PC-Compounds ::= { { id { id cid 52599078 }, 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, 43, 44, 45, 46, 47 }, 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, c, c, h, h, h, h, h, h, h, 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, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 26, 26, 27 }, aid2 { 17, 25, 22, 14, 27, 22, 25, 45, 6, 17, 25, 8, 9, 28, 29, 10, 30, 31, 17, 32, 33, 18, 34, 35, 12, 13, 19, 14, 21, 16, 20, 15, 16, 22, 36, 37, 38, 39, 23, 40, 24, 41, 26, 42, 24, 43, 44, 27, 46, 47 }, order { single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 63411, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 50321, 10, -4 }, { 4723, 10, -3 }, { 62131, 10, -4 }, { 68009, 10, -4 }, { 66198, 10, -4 }, { 63942, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 60321, 10, -4 }, { 69819, 10, -4 }, { 465, 10, -2 }, { 64421, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 5548, 10, -3 }, { 64501, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56991, 10, -4 }, { 57824, 10, -4 }, { 73149, 10, -4 }, { 72316, 10, -4 }, { 71338, 10, -4 }, { 70505, 10, -4 }, { 58802, 10, -4 }, { 59635, 10, -4 }, { 6069, 10, -3 }, { 64803, 10, -4 }, { 73464, 10, -4 }, { 74835, 10, -4 }, { 41095, 10, -4 }, { 69754, 10, -4 }, { 29132, 10, -4 }, { 55456, 10, -4 }, { 69882, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -7259, 10, -4 }, { 8619, 10, -4 }, { 23272, 10, -4 }, { 8619, 10, -4 }, { -1677, 10, -3 }, { -7259, 10, -4 }, { -33995, 10, -4 }, { -42086, 10, -4 }, { -2486, 10, -3 }, { -51221, 10, -4 }, { 43619, 10, -4 }, { 38619, 10, -4 }, { 38619, 10, -4 }, { 28619, 10, -4 }, { 23619, 10, -4 }, { 28619, 10, -4 }, { -1677, 10, -3 }, { -59311, 10, -4 }, { 54034, 10, -4 }, { 43687, 10, -4 }, { 43965, 10, -4 }, { 13619, 10, -4 }, { 59311, 10, -4 }, { 54103, 10, -4 }, { -1381, 10, -4 }, { 38827, 10, -4 }, { 2841, 10, -3 }, { -30528, 10, -4 }, { -38455, 10, -4 }, { -45553, 10, -4 }, { -37626, 10, -4 }, { -28327, 10, -4 }, { -204, 10, -2 }, { -47754, 10, -4 }, { -55681, 10, -4 }, { 25519, 10, -4 }, { -62956, 10, -4 }, { -64327, 10, -4 }, { -55667, 10, -4 }, { 57071, 10, -4 }, { 40525, 10, -4 }, { 50165, 10, -4 }, { 65511, 10, -4 }, { 57182, 10, -4 }, { 11719, 10, -4 }, { 41947, 10, -4 }, { 2529, 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 }, aid1 { 1, 1, 3, 3, 5, 5, 6, 11, 11, 11, 12, 12, 13, 13, 14, 15, 19, 20, 21, 23, 26 }, aid2 { 17, 25, 14, 27, 6, 17, 25, 12, 13, 19, 14, 21, 16, 20, 15, 16, 23, 24, 26, 24, 27 } } } } } }, 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 { 505, 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 6 }, { 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 '00000371E07BA0004000000000000000000000000001600000003C60 80000000000000F1FC00001E04180000000C08C1DE043FD0F2C81008AE03357774009280A27502 391DD8213864D88820FAE0DD91842188708902C8C9C71888C08EC8000240001200009000048000 240000000000000000'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-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carb oxamide" }, { 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-pentyl-1,3,4-thiadiazol-2-yl)-5-benzo[f]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-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline -5-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-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carb oxamide" }, { 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-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-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-amyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N4OS/c1-2-3-4-11-18-24-25-21(27-18)23-20(26 )17-13-14-8-5-6-9-15(14)16-10-7-12-22-19(16)17/h5-10,12-13H,2-4,11H2,1H3,(H,23 ,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZVMAPQFEPRPQGC-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 { 53, 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 "376.13578245" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1=NN=C(S1)NC(=O)C2=CC3=CC=CC=C3C4=C2N=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 "CCCCCC1=NN=C(S1)NC(=O)C2=CC3=CC=CC=C3C4=C2N=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 "376.13578245" } }, count { heavy-atom 27, 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 } } }