PC-Compounds ::= { { id { id cid 51191865 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 20, 15, 15, 20, 34, 7, 22, 6, 14, 20, 8, 9, 12, 15, 13, 17, 11, 14, 26, 27, 18, 19, 16, 28, 16, 29, 30, 21, 31, 23, 32, 24, 33, 22, 35, 36, 25, 37, 25, 38, 39 }, order { single, single, double, single, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3618, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 5435, 10, -3 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 38968, 10, -4 }, { 34901, 10, -4 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 3309, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 5435, 10, -3 }, { 24955, 10, -4 }, { 40778, 10, -4 }, { 2809, 10, -3 }, { 63411, 10, -4 }, { 63411, 10, -4 }, { 20888, 10, -4 }, { 36711, 10, -4 }, { 26766, 10, -4 }, { 44108, 10, -4 }, { 43275, 10, -4 }, { 22721, 10, -4 }, { 3675, 10, -3 }, { 22721, 10, -4 }, { 54278, 10, -4 }, { 21311, 10, -4 }, { 46944, 10, -4 }, { 22721, 10, -4 }, { 68768, 10, -4 }, { 68768, 10, -4 }, { 14722, 10, -4 }, { 40355, 10, -4 }, { 24244, 10, -4 } }, y { { -3109, 10, -4 }, { 12769, 10, -4 }, { 12769, 10, -4 }, { 27423, 10, -4 }, { -12619, 10, -4 }, { -3109, 10, -4 }, { 32769, 10, -4 }, { 27769, 10, -4 }, { 42769, 10, -4 }, { -20709, 10, -4 }, { -29845, 10, -4 }, { 32769, 10, -4 }, { 47769, 10, -4 }, { -12619, 10, -4 }, { 17769, 10, -4 }, { 42769, 10, -4 }, { 48116, 10, -4 }, { -3089, 10, -3 }, { -37935, 10, -4 }, { 2769, 10, -4 }, { 42977, 10, -4 }, { 32561, 10, -4 }, { -40026, 10, -4 }, { -4707, 10, -3 }, { -48116, 10, -4 }, { -24176, 10, -4 }, { -16249, 10, -4 }, { 29669, 10, -4 }, { 53969, 10, -4 }, { 45869, 10, -4 }, { 54315, 10, -4 }, { -25874, 10, -4 }, { -37287, 10, -4 }, { 15869, 10, -4 }, { 46098, 10, -4 }, { 2944, 10, -3 }, { -40674, 10, -4 }, { -52086, 10, -4 }, { -5378, 10, -3 } }, 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, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 11, 11, 12, 13, 17, 18, 19, 21, 23, 24 }, aid2 { 14, 20, 7, 22, 6, 14, 20, 8, 9, 12, 13, 17, 18, 19, 16, 16, 21, 23, 24, 22, 25, 25 } } } } } }, 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 { 457, 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 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 '00000371C07BA0004000000000000000000000000001600000003C60 80000000000000B1FC00001E04180000000C08C1DE043DD0F2C81008AE03357774009280A27502 391DD8213864D88820FAE0DD91842188708902C8C9C71888C08E00000200000200000000040000 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-benzyl-1,3,4-thiadiazol-2-yl)quinoline-8-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-(phenylmethyl)-1,3,4-thiadiazol-2-yl]-8-quinolinecarb oxamide" }, { 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-benzyl-1,3,4-thiadiazol-2-yl)quinoline-8-carbo xamide" }, { 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-benzyl-1,3,4-thiadiazol-2-yl)quinoline-8-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-(phenylmethyl)-1,3,4-thiadiazol-2-yl]quinoline-8-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-benzyl-1,3,4-thiadiazol-2-yl)quinoline-8-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/C19H14N4OS/c24-18(15-10-4-8-14-9-5-11-20-17(14)15 )21-19-23-22-16(25-19)12-13-6-2-1-3-7-13/h1-11H,12H2,(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 "KLPZOGIZAQYHCH-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 { 38, 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 "346.08883226" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.4" }, { 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=C(C=C1)CC2=NN=C(S2)NC(=O)C3=CC=CC4=C3N=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=C(C=C1)CC2=NN=C(S2)NC(=O)C3=CC=CC4=C3N=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 { 96, 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 "346.08883226" } }, 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 } } }