PC-Compounds ::= { { id { id cid 54678160 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 41, 16, 19, 22, 46, 8, 15, 16, 19, 21, 42, 21, 24, 9, 11, 10, 26, 27, 12, 28, 29, 13, 14, 13, 32, 33, 30, 31, 17, 18, 34, 35, 17, 19, 20, 36, 37, 38, 39, 40, 22, 23, 25, 43, 25, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 38, 10, -1 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 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 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 }, { 41291, 10, -4 }, { 72641, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 95331, 10, -4 } }, y { { 25, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { -0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 0, 10, 0 }, { -5347, 10, -4 }, { -208, 10, -4 }, { 1, 10, 0 }, { 10208, 10, -4 }, { 15347, 10, -4 }, { 15, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 15, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { -10137, 10, -4 }, { -10044, 10, -4 }, { 853, 10, -4 }, { -6045, 10, -4 }, { 20044, 10, -4 }, { 20137, 10, -4 }, { 16045, 10, -4 }, { 9147, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { 281, 10, -2 }, { 38, 10, -2 }, { 119, 10, -2 }, { 362, 10, -2 }, { 281, 10, -2 }, { -31, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 11, 14, 16, 21, 22, 23, 24 }, aid2 { 8, 16, 21, 24, 11, 14, 17, 17, 22, 23, 25, 25 } } } } } }, 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 { 626, 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 4 }, { 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 '00000371E07B38000000000000000000000000000000000000002C40 80000000000000818000001E00100800000C0CC192043FB693C81200A802377774048280293162 2009D8213F6CD88A26EADAD9938470086CC713D8D927B0C0200000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-N-(3-hydroxy-2-pyridyl)-2-oxo-1-propyl-5,6,7,8-t etrahydroquinoline-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 "4-hydroxy-N-(3-hydroxy-2-pyridinyl)-2-oxo-1-propyl-5,6,7,8 -tetrahydroquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-N-(3-hydroxypyridin-2-yl)-2-oxo-1-propyl- 5,6,7,8-tetrahydroquinoline-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 "4-hydroxy-N-(3-hydroxypyridin-2-yl)-2-oxo-1-propyl-5,6,7,8 -tetrahydroquinoline-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 "4-oxidanyl-2-oxidanylidene-N-(3-oxidanylpyridin-2-yl)-1-pr opyl-5,6,7,8-tetrahydroquinoline-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 "4-hydroxy-N-(3-hydroxy-2-pyridyl)-2-keto-1-propyl-5,6,7,8- tetrahydroquinoline-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/C18H21N3O4/c1-2-10-21-12-7-4-3-6-11(12)15(23)14(1 8(21)25)17(24)20-16-13(22)8-5-9-19-16/h5,8-9,22-23H,2-4,6-7,10H2,1H3,(H,19,20, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JLVQZGJKFZMJTK-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 { 19, 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 "343.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C2=C(CCCC2)C(=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 "CCCN1C2=C(CCCC2)C(=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 "343.15320616" } }, 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 } } }