PC-Compounds ::= { { id { id cid 214346 }, 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 { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 17, 23, 21, 22, 15, 19, 21, 13, 22, 42, 12, 17, 8, 12, 13, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 14, 17, 20, 16, 34, 35, 18, 36, 37, 21, 38, 39, 22, 40, 41, 23, 24, 25, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, 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, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 7127, 10, -3 }, { 42213, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 35548, 10, -4 }, { 26487, 10, -4 }, { 26487, 10, -4 }, { 35548, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 61808, 10, -4 }, { 25, 10, -1 }, { 44487, 10, -4 }, { 7127, 10, -3 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 77106, 10, -4 }, { 74376, 10, -4 }, { 87106, 10, -4 }, { 39594, 10, -4 }, { 31611, 10, -4 }, { 24396, 10, -4 }, { 20378, 10, -4 }, { 20378, 10, -4 }, { 24396, 10, -4 }, { 31611, 10, -4 }, { 39594, 10, -4 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 50593, 10, -4 }, { 46608, 10, -4 }, { 58517, 10, -4 }, { 8027, 10, -3 }, { 76302, 10, -4 }, { 68483, 10, -4 }, { 87106, 10, -4 }, { 93306, 10, -4 }, { 87106, 10, -4 } }, y { { -31192, 10, -4 }, { 33492, 10, -4 }, { -3145, 10, -4 }, { 16855, 10, -4 }, { -3145, 10, -4 }, { -33145, 10, -4 }, { -18145, 10, -4 }, { -12798, 10, -4 }, { -17937, 10, -4 }, { -28353, 10, -4 }, { -33492, 10, -4 }, { -28145, 10, -4 }, { -13145, 10, -4 }, { -18145, 10, -4 }, { 12788, 10, -4 }, { 20219, 10, -4 }, { -28145, 10, -4 }, { 28879, 10, -4 }, { 11855, 10, -4 }, { -15098, 10, -4 }, { 268, 10, -2 }, { 1855, 10, -4 }, { -23145, 10, -4 }, { -5592, 10, -4 }, { -23145, 10, -4 }, { -81, 10, -2 }, { -8008, 10, -4 }, { -121, 10, -2 }, { -18998, 10, -4 }, { -27292, 10, -4 }, { -3419, 10, -3 }, { -38282, 10, -4 }, { -38189, 10, -4 }, { 9143, 10, -4 }, { 7418, 10, -4 }, { 23863, 10, -4 }, { 15612, 10, -4 }, { 34776, 10, -4 }, { 31401, 10, -4 }, { 10778, 10, -4 }, { 17681, 10, -4 }, { -45, 10, -4 }, { -7519, 10, -4 }, { 301, 10, -4 }, { -3666, 10, -4 }, { -29345, 10, -4 }, { -23145, 10, -4 }, { -16945, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 13, 14, 14, 20 }, aid2 { 17, 23, 12, 17, 12, 13, 14, 17, 20, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 54, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001624000003C40 00000000000058B1F800001E00100000000C0CC19E0402C4D3C81440A803857054008288202D20 20009821BC4CD80C667AC4F4FB9E3DA8E6D619C8E947BCD9F19E80000000000000000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl )-2-(2-oxopyrrolidin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl )-2-(2-oxo-1-pyrrolidinyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinol in-4-yl)-2-(2-oxopyrrolidin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl )-2-(2-oxopyrrolidin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl )-2-(2-oxidanylidenepyrrolidin-1-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl )-2-(2-ketopyrrolidino)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-1 4(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PSPGQHXMUKWNDI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC2=NC3=C(CCCC3)C(=C12)NC(=O)CN4CCCC4=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC2=NC3=C(CCCC3)C(=C12)NC(=O)CN4CCCC4=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 754, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.17394160" } }, 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 } } }