PC-Compounds ::= { { id { id cid 5352020 }, 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, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 16, 16, 18, 12, 43, 13, 44, 14, 45, 19, 22, 20, 24, 51, 26, 33, 27, 34, 32, 58, 13, 14, 35, 15, 36, 16, 37, 17, 38, 39, 40, 41, 42, 19, 20, 23, 21, 22, 24, 25, 28, 29, 26, 27, 46, 27, 30, 47, 31, 48, 32, 49, 32, 50, 52, 53, 54, 55, 56, 57 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 35, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 12, bottom 16, below 37, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 17, below 38, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 39, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 33648, 10, -4 }, { 3349, 10, -3 }, { 51229, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4225, 10, -3 }, { 60171, 10, -4 }, { 4217, 10, -3 }, { 51191, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 33452, 10, -4 }, { 59909, 10, -4 }, { 3732, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 65576, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 100021, 10, -4 }, { 28243, 10, -4 }, { 39652, 10, -4 }, { 33428, 10, -4 }, { 27252, 10, -4 }, { 62988, 10, -4 }, { 6529, 10, -3 }, { 56829, 10, -4 }, { 108681, 10, -4 } }, y { { -1378, 10, -3 }, { -1378, 10, -3 }, { -4378, 10, -3 }, { -3378, 10, -3 }, { -3378, 10, -3 }, { 1122, 10, -3 }, { -378, 10, -3 }, { 11189, 10, -4 }, { 31672, 10, -4 }, { 41913, 10, -4 }, { -1878, 10, -3 }, { -3378, 10, -3 }, { -2878, 10, -3 }, { -2878, 10, -3 }, { -1878, 10, -3 }, { -1878, 10, -3 }, { -1378, 10, -3 }, { -378, 10, -3 }, { 122, 10, -3 }, { 122, 10, -3 }, { 1122, 10, -3 }, { 1622, 10, -3 }, { -378, 10, -3 }, { 16289, 10, -4 }, { 26636, 10, -4 }, { 26705, 10, -4 }, { 31913, 10, -4 }, { -1378, 10, -3 }, { 122, 10, -3 }, { -1878, 10, -3 }, { -378, 10, -3 }, { -1378, 10, -3 }, { 41671, 10, -4 }, { 4688, 10, -3 }, { -3688, 10, -3 }, { -3498, 10, -3 }, { -3498, 10, -3 }, { -1258, 10, -3 }, { -1258, 10, -3 }, { -841, 10, -3 }, { -1068, 10, -3 }, { -19149, 10, -4 }, { -4688, 10, -3 }, { -3068, 10, -3 }, { -3998, 10, -3 }, { 29673, 10, -4 }, { -1688, 10, -3 }, { 742, 10, -3 }, { -2498, 10, -3 }, { -68, 10, -3 }, { 14227, 10, -4 }, { 41695, 10, -4 }, { 47871, 10, -4 }, { 41648, 10, -4 }, { 41498, 10, -4 }, { 49959, 10, -4 }, { 52261, 10, -4 }, { -1568, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 12, 13, 14, 15, 16, 18, 18, 20, 21, 21, 22, 23, 23, 24, 25, 26, 28, 29, 30, 31 }, aid2 { 19, 22, 3, 4, 5, 17, 2, 19, 20, 21, 22, 24, 25, 28, 29, 26, 27, 27, 30, 31, 32, 32 } } } } } }, 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 { 764, 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 11 }, { 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 5 }, { 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 5 }, { 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 '00000371E0783C000000000000000000000000000000000000003460 81000000000000814000001A00000800000C14B09803320E800006008802A05200020208002420 000888014688C81D373686351EA27963A5E0150FB907CAECBCCE21000108000840004200021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-(3,4,5-trihy droxy-6-methyl-tetrahydropyran-2-yl)oxy-chromen-4-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 "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(3,4,5-trih ydroxy-6-methyl-2-oxanyl)oxy]-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-(3,4,5-trihy droxy-6-methyloxan-2-yl)oxychromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-(3,4,5-trihy droxy-6-methyloxan-2-yl)oxychromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[6-methyl-3,4,5-tris(o xidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-(3,4,5-trihy droxy-6-methyl-tetrahydropyran-2-yl)oxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17 (27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-1 9,23-26,28-29H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CXVSHWFUBVZVSW-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 { 15, 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 "476.13186158" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24O11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC=C(C= C4)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC=C(C= C4)O)O)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 { 164, 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 "476.13186158" } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }