PC-Compounds ::= { { id { id cid 46948262 }, 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 }, element { s, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29 }, aid2 { 4, 5, 7, 28, 10, 14, 17, 17, 19, 34, 20, 38, 24, 29, 10, 11, 13, 12, 14, 15, 16, 17, 18, 30, 31, 22, 24, 18, 32, 33, 21, 23, 21, 25, 35, 27, 36, 26, 37, 39, 26, 40, 41, 29, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, 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, 45, 46 }, conformers { { x { { 45981, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54978, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 5855, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 2, 10, 0 }, { 51871, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 45981, 10, -4 }, { 64763, 10, -4 }, { 3732, 10, -3 }, { 67479, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 72475, 10, -4 }, { 14631, 10, -4 }, { 5135, 10, -3 }, { 45804, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 77508, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 66689, 10, -4 } }, y { { -45782, 10, -4 }, { 11171, 10, -4 }, { -5781, 10, -4 }, { -45782, 10, -4 }, { -45782, 10, -4 }, { -5781, 10, -4 }, { -35782, 10, -4 }, { 53719, 10, -4 }, { 24218, 10, -4 }, { 14218, 10, -4 }, { 27266, 10, -4 }, { 9219, 10, -4 }, { 29218, 10, -4 }, { 19218, 10, -4 }, { 36771, 10, -4 }, { 14218, 10, -4 }, { -781, 10, -4 }, { 24218, 10, -4 }, { -15782, 10, -4 }, { -30782, 10, -4 }, { -20782, 10, -4 }, { 38833, 10, -4 }, { -20782, 10, -4 }, { 44214, 10, -4 }, { -35782, 10, -4 }, { -30782, 10, -4 }, { 48338, 10, -4 }, { -55782, 10, -4 }, { 55782, 10, -4 }, { 35418, 10, -4 }, { 19218, 10, -4 }, { 11118, 10, -4 }, { 27318, 10, -4 }, { -2681, 10, -4 }, { -17682, 10, -4 }, { 34219, 10, -4 }, { -17682, 10, -4 }, { -32682, 10, -4 }, { 42936, 10, -4 }, { -41982, 10, -4 }, { -33882, 10, -4 }, { 49617, 10, -4 }, { -55782, 10, -4 }, { -61982, 10, -4 }, { -55782, 10, -4 }, { 61675, 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 { 2, 2, 8, 8, 9, 9, 9, 10, 11, 12, 13, 15, 15, 16, 19, 19, 20, 20, 22, 23, 25, 27 }, aid2 { 10, 14, 24, 29, 10, 11, 13, 12, 14, 16, 18, 22, 24, 18, 21, 23, 21, 25, 27, 26, 26, 29 } } } } } }, 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 { 68, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 '00000371E07B38004000000000000000000000000001200000003C60 8000000000004801FC00001E04104000000C0CE19A06BEC6D2C81442A802BD77D4708288203522 2008D8213C6CD80C26FECCF5DB863968E6F411C8E987BCD9F28E80000200040800000000040008 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-[3-(methanesulfonamido)phenyl]-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-[3-(methanesulfonamido)phenyl]-3-(3-pyridinyl)-7-benzofu rancarboxamide" }, { 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-[3-(methanesulfonamido)phenyl]-3-pyridin-3-yl-1-b enzofuran-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-[3-(methanesulfonamido)phenyl]-3-pyridin-3-yl-1-benzofur an-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-[3-(methylsulfonylamino)phenyl]-3-pyridin-3-yl-1-benzofu ran-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-[3-(methanesulfonamido)phenyl]-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/C21H17N3O4S/c1-29(26,27)24-16-7-2-6-15(11-16)23-2 1(25)18-9-3-8-17-19(13-28-20(17)18)14-5-4-10-22-12-14/h2-13,24H,1H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHFKYCFSRWICTL-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 { 27, 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 "407.09397721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)NC1=CC=CC(=C1)NC(=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 "CS(=O)(=O)NC1=CC=CC(=C1)NC(=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 { 11, 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 "407.09397721" } }, count { heavy-atom 29, 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 } } }