PC-Compounds ::= { { id { id cid 107905 }, 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 }, 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, 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, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 12, 15, 11, 23, 17, 42, 22, 43, 24, 46, 23, 26, 47, 30, 48, 31, 49, 32, 50, 12, 13, 33, 16, 34, 14, 35, 36, 15, 17, 18, 19, 20, 21, 22, 37, 24, 38, 25, 39, 22, 40, 27, 26, 26, 41, 28, 29, 31, 44, 30, 45, 32, 32 }, order { 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, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 16, below 34, parity clockwise, 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 }, conformers { { x { { 60682, 10, -4 }, { 78003, 10, -4 }, { 43198, 10, -4 }, { 25381, 10, -4 }, { 86663, 10, -4 }, { 69343, 10, -4 }, { 103984, 10, -4 }, { 112644, 10, -4 }, { 95323, 10, -4 }, { 112644, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 64668, 10, -4 }, { 56697, 10, -4 }, { 43154, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 28665, 10, -4 }, { 100693, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 81294, 10, -4 }, { 95323, 10, -4 }, { 92033, 10, -4 }, { 109353, 10, -4 }, { 118013, 10, -4 }, { 89954, 10, -4 }, { 112644, 10, -4 } }, y { { -175, 10, -2 }, { 25, 10, -2 }, { 12846, 10, -4 }, { -17742, 10, -4 }, { -425, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 2847, 10, -4 }, { -17847, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { -2292, 10, -4 }, { -12708, 10, -4 }, { 125, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 37, 10, -2 }, { -187, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -24046, 10, -4 }, { -306, 10, -2 }, { -63, 10, -2 }, { 829, 10, -4 }, { -144, 10, -2 }, { 16008, 10, -4 }, { -14662, 10, -4 }, { 306, 10, -2 }, { 63, 10, -2 }, { -456, 10, -2 }, { -294, 10, -2 }, { 156, 10, -2 }, { 456, 10, -2 }, { 387, 10, -2 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 14, 14, 15, 16, 16, 17, 18, 19, 20, 21, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 2, 16, 15, 17, 18, 19, 20, 21, 22, 24, 25, 22, 26, 26, 28, 29, 31, 30, 32, 32 } } } } } }, 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 { 649, 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 10 }, { 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 7 }, { 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 '00000371E0783C000000000000000000000000000000000000003460 C1000000000000915000001A00000800000C14A09802300E80000600880220D208000208002420 000888010688C80D273286351A827921A5C0150BB987CAECFCCE20000108000840004000021000 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 "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-y l] 3,4,5-trihydroxybenzoate" }, { 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 "3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3- yl] ester" }, { 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 "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydro xy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" }, { 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 "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro -2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" }, { 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 "[(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3,4 -dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate" }, { 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 "3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16 (27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H, 8H2/t19-,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LSHVYAFMTMFKBA-TZIWHRDSSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "442.08999677" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H18O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C (C(=C4)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[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O) C4=CC(=C(C(=C4)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 { 177, 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 "442.08999677" } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }