PC-Compounds ::= { { id { id cid 54690422 }, 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 }, element { o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 46, 14, 23, 25, 51, 9, 12, 14, 23, 24, 47, 24, 27, 9, 10, 29, 30, 31, 32, 11, 33, 34, 15, 35, 36, 13, 18, 17, 19, 16, 20, 37, 38, 17, 23, 21, 39, 22, 40, 41, 42, 43, 22, 44, 45, 25, 26, 28, 48, 28, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 72641, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 95331, 10, -4 } }, y { { 35, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { -4, 10, 0 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { 6671, 10, -4 }, { 23329, 10, -4 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { 69, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 12, 12, 13, 13, 14, 16, 18, 19, 21, 24, 25, 26, 27 }, aid2 { 12, 14, 24, 27, 13, 18, 17, 19, 16, 17, 21, 22, 22, 25, 26, 28, 28 } } } } } }, 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 { 607, 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 5 }, { 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 3 }, { 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 '00000371E07B38000000000000000000000000000000000000003C40 8000000000000081C000001E00100800000C0CC19A043FF693C81200A802377774048280293162 2009D8213F6CD88A26EADAD9938470086EC713D8D927B0C0200E00000000000200000000000000 040000000000000000'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-hexyl-4-hydroxy-N-(3-hydroxy-2-pyridyl)-2-oxo-quinoline- 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-hexyl-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-2-oxo-3-quinol inecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-hexyl-4-hydroxy-N-(3-hydroxypyridin-2-yl)-2-oxoqu inoline-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-hexyl-4-hydroxy-N-(3-hydroxypyridin-2-yl)-2-oxoquinoline -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-hexyl-4-oxidanyl-2-oxidanylidene-N-(3-oxidanylpyridin-2- yl)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-hexyl-4-hydroxy-N-(3-hydroxy-2-pyridyl)-2-keto-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/C21H23N3O4/c1-2-3-4-7-13-24-15-10-6-5-9-14(15)18( 26)17(21(24)28)20(27)23-19-16(25)11-8-12-22-19/h5-6,8-12,25-26H,2-4,7,13H2,1H3 ,(H,22,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DSSQCQDSBZJMAP-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 { 37, 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 "381.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)O)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 { 103, 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 "381.16885622" } }, 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 } } }