PC-Compounds ::= { { id { id cid 51361508 }, 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 { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 10, 14, 11, 7, 11, 31, 9, 14, 23, 24, 7, 8, 25, 26, 27, 28, 13, 29, 30, 10, 11, 12, 16, 17, 32, 33, 34, 15, 20, 21, 18, 35, 19, 36, 22, 37, 22, 38, 23, 39, 24, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 38611, 10, -4 }, { 66381, 10, -4 }, { 71733, 10, -4 }, { 51701, 10, -4 }, { 24067, 10, -4 }, { 88675, 10, -4 }, { 81244, 10, -4 }, { 98186, 10, -4 }, { 54791, 10, -4 }, { 46701, 10, -4 }, { 64302, 10, -4 }, { 46701, 10, -4 }, { 105617, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 46701, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 91586, 10, -4 }, { 8379, 10, -3 }, { 78333, 10, -4 }, { 86129, 10, -4 }, { 95275, 10, -4 }, { 103071, 10, -4 }, { 70444, 10, -4 }, { 109766, 10, -4 }, { 110225, 10, -4 }, { 101469, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 46701, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 } }, y { { 526, 10, -4 }, { -12346, 10, -4 }, { 4127, 10, -4 }, { 10036, 10, -4 }, { 34307, 10, -4 }, { 7728, 10, -4 }, { 1037, 10, -4 }, { 4638, 10, -4 }, { 526, 10, -4 }, { -5352, 10, -4 }, { -2564, 10, -4 }, { -15352, 10, -4 }, { 11329, 10, -4 }, { 10036, 10, -4 }, { 18126, 10, -4 }, { -20352, 10, -4 }, { -20352, 10, -4 }, { -30352, 10, -4 }, { -30352, 10, -4 }, { 17081, 10, -4 }, { 27262, 10, -4 }, { -35352, 10, -4 }, { 25171, 10, -4 }, { 35352, 10, -4 }, { 13202, 10, -4 }, { 11545, 10, -4 }, { -4438, 10, -4 }, { -278, 10, -3 }, { -836, 10, -4 }, { 821, 10, -4 }, { 10191, 10, -4 }, { 6722, 10, -4 }, { 15478, 10, -4 }, { 15937, 10, -4 }, { -17252, 10, -4 }, { -17252, 10, -4 }, { -33452, 10, -4 }, { -33452, 10, -4 }, { 11417, 10, -4 }, { 2791, 10, -3 }, { -41552, 10, -4 }, { 24523, 10, -4 }, { 41016, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 9, 12, 12, 15, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 10, 14, 9, 14, 23, 24, 10, 16, 17, 20, 21, 18, 19, 22, 22, 23, 24 } } } } } }, 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 { 392, 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 4 }, { 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 '00000371E07B30000000000000000000000000000001600000003C40 0000000000000001F000001E00100000000C0CC19E043E8492C81440A803B57754048288203F62 2008D8A1BD6CD80E66FECCB5B99F3968E6F601D8E987BCC8A08E00000000000000000000000000 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 "N-butyl-5-phenyl-2-(4-pyridyl)oxazole-4-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 "N-butyl-5-phenyl-2-pyridin-4-yl-4-oxazolecarboxamide" }, { 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-butyl-5-phenyl-2-pyridin-4-yl-1,3-oxazole-4-carbo xamide" }, { 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-butyl-5-phenyl-2-pyridin-4-yl-1,3-oxazole-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-butyl-5-phenyl-2-pyridin-4-yl-1,3-oxazole-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-butyl-5-phenyl-2-(4-pyridyl)oxazole-4-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/C19H19N3O2/c1-2-3-11-21-18(23)16-17(14-7-5-4-6-8- 14)24-19(22-16)15-9-12-20-13-10-15/h4-10,12-13H,2-3,11H2,1H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DOAFWIGTSRGFOW-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 "321.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)C1=C(OC(=N1)C2=CC=NC=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)C1=C(OC(=N1)C2=CC=NC=C2)C3=CC=CC=C3" }, { 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 { 68, 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 "321.147726857" } }, count { heavy-atom 24, 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 } } }