PC-Compounds ::= { { id { id cid 2931186 }, 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, 52 }, element { o, o, 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, 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 }, charge { { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 14, 15, 26, 29, 22, 46, 23, 48, 24, 49, 25, 9, 9, 33, 11, 12, 13, 14, 16, 15, 17, 19, 20, 18, 21, 22, 36, 23, 37, 24, 38, 27, 39, 28, 40, 25, 41, 24, 25, 27, 28, 42, 43, 30, 44, 45, 31, 32, 33, 47, 34, 50, 35, 35, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 52 }, conformers { { x { { 60682, 10, -4 }, { 60682, 10, -4 }, { 95984, 10, -4 }, { 25381, 10, -4 }, { 95984, 10, -4 }, { 25381, 10, -4 }, { 34702, 10, -4 }, { 26042, 10, -4 }, { 34702, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 78282, 10, -4 }, { 43083, 10, -4 }, { 78282, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 87343, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 34022, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 43362, 10, -4 }, { 60682, 10, -4 }, { 43362, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 7821, 10, -3 }, { 43154, 10, -4 }, { 7821, 10, -3 }, { 46653, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 46653, 10, -4 }, { 74712, 10, -4 }, { 45916, 10, -4 }, { 49902, 10, -4 }, { 101365, 10, -4 }, { 37993, 10, -4 }, { 2, 10, 0 }, { 9596, 10, -3 }, { 66052, 10, -4 }, { 66052, 10, -4 }, { 52022, 10, -4 } }, y { { -49279, 10, -4 }, { 10721, 10, -4 }, { -29038, 10, -4 }, { -29038, 10, -4 }, { -49521, 10, -4 }, { -49521, 10, -4 }, { 55721, 10, -4 }, { 40721, 10, -4 }, { 45721, 10, -4 }, { -29279, 10, -4 }, { -34279, 10, -4 }, { -34279, 10, -4 }, { -19279, 10, -4 }, { -44279, 10, -4 }, { -44279, 10, -4 }, { -28933, 10, -4 }, { -28933, 10, -4 }, { -49626, 10, -4 }, { -14279, 10, -4 }, { -14279, 10, -4 }, { -49626, 10, -4 }, { -34071, 10, -4 }, { -34071, 10, -4 }, { -44487, 10, -4 }, { -44487, 10, -4 }, { 721, 10, -4 }, { -4279, 10, -4 }, { -4279, 10, -4 }, { 15721, 10, -4 }, { 25721, 10, -4 }, { 30721, 10, -4 }, { 30721, 10, -4 }, { 40721, 10, -4 }, { 40721, 10, -4 }, { 45721, 10, -4 }, { -22733, 10, -4 }, { -22733, 10, -4 }, { -55826, 10, -4 }, { -17379, 10, -4 }, { -17379, 10, -4 }, { -55826, 10, -4 }, { -1179, 10, -4 }, { -1179, 10, -4 }, { 16797, 10, -4 }, { 9895, 10, -4 }, { -32117, 10, -4 }, { 27621, 10, -4 }, { -32117, 10, -4 }, { -55721, 10, -4 }, { 27621, 10, -4 }, { 43821, 10, -4 }, { 51921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 26, 30, 30, 31, 32, 33, 34 }, aid2 { 14, 15, 11, 12, 14, 16, 17, 19, 20, 18, 21, 22, 23, 24, 27, 28, 25, 24, 25, 27, 28, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 942, 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 8 }, { 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 3 }, { 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 4 }, { 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 '00000371E07A3C000000000000000000000000000000000000003060 C1020000000000815000001E00040800000C0CA1980230C6801046008902A45243028208002022 0028880046ECCA0D272286B19B827821E5C01509F987F0E0FC0E21000148000840004200029000 108000000000000000'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 "2,6,7-trihydroxy-9-[4-[(3-nitrophenyl)methoxy]phenyl]xanth en-3-one" }, { 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 "2,6,7-trihydroxy-9-[4-[(3-nitrophenyl)methoxy]phenyl]-3-xa nthenone" }, { 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 "2,6,7-trihydroxy-9-[4-[(3-nitrophenyl)methoxy]phenyl]xanth en-3-one" }, { 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 "2,6,7-trihydroxy-9-[4-[(3-nitrophenyl)methoxy]phenyl]xanth en-3-one" }, { 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 "9-[4-[(3-nitrophenyl)methoxy]phenyl]-2,6,7-tris(oxidanyl)x anthen-3-one" }, { 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 "2,6,7-trihydroxy-9-[4-(3-nitrobenzyl)oxyphenyl]fluorone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H17NO8/c28-20-9-18-24(11-22(20)30)35-25-12-23( 31)21(29)10-19(25)26(18)15-4-6-17(7-5-15)34-13-14-2-1-3-16(8-14)27(32)33/h1-12 ,28-30H,13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VEZAXGNYFRFACI-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 { 37, 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 "471.09541650" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H17NO8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])COC2=CC=C(C=C2)C3=C4C=C(C(=O)C= C4OC5=CC(=C(C=C53)O)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 "C1=CC(=CC(=C1)[N+](=O)[O-])COC2=CC=C(C=C2)C3=C4C=C(C(=O)C= C4OC5=CC(=C(C=C53)O)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 { 142, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.09541650" } }, count { heavy-atom 35, 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 } } }