PC-Compounds ::= { { id { id cid 54677080 }, 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, 48 }, 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, c, h, h, 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, 25, 25, 25 }, aid2 { 22, 24, 16, 43, 17, 21, 8, 14, 17, 21, 22, 44, 22, 23, 9, 10, 11, 26, 27, 12, 16, 13, 28, 29, 13, 30, 31, 32, 33, 15, 34, 35, 19, 20, 36, 18, 18, 21, 37, 38, 39, 40, 41, 42, 24, 25, 45, 46, 47, 48 }, 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, 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, 48 }, conformers { { x { { 90437, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 82347, 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 }, { 96196, 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 }, { 49951, 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 }, { 103294, 10, -4 }, { 101859, 10, -4 }, { 98717, 10, -4 }, { 90532, 10, -4 } }, y { { 7853, 10, -4 }, { 2192, 10, -3 }, { -808, 10, -3 }, { 2192, 10, -3 }, { -808, 10, -3 }, { 692, 10, -3 }, { 21865, 10, -4 }, { -308, 10, -3 }, { -8427, 10, -4 }, { 692, 10, -3 }, { -3288, 10, -4 }, { 12267, 10, -4 }, { 7128, 10, -4 }, { -1808, 10, -3 }, { -2308, 10, -3 }, { 1192, 10, -3 }, { -308, 10, -3 }, { 692, 10, -3 }, { -3308, 10, -3 }, { -1808, 10, -3 }, { 1192, 10, -3 }, { 1192, 10, -3 }, { 23944, 10, -4 }, { 15284, 10, -4 }, { 3308, 10, -3 }, { -13217, 10, -4 }, { -13124, 10, -4 }, { -2227, 10, -4 }, { -9125, 10, -4 }, { 16965, 10, -4 }, { 17057, 10, -4 }, { 12965, 10, -4 }, { 6067, 10, -4 }, { -17003, 10, -4 }, { -23906, 10, -4 }, { -2618, 10, -3 }, { -3308, 10, -3 }, { -3928, 10, -3 }, { -3308, 10, -3 }, { -23449, 10, -4 }, { -1498, 10, -3 }, { -1271, 10, -3 }, { 2502, 10, -3 }, { 72, 10, -3 }, { 14636, 10, -4 }, { 30558, 10, -4 }, { 38744, 10, -4 }, { 35602, 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, 24, 8, 17, 22, 23, 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 { 642, 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 00000000000000818000001E04100800000D0CC5D604A39113C81208AC030572740080F0A9612A 3901081518204888040A28C9000450000C870288912390C0200000000000000000000000000000 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-N-(4-methylthiazol-2-yl)-2-oxo-5,6,7, 8-tetrahydroquinoline-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)-N-(4-methyl-2-thiazolyl)-2-ox o-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)-N-(4-methyl-1,3-thiazo l-2-yl)-2-oxo-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)-N-(4-methyl-1,3-thiazol-2-yl) -2-oxo-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)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxidany l-2-oxidanylidene-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-(4-methylthiazol-2-yl)-5,6,7 ,8-tetrahydroquinoline-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/C18H23N3O3S/c1-10(2)8-21-13-7-5-4-6-12(13)15(22)1 4(17(21)24)16(23)20-18-19-11(3)9-25-18/h9-10,22H,4-8H2,1-3H3,(H,19,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YMZKZLDERWRGNO-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 { 32, 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 "361.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)NC(=O)C2=C(C3=C(CCCC3)N(C2=O)CC(C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)NC(=O)C2=C(C3=C(CCCC3)N(C2=O)CC(C)C)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 "361.14601278" } }, 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 } } }