PC-Compounds ::= { { id { id cid 60572629 }, 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 }, element { s, o, o, o, n, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 21, 25, 11, 14, 22, 32, 21, 22, 45, 10, 21, 15, 32, 48, 33, 10, 16, 17, 25, 13, 35, 36, 18, 22, 23, 26, 28, 18, 24, 19, 20, 19, 37, 20, 38, 39, 40, 41, 27, 42, 27, 43, 44, 29, 33, 46, 30, 47, 31, 49, 31, 50, 51, 34, 52, 53, 54 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, triple, single, double, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3232, 10, -3 }, { 47752, 10, -4 }, { 34186, 10, -4 }, { 2, 10, 0 }, { 48198, 10, -4 }, { 45411, 10, -4 }, { 3732, 10, -3 }, { 27862, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5363, 10, -3 }, { 50009, 10, -4 }, { 49562, 10, -4 }, { 51819, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45942, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 44131, 10, -4 }, { 59954, 10, -4 }, { 61765, 10, -4 }, { 2923, 10, -3 }, { 39617, 10, -4 }, { 65832, 10, -4 }, { 5544, 10, -3 }, { 3555, 10, -3 }, { 51373, 10, -4 }, { 41428, 10, -4 }, { 2866, 10, -3 }, { 33739, 10, -4 }, { 2866, 10, -3 }, { 57937, 10, -4 }, { 5877, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 39775, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 62476, 10, -4 }, { 65409, 10, -4 }, { 23334, 10, -4 }, { 54364, 10, -4 }, { 71998, 10, -4 }, { 61606, 10, -4 }, { 4269, 10, -3 }, { 29384, 10, -4 }, { 55017, 10, -4 }, { 38906, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -8392, 10, -4 }, { 43284, 10, -4 }, { 9878, 10, -4 }, { -63781, 10, -4 }, { -302, 10, -4 }, { -17903, 10, -4 }, { -63781, 10, -4 }, { 45375, 10, -4 }, { -33781, 10, -4 }, { -23781, 10, -4 }, { 51374, 10, -4 }, { 16923, 10, -4 }, { 6051, 10, -3 }, { 34149, 10, -4 }, { -53781, 10, -4 }, { -38781, 10, -4 }, { -38781, 10, -4 }, { 26059, 10, -4 }, { -48781, 10, -4 }, { -48781, 10, -4 }, { -8392, 10, -4 }, { 8833, 10, -4 }, { 15878, 10, -4 }, { 33104, 10, -4 }, { -17903, 10, -4 }, { 61555, 10, -4 }, { 23968, 10, -4 }, { 686, 10, -2 }, { 70691, 10, -4 }, { 77736, 10, -4 }, { 78781, 10, -4 }, { -68781, 10, -4 }, { 53465, 10, -4 }, { -78781, 10, -4 }, { 46915, 10, -4 }, { 54842, 10, -4 }, { -35681, 10, -4 }, { -35681, 10, -4 }, { 26707, 10, -4 }, { -51881, 10, -4 }, { -51881, 10, -4 }, { 10214, 10, -4 }, { 3812, 10, -3 }, { -19819, 10, -4 }, { -95, 10, -3 }, { 2332, 10, -3 }, { 67952, 10, -4 }, { -66881, 10, -4 }, { 71339, 10, -4 }, { 82752, 10, -4 }, { 84445, 10, -4 }, { -78781, 10, -4 }, { -84981, 10, -4 }, { -78781, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 23, 24, 26, 28, 29, 30 }, aid2 { 21, 25, 10, 21, 16, 17, 25, 18, 23, 26, 28, 18, 24, 19, 20, 19, 20, 27, 27, 29, 30, 31, 31 } } } } } }, 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 { 748, 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 2 }, { 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 '00000371E07BB0004000000000000000000000000001600000003060 C000000000000001D400001E04100000000C0CA5DE02B3D792C81408BC0725727400A2F8A9652A 39098835366CD88CA6B2E4BD9B863928ECD513C8E9AFBAC8B08E88000100001000001000020000 200000000000000000'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-[4-(4-acetamidophenyl)thiazol-2-yl]-3-[(2-cyanophenyl)me thoxy]benzamide" }, { 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-[4-(4-acetamidophenyl)-2-thiazolyl]-3-[(2-cyanophenyl)me thoxy]benzamide" }, { 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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(2-cy anophenyl)methoxy]benzamide" }, { 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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(2-cyanophen yl)methoxy]benzamide" }, { 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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(2-cyanophen yl)methoxy]benzamide" }, { 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-[4-(4-acetamidophenyl)thiazol-2-yl]-3-(2-cyanobenzyl)oxy -benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H20N4O3S/c1-17(31)28-22-11-9-18(10-12-22)24-16 -34-26(29-24)30-25(32)19-7-4-8-23(13-19)33-15-21-6-3-2-5-20(21)14-27/h2-13,16H ,15H2,1H3,(H,28,31)(H,29,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHZCNEHIHCWUHE-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 { 41, 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 "468.12561169" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H20N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OCC4=CC= CC=C4C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OCC4=CC= CC=C4C#N" }, { 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 { 132, 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 "468.12561169" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }