PC-Compounds ::= { { id { id cid 70531101 }, 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 }, element { o, o, o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 27, 28, 28, 29 }, aid2 { 8, 12, 19, 23, 26, 52, 27, 53, 8, 9, 11, 13, 15, 43, 10, 30, 12, 31, 32, 14, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 21, 44, 45, 46, 18, 19, 23, 24, 20, 22, 26, 25, 47, 23, 27, 25, 48, 49, 28, 29, 29, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 30, 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, 53 }, conformers { { x { { 97019, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 81232, 10, -4 }, { 64144, 10, -4 }, { 90414, 10, -4 }, { 82163, 10, -4 }, { 92606, 10, -4 }, { 72631, 10, -4 }, { 9192, 10, -3 }, { 72746, 10, -4 }, { 102152, 10, -4 }, { 6426, 10, -3 }, { 104344, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 85642, 10, -4 }, { 81443, 10, -4 }, { 75963, 10, -4 }, { 86413, 10, -4 }, { 91815, 10, -4 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 97554, 10, -4 }, { 89936, 10, -4 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 108345, 10, -4 }, { 102944, 10, -4 }, { 5874, 10, -3 }, { 98295, 10, -4 }, { 105703, 10, -4 }, { 110393, 10, -4 }, { 78678, 10, -4 }, { 64188, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 23843, 10, -4 }, { 23843, 10, -4 } }, y { { 29499, 10, -4 }, { 5407, 10, -4 }, { -34593, 10, -4 }, { 5753, 10, -4 }, { -34939, 10, -4 }, { 25952, 10, -4 }, { 5753, 10, -4 }, { 2199, 10, -3 }, { 35909, 10, -4 }, { 12234, 10, -4 }, { 20852, 10, -4 }, { 38101, 10, -4 }, { 10853, 10, -4 }, { 9254, 10, -4 }, { -4246, 10, -4 }, { -503, 10, -4 }, { -9593, 10, -4 }, { -19593, 10, -4 }, { -4593, 10, -4 }, { -9593, 10, -4 }, { -9385, 10, -4 }, { -19593, 10, -4 }, { -24593, 10, -4 }, { -2494, 10, -3 }, { -19801, 10, -4 }, { -4246, 10, -4 }, { -2494, 10, -3 }, { -9385, 10, -4 }, { -19801, 10, -4 }, { 18033, 10, -4 }, { 42067, 10, -4 }, { 35837, 10, -4 }, { 11946, 10, -4 }, { 6085, 10, -4 }, { 26653, 10, -4 }, { 19705, 10, -4 }, { 40688, 10, -4 }, { 43975, 10, -4 }, { 5052, 10, -4 }, { 12, 10, -1 }, { 9542, 10, -4 }, { 15403, 10, -4 }, { 8791, 10, -4 }, { -1862, 10, -4 }, { -6552, 10, -4 }, { 856, 10, -4 }, { -6264, 10, -4 }, { -31139, 10, -4 }, { -22922, 10, -4 }, { -6264, 10, -4 }, { -22922, 10, -4 }, { 8915, 10, -4 }, { -38101, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 15, 15, 17, 18, 20, 20, 21, 22, 24, 26, 27, 28 }, aid2 { 10, 17, 21, 18, 24, 22, 26, 25, 27, 25, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 614, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003060 C0000000000000C14000001E00100800000C0CE1980632C683C006008802A45240008200002522 000888810E6CC80A663EC295939F71C864F011D8D9C7DFD8F38E81000140001A00008200068000 340000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,4-dihydroxy-5-[2-(2-propyloxazolidin-3-yl)ethylamino]ant hracene-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 "2021.05.07" }, value sval "1,4-dihydroxy-5-[2-(2-propyl-3-oxazolidinyl)ethylamino]ant hracene-9,10-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,4-dihydroxy-5-[2-(2-propyl-1,3-oxazolidin-3-yl)ethylamin o]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,4-dihydroxy-5-[2-(2-propyl-1,3-oxazolidin-3-yl)ethylamin o]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,4-bis(oxidanyl)-5-[2-(2-propyl-1,3-oxazolidin-3-yl)ethyl amino]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,4-dihydroxy-5-[2-(2-propyloxazolidin-3-yl)ethylamino]-9, 10-anthraquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H24N2O5/c1-2-4-17-24(11-12-29-17)10-9-23-14-6- 3-5-13-18(14)22(28)20-16(26)8-7-15(25)19(20)21(13)27/h3,5-8,17,23,25-26H,2,4,9 -12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GDMIPLDYUWNBTO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "396.16852187" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1N(CCO1)CCNC2=CC=CC3=C2C(=O)C4=C(C=CC(=C4C3=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1N(CCO1)CCNC2=CC=CC3=C2C(=O)C4=C(C=CC(=C4C3=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 "2021.05.07" }, value fval { 991, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.16852187" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }