PC-Compounds ::= { { id { id cid 46913220 }, 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 }, 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, c, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 20, 13, 6, 11, 12, 7, 13, 29, 12, 18, 7, 8, 26, 27, 28, 9, 10, 16, 30, 17, 31, 18, 32, 33, 14, 19, 19, 20, 22, 21, 34, 21, 35, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 108007, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 98497, 10, -4 }, { 98497, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 108007, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 85719, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 96581, 10, -4 }, { 96581, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 113023, 10, -4 }, { 48709, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 8603, 10, -4 }, { 25311, 10, -4 }, { -67, 10, -3 }, { 799, 10, -3 }, { -567, 10, -3 }, { -67, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 742, 10, -3 }, { -876, 10, -3 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 21651, 10, -4 }, { -1799, 10, -3 }, { -26651, 10, -4 }, { 433, 10, -3 }, { 24698, 10, -4 }, { 11651, 10, -4 }, { -26651, 10, -4 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 4699, 10, -4 }, { 10111, 10, -4 }, { 14096, 10, -4 }, { 2621, 10, -4 }, { -3961, 10, -4 }, { -1799, 10, -3 }, { 13317, 10, -4 }, { -14657, 10, -4 }, { -1799, 10, -3 }, { -3202, 10, -3 }, { 7974, 10, -4 }, { 30591, 10, -4 }, { -3202, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 24751, 10, -4 }, { 8551, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 5, 5, 6, 8, 8, 9, 10, 11, 14, 15, 15, 15, 16, 17, 20, 22, 23, 24 }, aid2 { 14, 20, 11, 12, 12, 18, 7, 9, 10, 16, 17, 18, 19, 19, 20, 22, 21, 21, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 452, 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 3 }, { 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 '00000371E07B30000000000000000000000000000001624000003060 0000000000004801FC00001E00100000000C2CC19A043D96D7CC1440A802B177740282882D3532 A009C881DE3CC88E6E3284BD3F973928ECD61398A9A798DFA2EE00000000000800000000000000 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-(2-imidazol-1-yl-2-phenyl-ethyl)benzofuran-2-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-[2-(1-imidazolyl)-2-phenylethyl]-2-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-(2-imidazol-1-yl-2-phenylethyl)-1-benzofuran-2-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-(2-imidazol-1-yl-2-phenylethyl)-1-benzofuran-2-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-(2-imidazol-1-yl-2-phenyl-ethyl)-1-benzofuran-2-carboxam ide" }, { 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-(2-imidazol-1-yl-2-phenyl-ethyl)coumarilamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17N3O2/c24-20(19-12-16-8-4-5-9-18(16)25-19)22 -13-17(23-11-10-21-14-23)15-6-2-1-3-7-15/h1-12,14,17H,13H2,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IIVYMYBROOALQO-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 "331.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3O2)N4C=CN=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3O2)N4C=CN=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 { 601, 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 "331.132076794" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }