PC-Compounds ::= { { id { id cid 5389102 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 5, 7, 9, 18, 33, 8, 11, 21, 8, 9, 7, 9, 10, 12, 13, 14, 22, 16, 17, 15, 23, 24, 25, 26, 15, 27, 28, 18, 29, 19, 30, 20, 20, 31, 32 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop 1, lbottom 9, right 8, rtop 4, rbottom 13, 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, 32, 33 }, conformers { { x { { 46783, 10, -4 }, { 49889, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 103819, 10, -4 } }, y { { -3833, 10, -4 }, { 21767, 10, -4 }, { -21767, 10, -4 }, { -4446, 10, -4 }, { 4214, 10, -4 }, { 9214, 10, -4 }, { -786, 10, -4 }, { 4214, 10, -4 }, { 12261, 10, -4 }, { 14214, 10, -4 }, { -4446, 10, -4 }, { -5786, 10, -4 }, { 12874, 10, -4 }, { 9214, 10, -4 }, { -786, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { -9815, 10, -4 }, { 20414, 10, -4 }, { -11986, 10, -4 }, { 9774, 10, -4 }, { 18244, 10, -4 }, { 15974, 10, -4 }, { 12314, 10, -4 }, { -3886, 10, -4 }, { -18476, 10, -4 }, { 9583, 10, -4 }, { 9583, 10, -4 }, { -4446, 10, -4 }, { -21767, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 10, 11, 11, 12, 14, 16, 17, 18, 19 }, aid2 { 7, 10, 12, 14, 16, 17, 15, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 421, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07A30004000000000000000000000000001200000003060 00000000000048014000001E04100800000C0C81D80032C782C002088802A4524000820000252A 10088819066CC8082632E2959384710866D019E8D9C798D8838E00000002000400000000000400 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2Z)-2-[1-(3-hydroxyanilino)ethylidene]benzothiophen-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3- one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothio phen-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3- one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2Z)-2-[1-[(3-hydroxyphenyl)amino]ethylidene]-1-benzothiop hen-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2Z)-2-[1-(3-hydroxyanilino)ethylidene]benzothiophen-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13NO2S/c1-10(17-11-5-4-6-12(18)9-11)16-15(19) 13-7-2-3-8-14(13)20-16/h2-9,17-18H,1H3/b16-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCKLWJOYMDIJSJ-YBEGLDIGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.06669983" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=C1C(=O)C2=CC=CC=C2S1)NC3=CC(=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C(=C/1\C(=O)C2=CC=CC=C2S1)/NC3=CC(=CC=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 "2021.05.07" }, value fval { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.06669983" } }, count { heavy-atom 20, 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 -1 } } }