PC-Compounds ::= { { id { id cid 67009938 }, 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, 59, 60 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 18, 20, 20, 21, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 38, 38, 39, 39 }, aid2 { 17, 22, 18, 24, 14, 55, 21, 56, 19, 25, 57, 22, 30, 58, 34, 59, 40, 60, 14, 16, 22, 14, 17, 23, 18, 19, 21, 19, 20, 24, 25, 27, 28, 26, 31, 32, 29, 33, 41, 42, 34, 30, 43, 36, 44, 35, 45, 30, 46, 38, 47, 39, 48, 35, 49, 37, 50, 37, 51, 52, 40, 53, 40, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 3366, 10, -3 }, { 35301, 10, -4 }, { 3366, 10, -3 }, { 17817, 10, -4 }, { 35301, 10, -4 }, { 5964, 10, -3 }, { 5098, 10, -3 }, { 0, 10, 0 }, { 76961, 10, -4 }, { 78602, 10, -4 }, { 4232, 10, -3 }, { 24999, 10, -4 }, { 26641, 10, -4 }, { 3366, 10, -3 }, { 43961, 10, -4 }, { 5098, 10, -3 }, { 24999, 10, -4 }, { 26641, 10, -4 }, { 35301, 10, -4 }, { 52622, 10, -4 }, { 17702, 10, -4 }, { 4232, 10, -3 }, { 1606, 10, -3 }, { 43961, 10, -4 }, { 5964, 10, -3 }, { 17702, 10, -4 }, { 5098, 10, -3 }, { 1606, 10, -3 }, { 8641, 10, -4 }, { 8641, 10, -4 }, { 52622, 10, -4 }, { 61282, 10, -4 }, { 6999, 10, -4 }, { 683, 10, -2 }, { 6999, 10, -4 }, { 5964, 10, -3 }, { 683, 10, -2 }, { 61282, 10, -4 }, { 69942, 10, -4 }, { 69942, 10, -4 }, { 16132, 10, -4 }, { 49331, 10, -4 }, { 17773, 10, -4 }, { 45611, 10, -4 }, { 16132, 10, -4 }, { 3284, 10, -4 }, { 47252, 10, -4 }, { 61282, 10, -4 }, { 1642, 10, -4 }, { 1642, 10, -4 }, { 5964, 10, -3 }, { 7367, 10, -3 }, { 61282, 10, -4 }, { 75312, 10, -4 }, { 2829, 10, -3 }, { 12484, 10, -4 }, { 6501, 10, -3 }, { 24, 10, -4 }, { 8233, 10, -3 }, { 83972, 10, -4 } }, y { { 6546, 10, -4 }, { 74482, 10, -4 }, { 36546, 10, -4 }, { 104828, 10, -4 }, { 104482, 10, -4 }, { 11546, 10, -4 }, { 6546, 10, -4 }, { 7424, 10, -3 }, { 21546, 10, -4 }, { 109482, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 89482, 10, -4 }, { 26546, 10, -4 }, { 89482, 10, -4 }, { 26546, 10, -4 }, { 11546, 10, -4 }, { 79482, 10, -4 }, { 94482, 10, -4 }, { 94482, 10, -4 }, { 94828, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 79482, 10, -4 }, { 21546, 10, -4 }, { 74135, 10, -4 }, { 36546, 10, -4 }, { 62, 10, -2 }, { 8969, 10, -3 }, { 79274, 10, -4 }, { 104482, 10, -4 }, { 89482, 10, -4 }, { 21754, 10, -4 }, { 26546, 10, -4 }, { 11338, 10, -4 }, { 41546, 10, -4 }, { 36546, 10, -4 }, { 109482, 10, -4 }, { 94482, 10, -4 }, { 104482, 10, -4 }, { 33092, 10, -4 }, { 76382, 10, -4 }, { 67935, 10, -4 }, { 39646, 10, -4 }, { 0, 10, 0 }, { 9281, 10, -3 }, { 107582, 10, -4 }, { 83282, 10, -4 }, { 24875, 10, -4 }, { 8217, 10, -4 }, { 47746, 10, -4 }, { 39646, 10, -4 }, { 115682, 10, -4 }, { 91382, 10, -4 }, { 39646, 10, -4 }, { 107989, 10, -4 }, { 8446, 10, -4 }, { 6804, 10, -3 }, { 24646, 10, -4 }, { 106382, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 20, 20, 21, 23, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 38, 39 }, aid2 { 17, 22, 18, 24, 14, 22, 14, 17, 23, 18, 19, 21, 19, 24, 25, 27, 28, 26, 31, 32, 29, 33, 34, 30, 36, 35, 30, 38, 39, 35, 37, 37, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 841, 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 10 }, { 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 6 }, { 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 2 }, { 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 '00000371E0783C000000000000000000000000000000000000003060 C1820000000000815400001A00000800000C04A09802300E800006008802A0D208000208002420 000888010688C80D273686351A827B61A5E01509B987CAECFCCE20000108000840004000021000 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(2,3-dihy droxyphenyl)-4-hydroxy-chromen-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 "5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;3-(2, 3-dihydroxyphenyl)-4-hydroxy-1-benzopyran-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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(2,3-dihy droxyphenyl)-4-hydroxychromen-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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(2,3-dihy droxyphenyl)-4-hydroxychromen-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 "3-[2,3-bis(oxidanyl)phenyl]-4-oxidanyl-chromen-2-one;3-(4- hydroxyphenyl)-5,7-bis(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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;3-(2,3-dihydroxy phenyl)-4-hydroxy-coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5- 12(18)14(13)15(11)19;16-10-6-3-5-9(13(10)17)12-14(18)8-4-1-2-7-11(8)20-15(12)1 9/h2*1-7,16-18H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JKNOVZRWSFOPPK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "540.10564683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H20O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "540.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=C(C(=CC=C3)O)O)O.C1=CC(=CC=C 1C2=COC3=CC(=CC(=C3C2=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 "C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=C(C(=CC=C3)O)O)O.C1=CC(=CC=C 1C2=COC3=CC(=CC(=C3C2=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 { 174, 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 "540.10564683" } }, count { heavy-atom 40, 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 2, tautomers -1 } } }