PC-Compounds ::= { { id { id cid 46948697 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 7, 11, 15, 25, 15, 16, 32, 18, 26, 7, 8, 10, 9, 11, 12, 13, 15, 14, 28, 29, 17, 18, 14, 30, 31, 19, 21, 23, 33, 34, 20, 35, 22, 25, 24, 36, 24, 37, 26, 39, 38, 27, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 72764, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 72298, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 7587, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 88762, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 82083, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 848, 10, -2 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 89796, 10, -4 }, { 63125, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 94828, 10, -4 }, { 84009, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 6171, 10, -4 }, { -10782, 10, -4 }, { -35782, 10, -4 }, { -10782, 10, -4 }, { 48719, 10, -4 }, { 19218, 10, -4 }, { 9219, 10, -4 }, { 22266, 10, -4 }, { 4219, 10, -4 }, { 24218, 10, -4 }, { 14218, 10, -4 }, { 31771, 10, -4 }, { 9219, 10, -4 }, { 19218, 10, -4 }, { -5781, 10, -4 }, { -20782, 10, -4 }, { 33833, 10, -4 }, { 39214, 10, -4 }, { -25782, 10, -4 }, { -35782, 10, -4 }, { -25782, 10, -4 }, { -40782, 10, -4 }, { 43338, 10, -4 }, { -35782, 10, -4 }, { -40782, 10, -4 }, { 50782, 10, -4 }, { -50782, 10, -4 }, { 30418, 10, -4 }, { 14218, 10, -4 }, { 6119, 10, -4 }, { 22318, 10, -4 }, { -7681, 10, -4 }, { 29219, 10, -4 }, { 37936, 10, -4 }, { -22682, 10, -4 }, { -22682, 10, -4 }, { -46982, 10, -4 }, { -38882, 10, -4 }, { 44617, 10, -4 }, { 56675, 10, -4 }, { -50782, 10, -4 }, { -56982, 10, -4 }, { -50782, 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 }, aid1 { 1, 1, 5, 5, 6, 6, 6, 7, 8, 9, 10, 12, 12, 13, 16, 16, 17, 19, 20, 21, 22, 23 }, aid2 { 7, 11, 18, 26, 7, 8, 10, 9, 11, 13, 14, 17, 18, 14, 19, 21, 23, 20, 22, 24, 24, 26 } } } } } }, 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 { 552, 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001200000003C60 8000000000004801FC00001E00100000000C0CE19A063EC6D2C81440A802BD77D4008288203522 2008D8213C6CD80C26FECCB59B863968E6F411C8E987BCD9F28E80000240000800000000048000 100000000000000000'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-(3-acetylphenyl)-3-(3-pyridyl)benzofuran-7-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-(3-acetylphenyl)-3-(3-pyridinyl)-7-benzofurancarboxamide" }, { 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-(3-acetylphenyl)-3-pyridin-3-yl-1-benzofuran-7-ca rboxamide" }, { 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-(3-acetylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxami de" }, { 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-(3-ethanoylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxa mide" }, { 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-(3-acetylphenyl)-3-(3-pyridyl)benzofuran-7-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/C22H16N2O3/c1-14(25)15-5-2-7-17(11-15)24-22(26)19 -9-3-8-18-20(13-27-21(18)19)16-6-4-10-23-12-16/h2-13H,1H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NNMHIAXSBVDKSB-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 { 34, 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 "356.11609238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.4" }, { 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)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4" }, { 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)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4" }, { 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 { 722, 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 "356.11609238" } }, count { heavy-atom 27, 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 } } }