839, 10, -4 }, { 839, 10, -4 }, { 31186, 10, -4 }, { 26047, 10, -4 }, { -4161, 10, -4 }, { 15631, 10, -4 }, { -14161, 10, -4 }, { -19161, 10, -4 }, { -29106, 10, -4 }, { -31186, 10, -4 }, { -22525, 10, -4 }, { 37039, 10, -4 }, { 28939, 10, -4 }, { 37385, 10, -4 }, { 29168, 10, -4 }, { -1061, 10, -4 }, { -17261, 10, -4 }, { -33255, 10, -4 }, { 13939, 10, -4 }, { -3685, 10, -3 }, { -21877, 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, 6, 6, 7, 8, 8, 9, 10, 13, 14, 18, 19, 20 }, aid2 { 18, 21, 6, 16, 7, 8, 9, 10, 13, 11, 11, 14, 16, 19, 20, 21 } } } } } }, 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 { 485, 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 5 }, { 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 3 }, { 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 '00000371C07838004000000000000000000000000001200000003040 0000000000000081C000001A04000800000C0484D800B00F800006088C02A0D208000308802428 104888190608C80C2736A6351A827B60A5E01528B98788E8EC8E20000208000800004000041000 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 "7-hydroxy-8-[(Z)-3-(2-thienyl)prop-2-enoyl]chromen-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 "7-hydroxy-8-[(Z)-1-oxo-3-thiophen-2-ylprop-2-enyl]-1-benzo pyran-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 "7-hydroxy-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chrome n-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 "7-hydroxy-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chromen-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 "7-oxidanyl-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chromen-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 "7-hydroxy-8-[(Z)-3-(2-thienyl)acryloyl]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H10O4S/c17-12-6-3-10-4-8-14(19)20-16(10)15(12) 13(18)7-5-11-2-1-9-21-11/h1-9,17H/b7-5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YIEQCEHJISSTDA-ALCCZGGFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "298.02997997" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H10O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CSC(=C1)C=CC(=O)C2=C(C=CC3=C2OC(=O)C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CSC(=C1)/C=C\C(=O)C2=C(C=CC3=C2OC(=O)C=C3)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 { 918, 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 "298.02997997" } }, count { heavy-atom 21, 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 1, tautomers 7 } } }