PC-Compounds ::= { { id { id cid 40021151 }, 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, 54, 55, 56, 57 }, element { s, o, 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, c, h, h, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 22, 25, 14, 15, 13, 16, 32, 27, 11, 12, 13, 23, 25, 47, 25, 27, 10, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 14, 41, 42, 16, 17, 19, 20, 43, 19, 20, 21, 44, 45, 22, 46, 27, 24, 26, 28, 29, 30, 48, 31, 49, 50, 51, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 21, ltop 18, lbottom 46, right 22, rtop 1, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 63776, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 48255, 10, -4 }, { 63301, 10, -4 }, { 80413, 10, -4 }, { 65468, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 64347, 10, -4 }, { 72437, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 86291, 10, -4 }, { 96236, 10, -4 }, { 70468, 10, -4 }, { 82224, 10, -4 }, { 55686, 10, -4 }, { 102114, 10, -4 }, { 100303, 10, -4 }, { 88101, 10, -4 }, { 98047, 10, -4 }, { 2, 10, 0 }, { 72212, 10, -4 }, { 79792, 10, -4 }, { 84144, 10, -4 }, { 83277, 10, -4 }, { 58147, 10, -4 }, { 63698, 10, -4 }, { 77453, 10, -4 }, { 69337, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 82935, 10, -4 }, { 76057, 10, -4 }, { 10828, 10, -3 }, { 94639, 10, -4 }, { 102825, 10, -4 }, { 105967, 10, -4 }, { 8558, 10, -3 }, { 101691, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 20628, 10, -4 }, { -20305, 10, -4 }, { -40305, 10, -4 }, { -10305, 10, -4 }, { 41331, 10, -4 }, { -40305, 10, -4 }, { 27014, 10, -4 }, { 36719, 10, -4 }, { -5233, 10, -3 }, { -43669, 10, -4 }, { -5025, 10, -3 }, { -36238, 10, -4 }, { -35305, 10, -4 }, { -25305, 10, -4 }, { -10305, 10, -4 }, { -5305, 10, -4 }, { -5305, 10, -4 }, { 9695, 10, -4 }, { 4695, 10, -4 }, { 4695, 10, -4 }, { 19695, 10, -4 }, { 24695, 10, -4 }, { 35104, 10, -4 }, { 34059, 10, -4 }, { 28059, 10, -4 }, { 44239, 10, -4 }, { 3464, 10, -3 }, { 42149, 10, -4 }, { 24923, 10, -4 }, { 5233, 10, -3 }, { 51284, 10, -4 }, { -5305, 10, -4 }, { -58226, 10, -4 }, { -54851, 10, -4 }, { -47314, 10, -4 }, { -39062, 10, -4 }, { -5025, 10, -3 }, { -56416, 10, -4 }, { -32594, 10, -4 }, { -30868, 10, -4 }, { -26382, 10, -4 }, { -19479, 10, -4 }, { -8405, 10, -4 }, { 7795, 10, -4 }, { 7795, 10, -4 }, { 22795, 10, -4 }, { 2135, 10, -3 }, { 44887, 10, -4 }, { 41501, 10, -4 }, { 22401, 10, -4 }, { 19259, 10, -4 }, { 27445, 10, -4 }, { 57993, 10, -4 }, { 563, 10, -2 }, { 64, 10, -4 }, { -2205, 10, -4 }, { -10674, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 18, 23, 23, 24, 26, 28, 30 }, aid2 { 16, 17, 19, 20, 19, 20, 24, 26, 28, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, 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 { 75, 10, 1 } }, { 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B38004000000000000000000000000001620000003060 00000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122 100988004EECC80F2622C4B99F87382AE4D611DAE98790C0100E20000100000240004000020000 048000000000000000'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 "(5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-yl-ethoxy)pheny l]methylene]-2-(2-methylanilino)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 "(5Z)-5-[[3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]pheny l]methylidene]-2-(2-methylanilino)-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 "(5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy )phenyl]methylidene]-2-(2-methylanilino)-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 "(5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl ]methylidene]-2-(2-methylanilino)-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 "(5Z)-5-[[3-methoxy-4-(2-oxidanylidene-2-pyrrolidin-1-yl-et hoxy)phenyl]methylidene]-2-[(2-methylphenyl)amino]-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 "(5Z)-5-[4-(2-keto-2-pyrrolidino-ethoxy)-3-methoxy-benzylid ene]-2-(o-toluidino)-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/C24H25N3O4S/c1-16-7-3-4-8-18(16)25-24-26-23(29)21 (32-24)14-17-9-10-19(20(13-17)30-2)31-15-22(28)27-11-5-6-12-27/h3-4,7-10,13-14 H,5-6,11-12,15H2,1-2H3,(H,25,26,29)/b21-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YKMLXFNXSJNJGJ-STZFKDTASA-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 "451.15657746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.5" }, { 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=C1NC2=NC(=O)C(=CC3=CC(=C(C=C3)OCC(=O)N4CCCC4)OC) 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=C1NC2=NC(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)N4CCCC4)O C)/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 { 106, 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 "451.15657746" } }, 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 } } }