PC-Compounds ::= { { id { id cid 24232834 }, 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, 53 }, element { s, o, o, o, n, 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, h, h, h, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 24, 24, 24, 25, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 20, 23, 13, 14, 12, 26, 10, 11, 12, 22, 23, 46, 23, 26, 9, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 16, 17, 18, 19, 41, 20, 42, 21, 43, 21, 44, 26, 45, 25, 27, 25, 28, 30, 47, 29, 48, 29, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 42, right 20, rtop 26, rbottom 1, parity opposite, 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, 53 }, conformers { { x { { 88834, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 99003, 10, -4 }, { 35827, 10, -4 }, { 102682, 10, -4 }, { 103615, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 112628, 10, -4 }, { 98615, 10, -4 }, { 128451, 10, -4 }, { 118505, 10, -4 }, { 96924, 10, -4 }, { 116695, 10, -4 }, { 132518, 10, -4 }, { 12664, 10, -3 }, { 134329, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 65098, 10, -4 }, { 73759, 10, -4 }, { 93158, 10, -4 }, { 79128, 10, -4 }, { 93158, 10, -4 }, { 99038, 10, -4 }, { 115984, 10, -4 }, { 113051, 10, -4 }, { 138684, 10, -4 }, { 129162, 10, -4 }, { 129313, 10, -4 }, { 137973, 10, -4 }, { 139344, 10, -4 } }, y { { 11252, 10, -4 }, { -13693, 10, -4 }, { -3693, 10, -4 }, { -12542, 10, -4 }, { -18693, 10, -4 }, { 22467, 10, -4 }, { 4671, 10, -4 }, { -30717, 10, -4 }, { -22057, 10, -4 }, { -28638, 10, -4 }, { -14626, 10, -4 }, { -13693, 10, -4 }, { -18693, 10, -4 }, { -18693, 10, -4 }, { -13693, 10, -4 }, { -28693, 10, -4 }, { -3693, 10, -4 }, { -18693, 10, -4 }, { -33693, 10, -4 }, { 1307, 10, -4 }, { -28693, 10, -4 }, { 23512, 10, -4 }, { 13331, 10, -4 }, { 16467, 10, -4 }, { 15422, 10, -4 }, { -276, 10, -3 }, { 32648, 10, -4 }, { 25603, 10, -4 }, { 33693, 10, -4 }, { 8377, 10, -4 }, { -33239, 10, -4 }, { -36614, 10, -4 }, { -1745, 10, -3 }, { -25701, 10, -4 }, { -34804, 10, -4 }, { -28638, 10, -4 }, { -9256, 10, -4 }, { -10981, 10, -4 }, { -23442, 10, -4 }, { -23442, 10, -4 }, { -31793, 10, -4 }, { -593, 10, -4 }, { -15593, 10, -4 }, { -39893, 10, -4 }, { -31793, 10, -4 }, { 27483, 10, -4 }, { 9758, 10, -4 }, { 37664, 10, -4 }, { 26251, 10, -4 }, { 39357, 10, -4 }, { 4733, 10, -4 }, { 3361, 10, -4 }, { 12021, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 18, 19, 22, 22, 24, 24, 27, 28 }, aid2 { 15, 16, 18, 19, 21, 21, 25, 27, 25, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 702, 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 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 6 }, { 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 '00000371E07B30004000000000000000000000000001620000003060 00000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122 100988004E6CC80E2622C4B99F873828E4D611D8E98790C0200E00000040000800000000008000 100000000000000000'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 "(5E)-2-(3-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-yl-et hoxy)phenyl]methylene]thiazol-4-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 "(5E)-2-(3-methylanilino)-5-[[2-[2-oxo-2-(1-pyrrolidinyl)et hoxy]phenyl]methylidene]-4-thiazolone" }, { 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 "(5E)-2-(3-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin- 1-ylethoxy)phenyl]methylidene]-1,3-thiazol-4-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 "(5E)-2-(3-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-yleth oxy)phenyl]methylidene]-1,3-thiazol-4-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 "(5E)-2-[(3-methylphenyl)amino]-5-[[2-(2-oxidanylidene-2-py rrolidin-1-yl-ethoxy)phenyl]methylidene]-1,3-thiazol-4-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 "(5E)-5-[2-(2-keto-2-pyrrolidino-ethoxy)benzylidene]-2-(m-t oluidino)-2-thiazolin-4-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/C23H23N3O3S/c1-16-7-6-9-18(13-16)24-23-25-22(28)2 0(30-23)14-17-8-2-3-10-19(17)29-15-21(27)26-11-4-5-12-26/h2-3,6-10,13-14H,4-5, 11-12,15H2,1H3,(H,24,25,28)/b20-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WIJXSMYYIJKKSP-XSFVSMFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "421.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)N4CCCC4)S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)NC2=NC(=O)/C(=C\C3=CC=CC=C3OCC(=O)N4CCCC4)/S2" }, { 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 { 963, 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 "421.14601278" } }, count { heavy-atom 30, 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 } } }