PC-Compounds ::= { { id { id cid 54687870 }, 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, 49, 50, 51, 52 }, element { o, o, o, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 14, 45, 11, 17, 23, 28, 7, 8, 11, 17, 21, 42, 9, 29, 30, 10, 15, 13, 31, 32, 14, 16, 12, 14, 17, 18, 33, 34, 19, 35, 20, 36, 37, 38, 39, 20, 40, 41, 22, 43, 44, 23, 24, 25, 26, 46, 27, 47, 27, 48, 49, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, 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, 49, 50, 51, 52 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 41291, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 112651, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 } }, y { { 2845, 10, -3 }, { -155, 10, -3 }, { 2845, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { -1155, 10, -3 }, { 345, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -2655, 10, -3 }, { 1845, 10, -3 }, { -1897, 10, -4 }, { 18797, 10, -4 }, { 1845, 10, -3 }, { -3155, 10, -3 }, { 3242, 10, -4 }, { 13658, 10, -4 }, { 1845, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { -10473, 10, -4 }, { -17376, 10, -4 }, { -17627, 10, -4 }, { -10724, 10, -4 }, { -25473, 10, -4 }, { -32376, 10, -4 }, { -8096, 10, -4 }, { 24996, 10, -4 }, { -36919, 10, -4 }, { -3465, 10, -3 }, { -26181, 10, -4 }, { 121, 10, -4 }, { 16779, 10, -4 }, { 725, 10, -3 }, { 232, 10, -2 }, { 232, 10, -2 }, { 3155, 10, -3 }, { 2465, 10, -3 }, { -775, 10, -3 }, { 1655, 10, -3 }, { 35, 10, -3 }, { -1155, 10, -3 }, { -1775, 10, -3 }, { -1155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 10, 10, 11, 12, 15, 16, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 8, 11, 10, 15, 14, 16, 12, 14, 19, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 603, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000000000000000000000000000000000000003060 80000000000000814000001E00100800000C0CC1980632C683C006008802255250008208002122 000888810E6CC80C262ACCF19B84702866C611C8F90790C0200E00000000000A00000000000000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-quinol ine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-3-quin olinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxoquinoli ne-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-N-[(2-methoxyphenyl)methyl]-4-oxidanyl-2-oxidanyli dene-quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-4-hydroxy-2-keto-N-o-anisyl-quinoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24N2O4/c1-3-4-13-24-17-11-7-6-10-16(17)20(25) 19(22(24)27)21(26)23-14-15-9-5-8-12-18(15)28-2/h5-12,25H,3-4,13-14H2,1-2H3,(H, 23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KEKZSRROIZVKJM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 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 "380.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.17360725" } }, count { heavy-atom 28, 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 } } }