PC-Compounds ::= { { id { id cid 313325 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30 }, aid2 { 10, 15, 12, 40, 13, 42, 14, 43, 19, 47, 21, 24, 50, 25, 51, 30, 52, 11, 12, 31, 16, 17, 32, 13, 33, 14, 34, 15, 35, 19, 36, 18, 22, 20, 23, 21, 24, 37, 38, 21, 25, 26, 39, 28, 41, 27, 29, 27, 30, 44, 29, 45, 46, 48, 49 }, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 17, below 32, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 19, below 36, 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 }, conformers { { x { { 38, 10, -1 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 64144, 10, -4 }, { 29176, 10, -4 }, { 90641, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 2934, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81962, 10, -4 }, { 41291, 10, -4 }, { 5203, 10, -3 }, { 55321, 10, -4 }, { 6069, 10, -3 }, { 5203, 10, -3 }, { 32631, 10, -4 }, { 23234, 10, -4 }, { 27219, 10, -4 }, { 64188, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 63981, 10, -4 }, { 5203, 10, -3 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 2397, 10, -3 }, { 85929, 10, -4 }, { 77958, 10, -4 }, { 69478, 10, -4 }, { 23843, 10, -4 }, { 95998, 10, -4 } }, y { { 10204, 10, -4 }, { 5204, 10, -4 }, { 25204, 10, -4 }, { 35204, 10, -4 }, { 35204, 10, -4 }, { -34796, 10, -4 }, { -35142, 10, -4 }, { -35142, 10, -4 }, { -9521, 10, -4 }, { 5204, 10, -4 }, { -4796, 10, -4 }, { 10204, 10, -4 }, { 20204, 10, -4 }, { 25204, 10, -4 }, { 20204, 10, -4 }, { -9796, 10, -4 }, { -9796, 10, -4 }, { -19796, 10, -4 }, { 25204, 10, -4 }, { -19796, 10, -4 }, { -24796, 10, -4 }, { -4449, 10, -4 }, { -4449, 10, -4 }, { -25143, 10, -4 }, { -25143, 10, -4 }, { -9588, 10, -4 }, { -20004, 10, -4 }, { -9588, 10, -4 }, { -20004, 10, -4 }, { -4555, 10, -4 }, { 2104, 10, -4 }, { -1696, 10, -4 }, { 4004, 10, -4 }, { 17104, 10, -4 }, { 28304, 10, -4 }, { 17104, 10, -4 }, { 2628, 10, -3 }, { 19378, 10, -4 }, { 175, 10, -3 }, { 8304, 10, -4 }, { 175, 10, -3 }, { 31404, 10, -4 }, { 38304, 10, -4 }, { -23125, 10, -4 }, { -6467, 10, -4 }, { -23125, 10, -4 }, { 38304, 10, -4 }, { 21, 10, -3 }, { 179, 10, -4 }, { -38304, 10, -4 }, { -38304, 10, -4 }, { -64, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 20, 22, 23, 24, 25, 26, 28 }, aid2 { 1, 17, 2, 3, 4, 19, 18, 22, 20, 23, 24, 25, 26, 28, 27, 29, 27, 29 } } } } } }, 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 { 63, 10, 1 } }, { 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 9 }, { 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 7 }, { 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 '00000371E0783C000000000000000000000000000000000000003460 C1000000000000C14000001A00000800000D14A098023006800006008802A05200000200002420 000888010608C809363682151282714025E0110B9907C8ECFCCEC0000300001800008000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hy droxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-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 "1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hy droxymethyl)-2-oxanyl]-10H-anthracen-9-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hy droxymethyl)oxan-2-yl]-10H-anthracen-9-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hy droxymethyl)oxan-2-yl]-10H-anthracen-9-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-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidany l)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,8-dihydroxy-3-methylol-10-(3,4,5-trihydroxy-6-methylol-t etrahydropyran-2-yl)-10H-anthracen-9-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13( 7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H ,6-7H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AFHJQYHRLPMKHU-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 { -1, 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 "418.12638228" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H22O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C 3O)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C 3O)CO" }, { 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 { 168, 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 "418.12638228" } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }