PC-Compounds ::= { { id { id cid 49792474 }, 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, h, 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, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 6, 14, 12, 9, 12, 34, 21, 26, 6, 8, 11, 7, 12, 13, 14, 15, 10, 27, 28, 16, 29, 30, 17, 31, 17, 32, 33, 18, 21, 19, 20, 35, 24, 36, 22, 37, 23, 38, 39, 25, 40, 25, 41, 26, 42, 43, 44 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, 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 { { 64103, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63638, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 69939, 10, -4 }, { 6721, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 80102, 10, -4 }, { 2866, 10, -3 }, { 73423, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 76139, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 81136, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 54465, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 86168, 10, -4 }, { 2866, 10, -3 }, { 75349, 10, -4 } }, y { { 8671, 10, -4 }, { -8281, 10, -4 }, { -8281, 10, -4 }, { 51219, 10, -4 }, { 21718, 10, -4 }, { 11718, 10, -4 }, { 6719, 10, -4 }, { 24766, 10, -4 }, { -18282, 10, -4 }, { -23282, 10, -4 }, { 26718, 10, -4 }, { -3281, 10, -4 }, { 11718, 10, -4 }, { 16718, 10, -4 }, { 34271, 10, -4 }, { -33282, 10, -4 }, { 21718, 10, -4 }, { 36333, 10, -4 }, { -38282, 10, -4 }, { -38282, 10, -4 }, { 41714, 10, -4 }, { -48282, 10, -4 }, { -48282, 10, -4 }, { 45838, 10, -4 }, { -53282, 10, -4 }, { 53282, 10, -4 }, { -24108, 10, -4 }, { -17205, 10, -4 }, { -17455, 10, -4 }, { -24358, 10, -4 }, { 32918, 10, -4 }, { 8619, 10, -4 }, { 16718, 10, -4 }, { -5181, 10, -4 }, { 24818, 10, -4 }, { 31719, 10, -4 }, { -35182, 10, -4 }, { -35182, 10, -4 }, { 40436, 10, -4 }, { -51382, 10, -4 }, { -51382, 10, -4 }, { 47117, 10, -4 }, { -59482, 10, -4 }, { 59175, 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, 4, 4, 5, 5, 5, 6, 7, 8, 11, 13, 15, 15, 16, 16, 18, 19, 20, 22, 23, 24 }, aid2 { 6, 14, 21, 26, 6, 8, 11, 7, 13, 14, 17, 17, 18, 21, 19, 20, 24, 22, 23, 25, 25, 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 { 463, 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 '00000371E07B30000000000000000000000000000001200000003C60 8000000000004801FC00001E00100000000C04E19A063C86D2C81440A802B977D4008288203522 2008D8A13C6CD80C26FECCB59B863968E6F611C8E987BCD9F28E80000200000800000000040000 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-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-3-pyridin-3-yl-1-benzofuran-7-car boxamide" }, { 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-phenylethyl)-3-pyridin-3-yl-1-benzofuran-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 "N-(2-phenylethyl)-3-pyridin-3-yl-1-benzofuran-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 "N-phenethyl-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/C22H18N2O2/c25-22(24-13-11-16-6-2-1-3-7-16)19-10- 4-9-18-20(15-26-21(18)19)17-8-5-12-23-14-17/h1-10,12,14-15H,11,13H2,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIVGDVHDXOCRFR-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 { 41, 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 "342.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { 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)CCNC(=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 "C1=CC=C(C=C1)CCNC(=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 { 551, 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 "342.136827821" } }, count { heavy-atom 26, 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 } } }