PC-Compounds ::= { { id { id cid 52223696 }, 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, 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, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 22, 22, 22, 22, 24, 24, 24 }, aid2 { 21, 23, 16, 10, 20, 16, 21, 33, 6, 21, 23, 8, 9, 13, 10, 14, 12, 15, 11, 12, 16, 25, 17, 26, 19, 27, 18, 28, 18, 29, 30, 20, 31, 32, 23, 24, 34, 35, 36, 37, 38 }, order { single, single, double, single, double, single, single, single, single, double, double, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, 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 { { 63411, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 4723, 10, -3 }, { 50321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 465, 10, -2 }, { 29061, 10, -4 }, { 64421, 10, -4 }, { 4666, 10, -3 }, { 5548, 10, -3 }, { 64501, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 66198, 10, -4 }, { 60321, 10, -4 }, { 62131, 10, -4 }, { 6069, 10, -3 }, { 41095, 10, -4 }, { 29132, 10, -4 }, { 69754, 10, -4 }, { 55456, 10, -4 }, { 69882, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 71338, 10, -4 }, { 70505, 10, -4 }, { 56467, 10, -4 }, { 59609, 10, -4 }, { 67795, 10, -4 } }, y { { -19917, 10, -4 }, { -4039, 10, -4 }, { 10614, 10, -4 }, { -4039, 10, -4 }, { -19917, 10, -4 }, { -29428, 10, -4 }, { 30961, 10, -4 }, { 25961, 10, -4 }, { 25961, 10, -4 }, { 15961, 10, -4 }, { 10961, 10, -4 }, { 15961, 10, -4 }, { 41376, 10, -4 }, { 31307, 10, -4 }, { 31029, 10, -4 }, { 961, 10, -4 }, { 46653, 10, -4 }, { 41445, 10, -4 }, { 26169, 10, -4 }, { 15753, 10, -4 }, { -14039, 10, -4 }, { -37518, 10, -4 }, { -29428, 10, -4 }, { -46653, 10, -4 }, { 12861, 10, -4 }, { 44414, 10, -4 }, { 37507, 10, -4 }, { 27867, 10, -4 }, { 52853, 10, -4 }, { 44524, 10, -4 }, { 2929, 10, -3 }, { 12632, 10, -4 }, { -939, 10, -4 }, { -40985, 10, -4 }, { -33058, 10, -4 }, { -44132, 10, -4 }, { -52317, 10, -4 }, { -49175, 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 }, aid1 { 1, 1, 3, 3, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 13, 14, 15, 17, 19 }, aid2 { 21, 23, 10, 20, 6, 21, 23, 8, 9, 13, 10, 14, 12, 15, 11, 12, 17, 19, 18, 18, 20 } } } } } }, 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 { 462, 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 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 '00000371C07BA0004000000000000000000000000001600000003C60 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-ethyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carbo xamide" }, { 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-ethyl-1,3,4-thiadiazol-2-yl)-5-benzo[f]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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carbo xamide" }, { 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-ethyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carbo xamide" }, { 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-ethyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carbo xamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14N4OS/c1-2-15-21-22-18(24-15)20-17(23)14-10- 11-6-3-4-7-12(11)13-8-5-9-19-16(13)14/h3-10H,2H2,1H3,(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 "XJRBLTAHSKLTIE-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 { 39, 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 "334.08883226" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=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 "CCC1=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 "334.08883226" } }, 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 } } }