PC-Compounds ::= { { id { id cid 16758186 }, 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 }, 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, 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, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 15, 15, 17, 11, 35, 12, 36, 13, 37, 16, 38, 19, 42, 22, 25, 25, 26, 27, 12, 13, 28, 14, 29, 15, 30, 16, 31, 32, 33, 34, 18, 19, 20, 39, 21, 22, 23, 22, 40, 24, 41, 25, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, 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, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 11, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 31, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 2, below 32, parity counterclockwise, 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 }, conformers { { x { { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 4851, 10, -3 }, { 57452, 10, -4 }, { 106071, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 66431, 10, -4 }, { 66511, 10, -4 }, { 5749, 10, -3 }, { 114731, 10, -4 }, { 9741, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4538, 10, -3 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 25981, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 0, 10, 0 }, { 627, 10, -2 }, { 34641, 10, -4 }, { 71764, 10, -4 }, { 25981, 10, -4 }, { 71892, 10, -4 }, { 117831, 10, -4 }, { 1201, 10, -2 }, { 111631, 10, -4 }, { 100511, 10, -4 }, { 92041, 10, -4 }, { 94311, 10, -4 } }, y { { 331, 10, -2 }, { 331, 10, -2 }, { 31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 431, 10, -2 }, { 73515, 10, -4 }, { 88793, 10, -4 }, { 39396, 10, -4 }, { 131, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 631, 10, -2 }, { 63168, 10, -4 }, { 73584, 10, -4 }, { 78793, 10, -4 }, { 44396, 10, -4 }, { 44396, 10, -4 }, { 1, 10, 0 }, { 212, 10, -2 }, { 119, 10, -2 }, { 343, 10, -2 }, { 25, 10, -1 }, { 3785, 10, -3 }, { 3785, 10, -3 }, { 0, 10, 0 }, { 69, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 45, 10, -1 }, { 612, 10, -2 }, { 60007, 10, -4 }, { 462, 10, -2 }, { 76664, 10, -4 }, { 39027, 10, -4 }, { 47496, 10, -4 }, { 49766, 10, -4 }, { 49766, 10, -4 }, { 47496, 10, -4 }, { 39027, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 13, 14, 15, 17, 17, 18, 19, 20, 20, 21, 23, 24 }, aid2 { 22, 25, 3, 4, 5, 16, 2, 18, 19, 20, 21, 22, 23, 22, 24, 25 } } } } } }, 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 { 498, 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 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 3 }, { 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 '00000371E0783C000000000000000000000000000000000000003440 80000000000000810000001A00000800000C14B09803320E80000600880220D208000208002020 000888000688C81D372286311AA27A23A5C0150FB987C0E03C0E21000108000840004200021000 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 "7-hydroxy-6-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrah ydropyran-2-yl]oxy-chromen-2-one;methoxymethane" }, { 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 "7-hydroxy-6-[[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-ox anyl]oxy]-1-benzopyran-2-one;methoxymethane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-6-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl )oxan-2-yl]oxychromen-2-one;methoxymethane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-6-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2 -yl]oxychromen-2-one;methoxymethane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[(2R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ox y-7-oxidanyl-chromen-2-one;methoxymethane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-6-[(2R)-3,4,5-trihydroxy-6-methylol-tetrahydropy ran-2-yl]oxy-coumarin;methoxymethane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H16O9.C2H6O/c16-5-10-12(19)13(20)14(21)15(24-1 0)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;1-3-2/h1-4,10,12-17,19-21H,5H2;1-2H3/t10? ,12?,13?,14?,15-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BAENCGSMZNUADW-DKMIXJNDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.12129689" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H22O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC.C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)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 "COC.C1=CC(=O)OC2=CC(=C(C=C21)O[C@@H]3C(C(C(C(O3)CO)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 { 155, 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 "386.12129689" } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }