PC-Compounds ::= { { id { id cid 647091 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 14, 21, 15, 22, 13, 16, 8, 13, 25, 9, 16, 27, 9, 12, 10, 12, 11, 11, 23, 24, 26, 14, 17, 16, 18, 19, 28, 20, 29, 21, 30, 22, 31, 32, 33 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 114244, 10, -4 }, { 34782, 10, -4 }, { 96448, 10, -4 }, { 44487, 10, -4 }, { 87788, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 105109, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 106154, 10, -4 }, { 26691, 10, -4 }, { 115936, 10, -4 }, { 2, 10, 0 }, { 120936, 10, -4 }, { 25, 10, -1 }, { 70468, 10, -4 }, { 56438, 10, -4 }, { 87788, 10, -4 }, { 84497, 10, -4 }, { 53147, 10, -4 }, { 101547, 10, -4 }, { 25402, 10, -4 }, { 118457, 10, -4 }, { 13834, 10, -4 }, { 127102, 10, -4 }, { 22478, 10, -4 } }, y { { 5933, 10, -4 }, { -19945, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 19945, 10, -4 }, { -5933, 10, -4 }, { 22024, 10, -4 }, { -13364, 10, -4 }, { 13364, 10, -4 }, { -22024, 10, -4 }, { 162, 10, -2 }, { 81, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 }, { -162, 10, -2 }, { 24094, 10, -4 }, { 132, 10, -4 }, { 27688, 10, -4 }, { -12716, 10, -4 }, { 12716, 10, -4 }, { -27688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 8, 8, 9, 10, 14, 15, 17, 18, 19, 20 }, aid2 { 14, 21, 15, 22, 9, 12, 10, 12, 11, 11, 17, 18, 19, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 421, 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 5 }, { 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 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 '00000371C07330004000000000000000000000000001224000002C00 0000000000000001F800001E0410000000080CE5D206BDF592C81448AC00BF77F4028388A9353A 3049D839FE7CD88E66F2E4BDBF973928ECD513F8E9A69817020000000000000000000000000000 000000000000000000'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-[5-(thiophene-2-carbonylamino)-2-pyridyl]furan-2-carboxa mide" }, { 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-[5-[[oxo(thiophen-2-yl)methyl]amino]-2-pyridinyl]-2-fura ncarboxamide" }, { 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-[5-(thiophene-2-carbonylamino)pyridin-2-yl]furan- 2-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-[5-(thiophene-2-carbonylamino)pyridin-2-yl]furan-2-carbo xamide" }, { 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-[5-(thiophen-2-ylcarbonylamino)pyridin-2-yl]furan-2-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 "N-[5-(2-thenoylamino)-2-pyridyl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H11N3O3S/c19-14(11-3-1-7-21-11)18-13-6-5-10(9- 16-13)17-15(20)12-4-2-8-22-12/h1-9H,(H,17,20)(H,16,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NMCUOQSDFBGTMF-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 { 23, 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 "313.05211239" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)C(=O)NC2=NC=C(C=C2)NC(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)C(=O)NC2=NC=C(C=C2)NC(=O)C3=CC=CS3" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.05211239" } }, count { heavy-atom 22, 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 } } }