PC-Compounds ::= { { id { id cid 52232500 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 7, 14, 21, 27, 23, 26, 24, 28, 16, 9, 16, 33, 15, 9, 10, 29, 30, 31, 32, 11, 12, 18, 34, 19, 35, 14, 20, 22, 17, 16, 17, 36, 21, 38, 21, 39, 23, 37, 25, 40, 24, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 37891, 10, -4 }, { 78113, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 66804, 10, -4 }, { 52791, 10, -4 }, { 40981, 10, -4 }, { 54602, 10, -4 }, { 58669, 10, -4 }, { 6048, 10, -3 }, { 56412, 10, -4 }, { 70425, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 56859, 10, -4 }, { 54071, 10, -4 }, { 6229, 10, -3 }, { 76303, 10, -4 }, { 3732, 10, -3 }, { 72235, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 74046, 10, -4 }, { 54641, 10, -4 }, { 50295, 10, -4 }, { 49462, 10, -4 }, { 62976, 10, -4 }, { 63809, 10, -4 }, { 46625, 10, -4 }, { 50246, 10, -4 }, { 72947, 10, -4 }, { 59967, 10, -4 }, { 31951, 10, -4 }, { 59768, 10, -4 }, { 82469, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 7971, 10, -3 }, { 71524, 10, -4 }, { 68382, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -1729, 10, -3 }, { 59032, 10, -4 }, { -53168, 10, -4 }, { -63168, 10, -4 }, { -735, 10, -4 }, { 9446, 10, -4 }, { -7779, 10, -4 }, { 26672, 10, -4 }, { 17536, 10, -4 }, { 34762, 10, -4 }, { 43897, 10, -4 }, { 33717, 10, -4 }, { -33168, 10, -4 }, { -23168, 10, -4 }, { -7779, 10, -4 }, { 311, 10, -4 }, { -1729, 10, -3 }, { 51988, 10, -4 }, { 41807, 10, -4 }, { -38168, 10, -4 }, { 50942, 10, -4 }, { -38168, 10, -4 }, { -48168, 10, -4 }, { -53168, 10, -4 }, { -48168, 10, -4 }, { -48168, 10, -4 }, { 68168, 10, -4 }, { -68168, 10, -4 }, { 31132, 10, -4 }, { 23205, 10, -4 }, { 13076, 10, -4 }, { 21003, 10, -4 }, { 10094, 10, -4 }, { 44546, 10, -4 }, { 28053, 10, -4 }, { -19206, 10, -4 }, { -35068, 10, -4 }, { 57652, 10, -4 }, { 41159, 10, -4 }, { -35068, 10, -4 }, { -51268, 10, -4 }, { -42798, 10, -4 }, { -45068, 10, -4 }, { -53537, 10, -4 }, { 7069, 10, -3 }, { 73832, 10, -4 }, { 65646, 10, -4 }, { -73537, 10, -4 }, { -71268, 10, -4 }, { -62798, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 10, 10, 11, 12, 13, 13, 14, 15, 18, 19, 20, 22, 23, 24 }, aid2 { 7, 14, 15, 11, 12, 18, 19, 20, 22, 17, 17, 21, 21, 23, 25, 24, 25 } } } } } }, 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 { 483, 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 8 }, { 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 '00000371E07B38000000000000000000000000000001600000003060 0000000000000001D000001E00140000000C0CC19E06328692D00400A903A57252008208002622 002898A1BEECDA0D663A84B59B9431AA66D6198AE9C7FFECBCCE20000100000040004000020000 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 "5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]isoxaz ole-3-carboxamide" }, { 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 "5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-3-iso xazolecarboxamide" }, { 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 "5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl ]-1,2-oxazole-3-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 "5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2-o xazole-3-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 "5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2-o xazole-3-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 "5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]isoxaz ole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N2O5/c1-25-16-7-4-14(5-8-16)10-11-22-21(24) 17-13-19(28-23-17)15-6-9-18(26-2)20(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(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 "JJXYQSFMGGLGGY-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 { 35, 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 "382.15287181" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)OC)OC" }, { 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 { 828, 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 "382.15287181" } }, count { heavy-atom 28, 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 } } }