PC-Compounds ::= { { id { id cid 49790612 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 18, 24, 7, 11, 14, 14, 16, 31, 19, 23, 7, 8, 10, 9, 11, 12, 13, 14, 15, 25, 26, 17, 19, 15, 27, 28, 18, 29, 30, 21, 32, 20, 33, 22, 34, 23, 35, 24, 36, 37, 38 }, order { single, single, 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, single, double, 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 }, conformers { { x { { 34782, 10, -4 }, { 7127, 10, -3 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 70804, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 7127, 10, -3 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 77106, 10, -4 }, { 74376, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 84161, 10, -4 }, { 35827, 10, -4 }, { 67698, 10, -4 }, { 26691, 10, -4 }, { 87268, 10, -4 }, { 2, 10, 0 }, { 8059, 10, -3 }, { 25, 10, -1 }, { 53147, 10, -4 }, { 83306, 10, -4 }, { 39118, 10, -4 }, { 39118, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 39118, 10, -4 }, { 88302, 10, -4 }, { 61631, 10, -4 }, { 25402, 10, -4 }, { 93335, 10, -4 }, { 13834, 10, -4 }, { 82516, 10, -4 }, { 22478, 10, -4 } }, y { { -42214, 10, -4 }, { -317, 10, -4 }, { -17269, 10, -4 }, { -17269, 10, -4 }, { 42231, 10, -4 }, { 12731, 10, -4 }, { 2731, 10, -4 }, { 15778, 10, -4 }, { -2269, 10, -4 }, { 17731, 10, -4 }, { 7731, 10, -4 }, { 25283, 10, -4 }, { 2731, 10, -4 }, { -12269, 10, -4 }, { 12731, 10, -4 }, { -27269, 10, -4 }, { 27345, 10, -4 }, { -32269, 10, -4 }, { 32726, 10, -4 }, { -28202, 10, -4 }, { 36851, 10, -4 }, { -35633, 10, -4 }, { 44294, 10, -4 }, { -44294, 10, -4 }, { 23931, 10, -4 }, { 7731, 10, -4 }, { -369, 10, -4 }, { 15831, 10, -4 }, { -33095, 10, -4 }, { -26193, 10, -4 }, { -14169, 10, -4 }, { 22731, 10, -4 }, { 31448, 10, -4 }, { -22137, 10, -4 }, { 38129, 10, -4 }, { -34985, 10, -4 }, { 50187, 10, -4 }, { -49958, 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 }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 6, 7, 8, 9, 10, 12, 12, 13, 17, 18, 20, 21, 22 }, aid2 { 18, 24, 7, 11, 19, 23, 7, 8, 10, 9, 11, 13, 15, 17, 19, 15, 21, 20, 22, 23, 24 } } } } } }, 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 { 447, 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 '00000371C07B30004000000000000000000000000001224000003C40 0000000000004801FE00001E04100000000C04E5DA06BC87D2C81448AC02B977D4008388A0352A 3048D8B93C6CD80C26FEECB59B863968E6E611E8E987BCD9F28E80000200000800000000040000 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 "3-(3-pyridyl)-N-(2-thienylmethyl)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 "3-(3-pyridinyl)-N-(thiophen-2-ylmethyl)-7-benzofurancarbox amide" }, { 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 "3-pyridin-3-yl-N-(thiophen-2-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 "3-pyridin-3-yl-N-(thiophen-2-ylmethyl)-1-benzofuran-7-carb oxamide" }, { 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 "3-pyridin-3-yl-N-(thiophen-2-ylmethyl)-1-benzofuran-7-carb oxamide" }, { 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 "3-(3-pyridyl)-N-(2-thenyl)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/C19H14N2O2S/c22-19(21-11-14-5-3-9-24-14)16-7-1-6- 15-17(12-23-18(15)16)13-4-2-8-20-10-13/h1-10,12H,11H2,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NJGAECRLLFCITD-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 "334.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C(=C1)C(=O)NCC3=CC=CS3)OC=C2C4=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=CC2=C(C(=C1)C(=O)NCC3=CC=CS3)OC=C2C4=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 { 834, 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 "334.07759887" } }, count { heavy-atom 24, 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 } } }