PC-Compounds ::= { { id { id cid 49790754 }, 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 }, 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, c, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 9, 18, 21, 26, 16, 16, 22, 39, 27, 28, 7, 8, 11, 9, 14, 12, 15, 10, 13, 16, 13, 29, 17, 19, 30, 18, 31, 20, 32, 21, 33, 34, 35, 36, 37, 21, 38, 23, 40, 41, 24, 25, 27, 42, 28, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 72764, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 7469, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 848, 10, -2 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -8047, 10, -4 }, { 5, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -5, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 8047, 10, -4 }, { 25, 10, -1 }, { -2, 10, 0 }, { 35, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { 55, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { 81, 10, -2 }, { -81, 10, -2 }, { 1394, 10, -3 }, { 219, 10, -2 }, { 381, 10, -2 }, { 0, 10, 0 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 381, 10, -2 }, { -219, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -288, 10, -2 }, { -531, 10, -2 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 }, { -369, 10, -2 }, { -612, 10, -2 } }, 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, 7, 7, 8, 8, 9, 10, 11, 12, 14, 15, 17, 20, 23, 23, 24, 25 }, aid2 { 9, 18, 27, 28, 7, 11, 9, 14, 12, 15, 10, 13, 13, 17, 18, 20, 21, 21, 24, 25, 27, 28 } } } } } }, 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 { 522, 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 5 }, { 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 8000000000004801FC00001E00100000000C04E19A063E86D2C81440A802B977D4008288203522 2008D8A13E6CD80C267ECCB59B863968E6E611C8E98798C8F08EE000030000180000C000060000 300000000000000000'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 "4-(4-methoxy-2-methyl-phenyl)-N-(4-pyridylmethyl)benzofura n-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 "4-(4-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-7-benz ofurancarboxamide" }, { 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 "4-(4-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl) -1-benzofuran-7-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 "4-(4-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benz ofuran-7-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 "4-(4-methoxy-2-methyl-phenyl)-N-(pyridin-4-ylmethyl)-1-ben zofuran-7-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 "4-(4-methoxy-2-methyl-phenyl)-N-(4-pyridylmethyl)benzofura n-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/C23H20N2O3/c1-15-13-17(27-2)3-4-18(15)19-5-6-21(2 2-20(19)9-12-28-22)23(26)25-14-16-7-10-24-11-8-16/h3-13H,14H2,1-2H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QDEWULRZKVELIX-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OC)C2=C3C=COC3=C(C=C2)C(=O)NCC4=CC=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OC)C2=C3C=COC3=C(C=C2)C(=O)NCC4=CC=NC=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 { 644, 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 "372.14739250" } }, 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 } } }