PC-Compounds ::= { { id { id cid 60428466 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 18, 19, 20, 25, 13, 21, 14, 23, 16, 8, 16, 30, 17, 18, 9, 10, 26, 11, 12, 27, 28, 29, 13, 31, 15, 32, 14, 15, 33, 17, 19, 20, 34, 22, 35, 36, 37, 24, 38, 39, 40, 41, 25, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 26, 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, 43 }, conformers { { x { { 74128, 10, -4 }, { 95765, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 79128, 10, -4 }, { 64347, 10, -4 }, { 89073, 10, -4 }, { 2, 10, 0 }, { 94073, 10, -4 }, { 54641, 10, -4 }, { 103855, 10, -4 }, { 1049, 10, -2 }, { 45981, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 59739, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 91552, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 108462, 10, -4 }, { 110269, 10, -4 } }, y { { 38512, 10, -4 }, { 36238, 10, -4 }, { -23512, 10, -4 }, { -33512, 10, -4 }, { 26488, 10, -4 }, { 11488, 10, -4 }, { 2242, 10, -3 }, { 6488, 10, -4 }, { -3512, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { -23512, 10, -4 }, { -18512, 10, -4 }, { 21488, 10, -4 }, { 26488, 10, -4 }, { 29852, 10, -4 }, { 36433, 10, -4 }, { 28807, 10, -4 }, { -18512, 10, -4 }, { 20146, 10, -4 }, { -38512, 10, -4 }, { 22226, 10, -4 }, { 32171, 10, -4 }, { 12688, 10, -4 }, { 16857, 10, -4 }, { 14588, 10, -4 }, { 6118, 10, -4 }, { 8388, 10, -4 }, { -5412, 10, -4 }, { -5412, 10, -4 }, { -21612, 10, -4 }, { 40582, 10, -4 }, { -13143, 10, -4 }, { -15412, 10, -4 }, { -23882, 10, -4 }, { 14482, 10, -4 }, { -43882, 10, -4 }, { -41612, 10, -4 }, { -33143, 10, -4 }, { 18077, 10, -4 }, { 35271, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 8, 9, 9, 11, 12, 13, 14, 17, 20, 22, 24 }, aid2 { 18, 19, 20, 25, 17, 18, 10, 11, 12, 13, 15, 14, 15, 19, 22, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 454, 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 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 '00000371E07B30006000000000000000000000000001624000003000 0000000000000001F000001E04100000000C2CC5DE06B28792C81408AC032572540083F8A0672A 384888BDBEACD80D66A2A4B13B94302A64D611AAA887B0D0B30E20000100000040004000020000 008000000000000000'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 "N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-thienyl)thiazole-4-c arboxamide" }, { 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 "N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-4-thiazol ecarboxamide" }, { 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 "N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-1, 3-thiazole-4-carboxamide" }, { 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 "N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-1,3-thiaz ole-4-carboxamide" }, { 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 "N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-1,3-thiaz ole-4-carboxamide" }, { 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 "N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-thienyl)thiazole-4-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18N2O3S2/c1-11(12-6-7-14(22-2)15(9-12)23-3)19 -17(21)13-10-25-18(20-13)16-5-4-8-24-16/h4-11H,1-3H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CCGMUCNMESHKCJ-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 { 38, 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 "374.07588479" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CSC(=N2)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CSC(=N2)C3=CC=CS3" }, { 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 { 117, 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 "374.07588479" } }, count { heavy-atom 25, 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 } } }