PC-Compounds ::= { { id { id cid 22714308 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 23, 20, 25, 15, 10, 15, 9, 19, 14, 32, 14, 23, 9, 10, 11, 13, 16, 12, 26, 14, 15, 17, 18, 19, 27, 20, 28, 21, 29, 30, 22, 22, 31, 33, 24, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 15, right 14, rtop 7, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 53081, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 79808, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 70747, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 70631, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 70747, 10, -4 }, { 61914, 10, -4 }, { 79233, 10, -4 }, { 79808, 10, -4 }, { 61798, 10, -4 }, { 79118, 10, -4 }, { 704, 10, -2 }, { 25, 10, -1 }, { 20933, 10, -4 }, { 52965, 10, -4 }, { 53147, 10, -4 }, { 70675, 10, -4 }, { 56581, 10, -4 }, { 84638, 10, -4 }, { 85165, 10, -4 }, { 84451, 10, -4 }, { 25402, 10, -4 }, { 70328, 10, -4 }, { 15269, 10, -4 }, { 18411, 10, -4 }, { 26597, 10, -4 }, { 46766, 10, -4 }, { 52893, 10, -4 }, { 59165, 10, -4 } }, y { { 6534, 10, -4 }, { -20246, 10, -4 }, { 29898, 10, -4 }, { 29898, 10, -4 }, { 1469, 10, -3 }, { 13966, 10, -4 }, { -47, 10, -4 }, { 14898, 10, -4 }, { 9552, 10, -4 }, { 24898, 10, -4 }, { 9899, 10, -4 }, { 14898, 10, -4 }, { -447, 10, -4 }, { 9899, 10, -4 }, { 24898, 10, -4 }, { 30245, 10, -4 }, { -5347, 10, -4 }, { -5547, 10, -4 }, { 25107, 10, -4 }, { -15346, 10, -4 }, { -15547, 10, -4 }, { -20446, 10, -4 }, { -2126, 10, -4 }, { -11261, 10, -4 }, { -30245, 10, -4 }, { 3699, 10, -4 }, { 36445, 10, -4 }, { -2185, 10, -4 }, { -251, 10, -3 }, { 28227, 10, -4 }, { -18708, 10, -4 }, { 2003, 10, -3 }, { -26646, 10, -4 }, { -874, 10, -3 }, { -16925, 10, -4 }, { -13783, 10, -4 }, { -30173, 10, -4 }, { -36445, 10, -4 }, { -30317, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 10, 13, 13, 16, 17, 18, 20, 21 }, aid2 { 9, 19, 9, 10, 16, 17, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 801, 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 2 }, { 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 '00000371C07BB0000000000000000000000000000001000000003040 80000000000000810000001E00140000000C0CC19806330682500400A803217654008208002022 000888013608D80C26A284311A80302024C01108A84780C0B00E00000100000000000000020000 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 "(3Z)-5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yli dene)-1,6-naphthyridin-2-one" }, { 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 "(3Z)-5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yli dene)-1,6-naphthyridin-2-one" }, { 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 "(3Z)-5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazo l-3-ylidene)-1,6-naphthyridin-2-one" }, { 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 "(3Z)-5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yli dene)-1,6-naphthyridin-2-one" }, { 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 "(3Z)-5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yli dene)-1,6-naphthyridin-2-one" }, { 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 "(3Z)-5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yli dene)-1,6-naphthyridin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18( 14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9,22H,1-2H3/b17-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WGYFOULGDSVRPD-VKAVYKQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 19, 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 "334.10659032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=C2C=C3C(=NC2=O)C=CN=C3C4=CC(=CC=C4)OC)NO1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=N/C(=C/2\C=C3C(=NC2=O)C=CN=C3C4=CC(=CC=C4)OC)/NO1" }, { 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 { 846, 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 "334.10659032" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }