PC-Compounds ::= { { id { id cid 3220 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 13, 28, 10, 11, 15, 29, 18, 30, 7, 11, 12, 10, 13, 9, 10, 15, 11, 16, 14, 21, 17, 17, 20, 19, 18, 22, 23, 19, 24, 25, 26, 27 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { 37817, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 72785, 10, -4 }, { 90602, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 72901, 10, -4 }, { 72901, 10, -4 }, { 28641, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 2, 10, 0 }, { 37773, 10, -4 }, { 72829, 10, -4 }, { 23284, 10, -4 }, { 87319, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 32484, 10, -4 }, { 78118, 10, -4 }, { 95984, 10, -4 } }, y { { 18592, 10, -4 }, { 18246, 10, -4 }, { -21754, 10, -4 }, { 18592, 10, -4 }, { -11995, 10, -4 }, { -6754, 10, -4 }, { 3246, 10, -4 }, { 3246, 10, -4 }, { -6754, 10, -4 }, { 8246, 10, -4 }, { -11754, 10, -4 }, { -121, 10, -2 }, { 8593, 10, -4 }, { -6962, 10, -4 }, { 8593, 10, -4 }, { -121, 10, -2 }, { 3454, 10, -4 }, { -6962, 10, -4 }, { 3454, 10, -4 }, { -11995, 10, -4 }, { -183, 10, -2 }, { -183, 10, -2 }, { 6575, 10, -4 }, { 6575, 10, -4 }, { -6638, 10, -4 }, { -15116, 10, -4 }, { -17353, 10, -4 }, { 21754, 10, -4 }, { 21754, 10, -4 }, { -8916, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 9, 12, 13, 14, 15, 16, 18 }, aid2 { 7, 12, 13, 9, 15, 16, 14, 17, 17, 19, 18, 19 } } } } } }, 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 { 434, 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 5 }, { 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 3 }, { 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 0 }, { 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 '00000371C07038000000000000000000000000000000000000003060 C0000000000000C14000001A00000800000C048098003206800002008802A05200000200002420 000088010608C808273682151280714025E0150899878BECF4CEE000030800180000C000061000 300000000000000000'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 "1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione" }, { 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 "1,3,8-trihydroxy-6-methylanthracene-9,10-dione" }, { 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 "1,3,8-trihydroxy-6-methylanthracene-9,10-dione" }, { 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 "1,3,8-trihydroxy-6-methylanthracene-9,10-dione" }, { 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 "3-methyl-1,6,8-tris(oxidanyl)anthracene-9,10-dione" }, { 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 "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19 )4-7(16)5-11(13)18/h2-5,16-18H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RHMXXJGYXNZAPX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "270.05282342" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H10O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "270.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)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 { 948, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "270.05282342" } }, count { heavy-atom 20, 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 1, tautomers -1 } } }