PC-Compounds ::= { { id { id cid 45039947 }, 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, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, o, n, n, 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, h, h, h, h }, isotope { { aid 49, value 2 }, { aid 50, value 2 }, { aid 51, value 2 }, { aid 52, value 2 }, { aid 55, value 2 }, { aid 56, value 2 }, { aid 57, value 2 }, { aid 58, value 2 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 17, 18, 23, 53, 24, 54, 31, 59, 32, 60, 13, 21, 35, 14, 22, 36, 25, 29, 47, 26, 30, 48, 12, 13, 17, 14, 18, 19, 20, 16, 17, 23, 18, 24, 20, 33, 34, 25, 37, 38, 26, 39, 40, 27, 28, 41, 42, 43, 44, 28, 45, 46, 31, 49, 50, 32, 51, 52, 55, 56, 57, 58 }, order { double, double, single, 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, double, single, double, double, 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 } }, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 80886, 10, -4 }, { 80886, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 81232, 10, -4 }, { 81232, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 72746, 10, -4 }, { 72746, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72631, 10, -4 }, { 72631, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81117, 10, -4 }, { 81117, 10, -4 }, { 81001, 10, -4 }, { 81001, 10, -4 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 5874, 10, -3 }, { 78839, 10, -4 }, { 74934, 10, -4 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 66538, 10, -4 }, { 70443, 10, -4 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86637, 10, -4 }, { 86637, 10, -4 }, { 87316, 10, -4 }, { 74917, 10, -4 }, { 87316, 10, -4 }, { 74917, 10, -4 }, { 23843, 10, -4 }, { 23843, 10, -4 }, { 87201, 10, -4 }, { 74802, 10, -4 }, { 87201, 10, -4 }, { 74802, 10, -4 }, { 86219, 10, -4 }, { 86219, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { -20346, 10, -4 }, { 20346, 10, -4 }, { -70543, 10, -4 }, { 70543, 10, -4 }, { -20346, 10, -4 }, { 20346, 10, -4 }, { -40545, 10, -4 }, { 40545, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -25446, 10, -4 }, { 25446, 10, -4 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -35445, 10, -4 }, { 35445, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -50544, 10, -4 }, { 50544, 10, -4 }, { -60544, 10, -4 }, { 60544, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -23384, 10, -4 }, { 23384, 10, -4 }, { -26593, 10, -4 }, { -19645, 10, -4 }, { 19645, 10, -4 }, { 26593, 10, -4 }, { -34298, 10, -4 }, { -41246, 10, -4 }, { 41246, 10, -4 }, { 34298, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -37507, 10, -4 }, { 37507, 10, -4 }, { -50616, 10, -4 }, { -50472, 10, -4 }, { 50616, 10, -4 }, { 50472, 10, -4 }, { -23508, 10, -4 }, { 23508, 10, -4 }, { -60615, 10, -4 }, { -60472, 10, -4 }, { 60615, 10, -4 }, { 60472, 10, -4 }, { -73705, 10, -4 }, { 73705, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 14, 15, 15, 16, 19, 23, 24, 27 }, aid2 { 12, 13, 14, 19, 20, 16, 23, 24, 20, 27, 28, 28 } } } } } }, 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 { 571, 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 8 }, { 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 12 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060 C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522 000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000 340000000000000000'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 "1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxy- ethyl)amino]ethylamino]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 "1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxye thyl)amino]ethylamino]anthracene-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 "1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxye thyl)amino]ethylamino]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxye thyl)amino]ethylamino]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,4-bis(oxidanyl)-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-oxid anyl-ethyl)amino]ethylamino]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 "1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxy- ethyl)amino]ethylamino]-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/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24 -10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/ i9D2,10D2,11D2,12D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KKZJGLLVHKMTCM-PMCMNDOISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.25109859" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H28N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2H]C([2H])(C([2H])([2H])O)NCCNC1=C2C(=C(C=C1)NCCNC([2H])( [2H])C([2H])([2H])O)C(=O)C3=C(C=CC(=C3C2=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 { 163, 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 "452.25109859" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 8, covalent-unit 1, tautomers -1 } } }