PC-Compounds ::= { { id { id cid 2864614 }, 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 }, element { s, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 19, 8, 13, 11, 20, 14, 23, 13, 8, 16, 29, 16, 17, 9, 27, 10, 12, 11, 13, 14, 15, 28, 15, 30, 18, 19, 21, 22, 31, 32, 33, 34, 24, 35, 25, 36, 37, 38, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 6, bottom 9, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 81078, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 6721, 10, -3 }, { 6721, 10, -3 }, { 84415, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 93084, 10, -4 }, { 102212, 10, -4 }, { 91022, 10, -4 }, { 3732, 10, -3 }, { 10324, 10, -3 }, { 110312, 10, -4 }, { 2, 10, 0 }, { 112369, 10, -4 }, { 119441, 10, -4 }, { 120469, 10, -4 }, { 59729, 10, -4 }, { 45981, 10, -4 }, { 63069, 10, -4 }, { 31951, 10, -4 }, { 95178, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 98218, 10, -4 }, { 109675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 113006, 10, -4 }, { 124463, 10, -4 }, { 126128, 10, -4 } }, y { { -26872, 10, -4 }, { 1872, 10, -4 }, { 21872, 10, -4 }, { 11872, 10, -4 }, { 19424, 10, -4 }, { -15681, 10, -4 }, { -11039, 10, -4 }, { -6176, 10, -4 }, { -3128, 10, -4 }, { 6872, 10, -4 }, { 11872, 10, -4 }, { -8128, 10, -4 }, { 9919, 10, -4 }, { 6872, 10, -4 }, { -3128, 10, -4 }, { -17743, 10, -4 }, { -16024, 10, -4 }, { -11941, 10, -4 }, { -25809, 10, -4 }, { 26872, 10, -4 }, { -1994, 10, -4 }, { -17805, 10, -4 }, { 6872, 10, -4 }, { 2089, 10, -4 }, { -13722, 10, -4 }, { -3774, 10, -4 }, { -10569, 10, -4 }, { -14328, 10, -4 }, { -20296, 10, -4 }, { -6228, 10, -4 }, { -30409, 10, -4 }, { 32241, 10, -4 }, { 29972, 10, -4 }, { 21502, 10, -4 }, { 1642, 10, -4 }, { -23972, 10, -4 }, { 12241, 10, -4 }, { 3772, 10, -4 }, { 1502, 10, -4 }, { 8256, 10, -4 }, { -17357, 10, -4 }, { -1243, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 9, 10, 11, 12, 14, 17, 18, 18, 21, 22, 24, 25 }, aid2 { 16, 19, 16, 17, 6, 10, 12, 11, 14, 15, 15, 19, 21, 22, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 502, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B38004000000000000000000000000001624000003060 0000000000004801D000001E04100000000C0CE5DE06B39F92C81408AC0324F26C0082F8A9652A 390988B53EACD98D27B6A4BD1B8E316A6DE0130AA927FEF8BE8EA0000100001840004000020000 308000000000000000'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 "6,7-dimethoxy-3-[(4-phenylthiazol-2-yl)amino]-3H-isobenzof uran-1-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 "6,7-dimethoxy-3-[(4-phenyl-2-thiazolyl)amino]-3H-isobenzof uran-1-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 "6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-3H-2-benzofuran-1-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 "6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-3H-2-be nzofuran-1-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 "6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-3H-2-be nzofuran-1-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 "6,7-dimethoxy-3-[(4-phenylthiazol-2-yl)amino]phthalide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N2O4S/c1-23-14-9-8-12-15(16(14)24-2)18(22)2 5-17(12)21-19-20-13(10-26-19)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DSUOYDGRDXFTGZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "368.08307817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C2=C(C=C1)C(OC2=O)NC3=NC(=CS3)C4=CC=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C2=C(C=C1)C(OC2=O)NC3=NC(=CS3)C4=CC=CC=C4)OC" }, { 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 { 979, 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 "368.08307817" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }