PC-Compounds ::= { { id { id cid 53534834 }, 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, n, n, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 21, 24, 16, 10, 11, 16, 21, 31, 20, 23, 7, 21, 24, 9, 10, 13, 12, 16, 15, 12, 14, 26, 17, 27, 19, 20, 18, 28, 18, 29, 30, 22, 32, 33, 23, 34, 35, 25, 36, 37, 38 }, order { 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, 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 }, conformers { { x { { 4723, 10, -3 }, { 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 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 50321, 10, -4 }, { 44443, 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 }, { 86671, 10, -4 }, { 49459, 10, -4 }, { 40799, 10, -4 }, { 39427, 10, -4 } }, y { { 24139, 10, -4 }, { 8261, 10, -4 }, { -26739, 10, -4 }, { 8261, 10, -4 }, { -26739, 10, -4 }, { 24139, 10, -4 }, { 33649, 10, -4 }, { -11739, 10, -4 }, { -6739, 10, -4 }, { -21739, 10, -4 }, { -21739, 10, -4 }, { -11739, 10, -4 }, { -6393, 10, -4 }, { -26739, 10, -4 }, { -27086, 10, -4 }, { 3261, 10, -4 }, { -11531, 10, -4 }, { -21947, 10, -4 }, { -36739, 10, -4 }, { -21739, 10, -4 }, { 18261, 10, -4 }, { -41739, 10, -4 }, { -36739, 10, -4 }, { 33649, 10, -4 }, { 41739, 10, -4 }, { -8639, 10, -4 }, { -193, 10, -4 }, { -33286, 10, -4 }, { -841, 10, -3 }, { -25068, 10, -4 }, { 5161, 10, -4 }, { -39839, 10, -4 }, { -15539, 10, -4 }, { -47939, 10, -4 }, { -39839, 10, -4 }, { 45384, 10, -4 }, { 46755, 10, -4 }, { 38095, 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, 6, 7, 8, 8, 8, 9, 10, 11, 13, 14, 14, 15, 17, 19, 22 }, aid2 { 21, 24, 10, 11, 20, 23, 7, 21, 24, 9, 10, 13, 12, 15, 12, 17, 19, 20, 18, 18, 22, 23 } } } } } }, 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 { 478, 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 80000000000000B1FE00001E04180000000C08C1DE043FD0F2C81008AE03357774009280A27502 391DD8213864D88820F2C0DD91842108708902C8C9871C88C08E80000000000200000000000000 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-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)quinoline- 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 "N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridinyl)-4-quino linecarboxamide" }, { 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-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylqu inoline-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 "N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylquinoline -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 "N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-yl-quinolin e-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 "N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)cinchonina 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/C18H13N5OS/c1-11-22-23-18(25-11)21-17(24)14-9-16( 12-5-4-8-19-10-12)20-15-7-3-2-6-13(14)15/h2-10H,1H3,(H,21,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RRCJJAXLAUQBDG-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 { 28, 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 "347.08408123" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)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 "CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)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 "347.08408123" } }, count { heavy-atom 25, 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 } } }