PC-Compounds ::= { { id { id cid 54685847 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24 }, aid2 { 22, 23, 16, 42, 17, 21, 8, 14, 17, 21, 22, 43, 22, 24, 9, 10, 11, 25, 26, 12, 16, 13, 27, 28, 13, 29, 30, 31, 32, 15, 33, 34, 19, 20, 35, 18, 18, 21, 36, 37, 38, 39, 40, 41, 24, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 82347, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 90437, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 92128, 10, -4 }, { 97128, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 55321, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 41291, 10, -4 }, { 72641, 10, -4 }, { 9465, 10, -3 }, { 103294, 10, -4 } }, y { { 25895, 10, -4 }, { 2595, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 11883, 10, -4 }, { 95, 10, -3 }, { -4397, 10, -4 }, { 1095, 10, -3 }, { 742, 10, -4 }, { 16297, 10, -4 }, { 11158, 10, -4 }, { -1405, 10, -3 }, { -1905, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { -2905, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 27974, 10, -4 }, { 19314, 10, -4 }, { -9187, 10, -4 }, { -9094, 10, -4 }, { 1803, 10, -4 }, { -5095, 10, -4 }, { 20994, 10, -4 }, { 21087, 10, -4 }, { 16995, 10, -4 }, { 10097, 10, -4 }, { -12973, 10, -4 }, { -19876, 10, -4 }, { -1285, 10, -3 }, { -2905, 10, -3 }, { -3525, 10, -3 }, { -2905, 10, -3 }, { -19419, 10, -4 }, { -1095, 10, -3 }, { -8681, 10, -4 }, { 2905, 10, -3 }, { 475, 10, -3 }, { 33638, 10, -4 }, { 18666, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 8, 10, 16, 17, 23 }, aid2 { 22, 23, 8, 17, 22, 24, 10, 16, 18, 18, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 612, 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 2 }, { 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 '00000371E07B30004000000000000000000000000001600000002040 00000000000000818000001E04100800000D0CC5C204AF9113C81208AC021577740080F0A9712A 3949480D18204888040A08C8000450000C870288912390C0200000000000000000000000000000 000000000000000000'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 "4-hydroxy-1-isobutyl-2-oxo-N-thiazol-2-yl-5,6,7,8-tetrahyd roquinoline-3-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 "4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(2-thiazolyl)-5,6,7,8 -tetrahydroquinoline-3-carboxamide" }, { 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 "4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2 -yl)-5,6,7,8-tetrahydroquinoline-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 "4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-5, 6,7,8-tetrahydroquinoline-3-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 "1-(2-methylpropyl)-4-oxidanyl-2-oxidanylidene-N-(1,3-thiaz ol-2-yl)-5,6,7,8-tetrahydroquinoline-3-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 "4-hydroxy-1-isobutyl-2-keto-N-thiazol-2-yl-5,6,7,8-tetrahy droquinoline-3-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/C17H21N3O3S/c1-10(2)9-20-12-6-4-3-5-11(12)14(21)1 3(16(20)23)15(22)19-17-18-7-8-24-17/h7-8,10,21H,3-6,9H2,1-2H3,(H,18,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVCZPWVOCYTUHE-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 "347.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H21N3O3S" }, { 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 "CC(C)CN1C2=C(CCCC2)C(=C(C1=O)C(=O)NC3=NC=CS3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CN1C2=C(CCCC2)C(=C(C1=O)C(=O)NC3=NC=CS3)O" }, { 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 { 111, 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 "347.13036271" } }, 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 } } }