PC-Compounds ::= { { id { id cid 35214229 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 11, 12, 10, 23, 31, 32, 52, 32, 8, 10, 11, 11, 21, 9, 33, 34, 14, 15, 12, 13, 16, 35, 17, 36, 18, 37, 19, 20, 22, 38, 22, 39, 24, 40, 25, 41, 26, 27, 42, 24, 25, 43, 44, 28, 45, 29, 46, 30, 47, 30, 48, 49, 32, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 10, right 13, rtop 16, rbottom 35, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 55116, 10, -4 }, { 39595, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 56808, 10, -4 }, { 71753, 10, -4 }, { 60875, 10, -4 }, { 7082, 10, -3 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 76698, 10, -4 }, { 74888, 10, -4 }, { 3732, 10, -3 }, { 86643, 10, -4 }, { 84833, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 7582, 10, -3 }, { 9071, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 69942, 10, -4 }, { 85765, 10, -4 }, { 7401, 10, -3 }, { 89833, 10, -4 }, { 83955, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 31951, 10, -4 }, { 74176, 10, -4 }, { 71243, 10, -4 }, { 90287, 10, -4 }, { 87354, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 96877, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 63776, 10, -4 }, { 8941, 10, -3 }, { 70365, 10, -4 }, { 95999, 10, -4 }, { 86477, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2, 10, 0 } }, y { { 1534, 10, -3 }, { 36044, 10, -4 }, { -25593, 10, -4 }, { -45593, 10, -4 }, { -45593, 10, -4 }, { 31431, 10, -4 }, { 21726, 10, -4 }, { 40567, 10, -4 }, { 41612, 10, -4 }, { 29352, 10, -4 }, { 22771, 10, -4 }, { 19407, 10, -4 }, { 14407, 10, -4 }, { 33522, 10, -4 }, { 50748, 10, -4 }, { 4407, 10, -4 }, { 34567, 10, -4 }, { 51793, 10, -4 }, { -593, 10, -4 }, { -593, 10, -4 }, { 1259, 10, -3 }, { 43703, 10, -4 }, { -15593, 10, -4 }, { -10593, 10, -4 }, { -10593, 10, -4 }, { 45, 10, -2 }, { 11545, 10, -4 }, { -4635, 10, -4 }, { 241, 10, -3 }, { -568, 10, -3 }, { -30593, 10, -4 }, { -40593, 10, -4 }, { 46752, 10, -4 }, { 42067, 10, -4 }, { 17507, 10, -4 }, { 27858, 10, -4 }, { 55764, 10, -4 }, { 29551, 10, -4 }, { 57457, 10, -4 }, { 2507, 10, -4 }, { 2507, 10, -4 }, { 44351, 10, -4 }, { -13693, 10, -4 }, { -13693, 10, -4 }, { 5148, 10, -4 }, { 16561, 10, -4 }, { -9651, 10, -4 }, { 1762, 10, -4 }, { -11344, 10, -4 }, { -24767, 10, -4 }, { -3167, 10, -3 }, { -51793, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 14, 15, 16, 16, 17, 18, 19, 20, 21, 21, 23, 23, 26, 27, 28, 29 }, aid2 { 14, 15, 17, 18, 19, 20, 22, 22, 24, 25, 26, 27, 24, 25, 28, 29, 30, 30 } } } } } }, 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 { 718, 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 6 }, { 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 7 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 C0000000000000015000001E04000800000C0CE1D80631CE83000608A80225D27C028218016022 100988004E6CC80D262284B99F863828E4C6118BE98790C0000E20000000000000004000000000 000000000000000000'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 "2-[4-[(Z)-(3-benzyl-4-oxo-2-phenylimino-thiazolidin-5-ylid ene)methyl]phenoxy]acetic acid" }, { 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 "2-[4-[(Z)-[4-oxo-2-phenylimino-3-(phenylmethyl)-5-thiazoli dinylidene]methyl]phenoxy]acetic acid" }, { 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 "2-[4-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazol idin-5-ylidene)methyl]phenoxy]acetic acid" }, { 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 "2-[4-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5- ylidene)methyl]phenoxy]acetic acid" }, { 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 "2-[4-[(Z)-[4-oxidanylidene-2-phenylimino-3-(phenylmethyl)- 1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoic acid" }, { 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 "2-[4-[(Z)-(3-benzyl-4-keto-2-phenylimino-thiazolidin-5-yli dene)methyl]phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H20N2O4S/c28-23(29)17-31-21-13-11-18(12-14-21) 15-22-24(30)27(16-19-7-3-1-4-8-19)25(32-22)26-20-9-5-2-6-10-20/h1-15H,16-17H2, (H,28,29)/b22-15-,26-25?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LNVPGDQMBBJVNO-JXJWTFEASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "444.11437830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)O)SC2=NC4=CC= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)OCC(=O)O)/SC2=NC4= CC=CC=C4" }, { 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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.11437830" } }, count { heavy-atom 32, 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 } } }