PC-Compounds ::= { { id { id cid 54698086 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 38, 12, 8, 12, 23, 9, 16, 17, 11, 18, 19, 9, 10, 12, 8, 10, 14, 13, 20, 21, 13, 15, 22, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 2868, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 46453, 10, -4 }, { 63981, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 101722, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 22518, 10, -4 }, { 28742, 10, -4 }, { 34918, 10, -4 }, { 6935, 10, -3 } }, y { { 18571, 10, -4 }, { -11429, 10, -4 }, { -11429, 10, -4 }, { 3571, 10, -4 }, { -11671, 10, -4 }, { 3571, 10, -4 }, { 3571, 10, -4 }, { -6429, 10, -4 }, { 8571, 10, -4 }, { 8571, 10, -4 }, { -6637, 10, -4 }, { -6429, 10, -4 }, { -11776, 10, -4 }, { 8917, 10, -4 }, { 3779, 10, -4 }, { 8571, 10, -4 }, { -6429, 10, -4 }, { -6704, 10, -4 }, { -21671, 10, -4 }, { 1332, 10, -3 }, { 1332, 10, -3 }, { -17976, 10, -4 }, { -17629, 10, -4 }, { 15117, 10, -4 }, { 69, 10, -2 }, { 3201, 10, -4 }, { 11671, 10, -4 }, { 1394, 10, -3 }, { -6429, 10, -4 }, { -12629, 10, -4 }, { -6429, 10, -4 }, { -1323, 10, -4 }, { -3625, 10, -4 }, { -12086, 10, -4 }, { -21695, 10, -4 }, { -27871, 10, -4 }, { -21647, 10, -4 }, { 21671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 7, 8, 11, 11, 14 }, aid2 { 8, 12, 10, 12, 8, 10, 14, 13, 13, 15, 15 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 39, 10, 1 } }, { 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 3 }, { 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 '00000371E07330000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0CC1980432C083C002008802255250008200002122 00088801086CC808262AC0D1D184700866D401C8D90790D0230E08000000040200001000000008 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 "7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1H-q uinolin-2-one" }, { 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 "7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1H-q uinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1 H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1H-q uinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dimethylamino)-3-[(dimethylamino)methyl]-4-oxidanyl-1H- quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-carb ostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H19N3O2/c1-16(2)8-11-13(18)10-6-5-9(17(3)4)7-1 2(10)15-14(11)19/h5-7H,8H2,1-4H3,(H2,15,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HMWCZXVCLFOZSZ-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 { 7, 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 "261.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)CC1=C(C2=C(C=C(C=C2)N(C)C)NC1=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)CC1=C(C2=C(C=C(C=C2)N(C)C)NC1=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 { 558, 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 "261.147726857" } }, count { heavy-atom 19, 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 } } }