PC-Compounds ::= { { id { id cid 60159493 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 18, 18, 21, 21, 22, 23, 23, 24 }, aid2 { 19, 20, 15, 9, 13, 15, 19, 31, 6, 19, 20, 22, 24, 9, 11, 12, 14, 11, 13, 15, 25, 16, 26, 27, 17, 28, 17, 29, 30, 20, 21, 22, 23, 32, 33, 24, 34, 35 }, order { single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 82347, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 90437, 10, -4 }, { 97128, 10, -4 }, { 94385, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 96196, 10, -4 }, { 81301, 10, -4 }, { 92128, 10, -4 }, { 106141, 10, -4 }, { 90318, 10, -4 }, { 110208, 10, -4 }, { 10433, 10, -3 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 109785, 10, -4 }, { 84152, 10, -4 }, { 116374, 10, -4 }, { 106852, 10, -4 } }, y { { 403, 10, -4 }, { 458, 10, -4 }, { -29542, 10, -4 }, { -14542, 10, -4 }, { -13609, 10, -4 }, { -6178, 10, -4 }, { 28843, 10, -4 }, { -14542, 10, -4 }, { -24542, 10, -4 }, { -14542, 10, -4 }, { -9542, 10, -4 }, { -9195, 10, -4 }, { -24542, 10, -4 }, { -29889, 10, -4 }, { -9542, 10, -4 }, { -14334, 10, -4 }, { -2475, 10, -3 }, { 11618, 10, -4 }, { -9542, 10, -4 }, { 2482, 10, -4 }, { 12663, 10, -4 }, { 19708, 10, -4 }, { 21798, 10, -4 }, { 29889, 10, -4 }, { -3342, 10, -4 }, { -2996, 10, -4 }, { -27642, 10, -4 }, { -36088, 10, -4 }, { -11213, 10, -4 }, { -27871, 10, -4 }, { -20742, 10, -4 }, { 7647, 10, -4 }, { 1906, 10, -3 }, { 22447, 10, -4 }, { 35553, 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, 3, 3, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 14, 16, 18, 18, 21, 23 }, aid2 { 19, 20, 9, 13, 6, 19, 20, 22, 24, 9, 11, 12, 14, 11, 13, 16, 17, 17, 21, 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 { 451, 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 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 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 3 }, { 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 '00000371C07BA0004000000000000000000000000001600000003C58 80000000000000B1FE00001E04180000000C08C1DE043DD0F2C81008AE03357774009280A27502 391DD8213864D88820FAE0DD91842188708902C8C9C71889C09E00000000000200000000000000 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 "N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]quinoline-3-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-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-quinolinecarbo xamide" }, { 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-pyridin-3-yl-1,3,4-thiadiazol-2-yl)quinoline-3 -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-pyridin-3-yl-1,3,4-thiadiazol-2-yl)quinoline-3-carbox amide" }, { 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-pyridin-3-yl-1,3,4-thiadiazol-2-yl)quinoline-3-carbox amide" }, { 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-(3-pyridyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H11N5OS/c23-15(13-8-11-4-1-2-6-14(11)19-10-13) 20-17-22-21-16(24-17)12-5-3-7-18-9-12/h1-10H,(H,20,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IYMREESLWLFBLP-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 { 24, 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 "333.06843116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { 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=C2C(=C1)C=C(C=N2)C(=O)NC3=NN=C(S3)C4=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=C2C(=C1)C=C(C=N2)C(=O)NC3=NN=C(S3)C4=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 { 109, 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 "333.06843116" } }, 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 } } }