PC-Compounds ::= { { id { id cid 46948469 }, 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 }, 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, 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, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 6, 10, 13, 13, 15, 32, 18, 24, 6, 7, 9, 8, 10, 11, 12, 13, 14, 26, 27, 17, 18, 14, 28, 29, 16, 30, 31, 19, 20, 21, 33, 34, 22, 35, 23, 36, 24, 37, 25, 38, 25, 39, 40, 41 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 72764, 10, -4 }, { 63301, 10, -4 }, { 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 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 88762, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 82083, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 848, 10, -2 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 40611, 10, -4 }, { 89796, 10, -4 }, { 63125, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 94828, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 84009, 10, -4 }, { 14631, 10, -4 } }, y { { 1171, 10, -4 }, { -15782, 10, -4 }, { -15782, 10, -4 }, { 43719, 10, -4 }, { 14218, 10, -4 }, { 4219, 10, -4 }, { 17266, 10, -4 }, { -781, 10, -4 }, { 19218, 10, -4 }, { 9219, 10, -4 }, { 26771, 10, -4 }, { 4219, 10, -4 }, { -10782, 10, -4 }, { 14218, 10, -4 }, { -25782, 10, -4 }, { -30782, 10, -4 }, { 28833, 10, -4 }, { 34214, 10, -4 }, { -40782, 10, -4 }, { -25782, 10, -4 }, { 38338, 10, -4 }, { -45782, 10, -4 }, { -30782, 10, -4 }, { 45782, 10, -4 }, { -40782, 10, -4 }, { 25418, 10, -4 }, { 9219, 10, -4 }, { 1119, 10, -4 }, { 17318, 10, -4 }, { -31608, 10, -4 }, { -24705, 10, -4 }, { -12682, 10, -4 }, { 24219, 10, -4 }, { 32936, 10, -4 }, { -43882, 10, -4 }, { -19582, 10, -4 }, { 39617, 10, -4 }, { -51982, 10, -4 }, { -27682, 10, -4 }, { 51675, 10, -4 }, { -43882, 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, 9, 11, 11, 12, 16, 16, 17, 19, 20, 21, 22, 23 }, aid2 { 6, 10, 18, 24, 6, 7, 9, 8, 10, 12, 14, 17, 18, 14, 19, 20, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 449, 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 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 8000000000004801FC00001E00100000000C04E19A063C86D2C81440A802B977D4008288203522 2008D8A13C6CD80C26FECCB59B863968E6E611C8E987BCD9F28E80000200000800000000040000 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-benzyl-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-(phenylmethyl)-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-benzyl-3-pyridin-3-yl-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 "N-benzyl-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-(phenylmethyl)-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-benzyl-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/C21H16N2O2/c24-21(23-12-15-6-2-1-3-7-15)18-10-4-9 -17-19(14-25-20(17)18)16-8-5-11-22-13-16/h1-11,13-14H,12H2,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBVAAPQQSAPCRU-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 { 37, 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 "328.121177757" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H16N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.4" }, { 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)CNC(=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)CNC(=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 "328.121177757" } }, count { heavy-atom 25, 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 } } }