PC-Compounds ::= { { id { id cid 56502810 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29 }, aid2 { 22, 23, 28, 29, 16, 11, 12, 16, 22, 35, 21, 26, 8, 22, 23, 10, 11, 14, 13, 16, 17, 13, 15, 30, 18, 31, 20, 21, 19, 32, 19, 33, 34, 25, 36, 37, 24, 27, 28, 26, 38, 40, 29, 39, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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, 39, 40, 41, 42 }, conformers { { x { { 4723, 10, -3 }, { 31353, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 63411, 10, -4 }, { 60321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 50321, 10, -4 }, { 44443, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 47533, 10, -4 }, { 34443, 10, -4 }, { 39443, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 5343, 10, -3 }, { 86671, 10, -4 }, { 30798, 10, -4 }, { 39443, 10, -4 } }, y { { 16444, 10, -4 }, { 43556, 10, -4 }, { 566, 10, -4 }, { -34434, 10, -4 }, { 566, 10, -4 }, { -34434, 10, -4 }, { 16444, 10, -4 }, { 25955, 10, -4 }, { -19434, 10, -4 }, { -14434, 10, -4 }, { -29434, 10, -4 }, { -29434, 10, -4 }, { -19434, 10, -4 }, { -14087, 10, -4 }, { -34434, 10, -4 }, { -4434, 10, -4 }, { -3478, 10, -3 }, { -19225, 10, -4 }, { -29642, 10, -4 }, { -44434, 10, -4 }, { -29434, 10, -4 }, { 10566, 10, -4 }, { 25955, 10, -4 }, { 34045, 10, -4 }, { -49434, 10, -4 }, { -44434, 10, -4 }, { 43556, 10, -4 }, { 34045, 10, -4 }, { 49434, 10, -4 }, { -16334, 10, -4 }, { -7887, 10, -4 }, { -4098, 10, -3 }, { -16105, 10, -4 }, { -32762, 10, -4 }, { -2534, 10, -4 }, { -47534, 10, -4 }, { -23234, 10, -4 }, { -55634, 10, -4 }, { 45472, 10, -4 }, { -47534, 10, -4 }, { 29029, 10, -4 }, { 55634, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 12, 14, 15, 15, 17, 18, 20, 24, 24, 25, 27 }, aid2 { 22, 23, 28, 29, 11, 12, 21, 26, 8, 22, 23, 10, 11, 14, 13, 17, 13, 18, 20, 21, 19, 19, 25, 27, 28, 26, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 581, 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 7 }, { 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 '00000371C07BA0006000000000000000000000000001624000003C58 80000000000000B1FE00001E04180000000C08C5DE04BDD1F2C81008AE03357774009380A2750A 395DD8393864D88820F2E0DD91842108708902E8C9871C88C08E80000000000200000000000000 040000000000000000'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 "2-(3-pyridyl)-N-[5-(3-thienyl)-1,3,4-thiadiazol-2-yl]quino line-4-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 "2-(3-pyridinyl)-N-[5-(3-thiophenyl)-1,3,4-thiadiazol-2-yl] -4-quinolinecarboxamide" }, { 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 "2-pyridin-3-yl-N-(5-thiophen-3-yl-1,3,4-thiadiazol- 2-yl)quinoline-4-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 "2-pyridin-3-yl-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)qu inoline-4-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 "2-pyridin-3-yl-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)qu inoline-4-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 "2-(3-pyridyl)-N-[5-(3-thienyl)-1,3,4-thiadiazol-2-yl]cinch oninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H13N5OS2/c27-19(24-21-26-25-20(29-21)14-7-9-28 -12-14)16-10-18(13-4-3-8-22-11-13)23-17-6-2-1-5-15(16)17/h1-12H,(H,24,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWACQEKYVULTJV-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 "415.05615240" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H13N5OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { 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=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)NC4=NN=C(S4)C5=CS C=C5" }, { 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=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)NC4=NN=C(S4)C5=CS C=C5" }, { 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 { 137, 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 "415.05615240" } }, 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 } } }