PC-Compounds ::= { { id { id cid 23963101 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 12, 11, 17, 20, 21, 8, 10, 11, 9, 10, 21, 22, 39, 9, 28, 29, 30, 31, 12, 13, 14, 32, 15, 16, 18, 33, 19, 34, 18, 19, 35, 36, 21, 37, 38, 23, 24, 25, 40, 26, 41, 27, 42, 27, 43, 44 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 11, right 13, rtop 14, rbottom 32, parity any, 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 }, conformers { { x { { 100878, 10, -4 }, { 97788, 10, -4 }, { 65, 10, -1 }, { 55, 10, -1 }, { 110388, 10, -4 }, { 119851, 10, -4 }, { 4, 10, 0 }, { 119851, 10, -4 }, { 125687, 10, -4 }, { 110388, 10, -4 }, { 100878, 10, -4 }, { 95, 10, -1 }, { 85, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 8, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 125224, 10, -4 }, { 11734, 10, -3 }, { 130295, 10, -4 }, { 130295, 10, -4 }, { 819, 10, -2 }, { 669, 10, -2 }, { 912, 10, -2 }, { 588, 10, -2 }, { 831, 10, -2 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 369, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, y { { 1775, 10, -3 }, { 43441, 10, -4 }, { -88, 10, -2 }, { -26121, 10, -4 }, { 30841, 10, -4 }, { 17793, 10, -4 }, { -17461, 10, -4 }, { 33888, 10, -4 }, { 25841, 10, -4 }, { 20841, 10, -4 }, { 33931, 10, -4 }, { 25841, 10, -4 }, { 25841, 10, -4 }, { 1718, 10, -3 }, { 1718, 10, -3 }, { 852, 10, -3 }, { -14, 10, -3 }, { 852, 10, -3 }, { -14, 10, -3 }, { -88, 10, -2 }, { -17461, 10, -4 }, { -26121, 10, -4 }, { -26121, 10, -4 }, { -34781, 10, -4 }, { -34781, 10, -4 }, { -43441, 10, -4 }, { -43441, 10, -4 }, { 3698, 10, -3 }, { 39557, 10, -4 }, { 21693, 10, -4 }, { 29988, 10, -4 }, { 3121, 10, -3 }, { 2255, 10, -3 }, { 852, 10, -3 }, { 852, 10, -3 }, { -5509, 10, -4 }, { -2695, 10, -4 }, { -668, 10, -3 }, { -12091, 10, -4 }, { -20752, 10, -4 }, { -34781, 10, -4 }, { -34781, 10, -4 }, { -48811, 10, -4 }, { -48811, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 12, 14, 14, 15, 16, 17, 17, 22, 22, 23, 24, 25, 26 }, aid2 { 10, 12, 10, 11, 12, 13, 15, 16, 18, 19, 18, 19, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 634, 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 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 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 '00000371E07B30004000000000000000000000000001620000003060 00000000100000014000001E04100000000C0CE1D80631C683C00408A802255274028218016122 100988004E6CC80E6622C4B99F973828E4D611D8E98790C0000E20000000000000004000000000 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-[(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)me thyl]phenoxy]-N-phenyl-acetamide" }, { 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-[(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)me thyl]phenoxy]-N-phenylacetamide" }, { 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-[(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylide ne)methyl]phenoxy]-N-phenylacetamide" }, { 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-[(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylide ne)methyl]phenoxy]-N-phenylacetamide" }, { 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-[(3-oxidanylidene-5,6-dihydroimidazo[2,1-b][1,3]thiaz ol-2-ylidene)methyl]phenoxy]-N-phenyl-ethanamide" }, { 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-[(3-keto-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)m ethyl]phenoxy]-N-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17N3O3S/c24-18(22-15-4-2-1-3-5-15)13-26-16-8- 6-14(7-9-16)12-17-19(25)23-11-10-21-20(23)27-17/h1-9,12H,10-11,13H2,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ILRXCHOOWDVCFZ-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 { 29, 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 "379.09906259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=CC=C4)SC2=N1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=CC=C4)SC2=N1" }, { 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 "379.09906259" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }