PC-Compounds ::= { { id { id cid 73416 }, 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, o, o, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 13, 8, 35, 9, 36, 16, 24, 21, 23, 17, 25, 15, 21, 9, 11, 12, 10, 26, 27, 28, 29, 30, 31, 32, 33, 34, 16, 19, 15, 17, 20, 16, 18, 21, 22, 20, 37, 38, 23, 39, 40, 41, 42, 43, 44, 45, 46 }, order { 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, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 8, bottom 10, below 26, parity any, type tetrahedral } }, 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 { { 60037, 10, -4 }, { 25357, 10, -4 }, { 42755, 10, -4 }, { 77854, 10, -4 }, { 11346, 10, -3 }, { 95338, 10, -4 }, { 95338, 10, -4 }, { 34037, 10, -4 }, { 42716, 10, -4 }, { 51357, 10, -4 }, { 2907, 10, -3 }, { 39003, 10, -4 }, { 68678, 10, -4 }, { 86678, 10, -4 }, { 86678, 10, -4 }, { 77738, 10, -4 }, { 95338, 10, -4 }, { 103998, 10, -4 }, { 68678, 10, -4 }, { 77738, 10, -4 }, { 103998, 10, -4 }, { 11346, 10, -3 }, { 119296, 10, -4 }, { 69252, 10, -4 }, { 103998, 10, -4 }, { 48098, 10, -4 }, { 55324, 10, -4 }, { 47354, 10, -4 }, { 23689, 10, -4 }, { 25991, 10, -4 }, { 34452, 10, -4 }, { 44385, 10, -4 }, { 42083, 10, -4 }, { 33622, 10, -4 }, { 2, 10, 0 }, { 37398, 10, -4 }, { 6332, 10, -3 }, { 7781, 10, -3 }, { 115386, 10, -4 }, { 125496, 10, -4 }, { 6609, 10, -3 }, { 63919, 10, -4 }, { 72414, 10, -4 }, { 107098, 10, -4 }, { 109368, 10, -4 }, { 100898, 10, -4 } }, y { { -10019, 10, -4 }, { -152, 10, -4 }, { -20085, 10, -4 }, { -20123, 10, -4 }, { -7824, 10, -4 }, { 20223, 10, -4 }, { -9777, 10, -4 }, { -5119, 10, -4 }, { -10085, 10, -4 }, { -5052, 10, -4 }, { -13798, 10, -4 }, { 3561, 10, -4 }, { -4985, 10, -4 }, { 5223, 10, -4 }, { -4777, 10, -4 }, { -10124, 10, -4 }, { 10223, 10, -4 }, { 5223, 10, -4 }, { 5431, 10, -4 }, { 1057, 10, -3 }, { -4777, 10, -4 }, { 827, 10, -3 }, { 223, 10, -4 }, { -25223, 10, -4 }, { 25223, 10, -4 }, { -13165, 10, -4 }, { -287, 10, -4 }, { -318, 10, -4 }, { -10719, 10, -4 }, { -1918, 10, -3 }, { -16878, 10, -4 }, { 481, 10, -4 }, { 8942, 10, -4 }, { 664, 10, -3 }, { -3273, 10, -4 }, { -23206, 10, -4 }, { 8552, 10, -4 }, { 16769, 10, -4 }, { 14163, 10, -4 }, { 223, 10, -4 }, { -1989, 10, -3 }, { -28385, 10, -4 }, { -30556, 10, -4 }, { 19854, 10, -4 }, { 28323, 10, -4 }, { 30592, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 22 }, aid2 { 21, 23, 15, 21, 3, 16, 19, 15, 17, 20, 16, 18, 21, 22, 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 { 447, 10, 0 } }, { 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 7 }, { 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 2 }, { 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 6 }, { 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 '00000371E07A38000000000000000000000000000001200000003C40 00000000000058B1FE00001E00000800000C5CA19E0232C6F2081640A8032D72D4048288202D60 2008982127CCD80F37F6C4B49B8F796AE7E41DDBE987FEF9FF9E20000102000250004000020400 04A000000000000000'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 "1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-buta ne-2,3-diol" }, { 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 "1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-methylbut ane-2,3-diol" }, { 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 "1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbutan e-2,3-diol" }, { 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 "1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbutan e-2,3-diol" }, { 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 "1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-buta ne-2,3-diol" }, { 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 "1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-buta ne-2,3-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(1 2)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FGANMDNHTVJAHL-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 { 22, 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 "347.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O" }, { 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 { 942, 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 "347.13688739" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }