PC-Compounds ::= { { id { id cid 15732 }, 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 { 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, c, c, c, 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, 5, 5, 6, 6, 6, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 7, 13, 8, 14, 7, 17, 8, 18, 7, 9, 11, 8, 10, 12, 10, 29, 30, 12, 31, 32, 15, 17, 16, 18, 19, 21, 20, 22, 33, 34, 23, 35, 24, 36, 25, 37, 26, 38, 27, 39, 28, 40, 27, 41, 28, 42, 43, 44 }, order { single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 54791, 10, -4 }, { 38611, 10, -4 }, { 38611, 10, -4 }, { 54791, 10, -4 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 55361, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 38041, 10, -4 }, { 51701, 10, -4 }, { 41701, 10, -4 }, { 57579, 10, -4 }, { 35823, 10, -4 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 53511, 10, -4 }, { 3989, 10, -3 }, { 67524, 10, -4 }, { 25878, 10, -4 }, { 59389, 10, -4 }, { 34013, 10, -4 }, { 73402, 10, -4 }, { 2, 10, 0 }, { 69334, 10, -4 }, { 24067, 10, -4 }, { 6073, 10, -3 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 32671, 10, -4 }, { 38057, 10, -4 }, { 55345, 10, -4 }, { 47345, 10, -4 }, { 46056, 10, -4 }, { 70046, 10, -4 }, { 23356, 10, -4 }, { 56868, 10, -4 }, { 36534, 10, -4 }, { 79568, 10, -4 }, { 13834, 10, -4 }, { 72979, 10, -4 }, { 20423, 10, -4 } }, y { { -25878, 10, -4 }, { 25878, 10, -4 }, { -25878, 10, -4 }, { 25878, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -35388, 10, -4 }, { 35388, 10, -4 }, { -43479, 10, -4 }, { 43479, 10, -4 }, { -35388, 10, -4 }, { 35388, 10, -4 }, { -52614, 10, -4 }, { 52614, 10, -4 }, { -42433, 10, -4 }, { 42433, 10, -4 }, { -60704, 10, -4 }, { 60704, 10, -4 }, { -50524, 10, -4 }, { 50524, 10, -4 }, { -59659, 10, -4 }, { 59659, 10, -4 }, { -81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { -40404, 10, -4 }, { 40404, 10, -4 }, { -53262, 10, -4 }, { 53262, 10, -4 }, { -36769, 10, -4 }, { 36769, 10, -4 }, { -66368, 10, -4 }, { 66368, 10, -4 }, { -49875, 10, -4 }, { 49875, 10, -4 }, { -64675, 10, -4 }, { 64675, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 9, 11, 13, 14, 15, 15, 16, 16, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 7, 13, 8, 14, 7, 17, 8, 18, 9, 11, 10, 12, 10, 12, 17, 18, 19, 21, 20, 22, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 437, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B3000000000000000000000000000000162C000003060 C000000000000001F400001E00000000000C04C19A043C8492081440A802B17754048288203F40 2008D821AB4CD80E26B2C0B5398F3908E4C601D8E98798C8B08E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-2-[4-(5-phenyloxazol-2-yl)phenyl]oxazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-2-[4-(5-phenyl-2-oxazolyl)phenyl]oxazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3-oxazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3-oxazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3-oxazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-2-[4-(5-phenyloxazol-2-yl)phenyl]oxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-1 1-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MASVCBBIUQRUKL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.121177757" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H16N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 521, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.121177757" } }, 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 } } }