PC-Compounds ::= { { id { id cid 70500905 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, element { o, o, o, o, o, o, o, o, o, o, n, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 42, 42, 43, 43, 43, 44, 45, 46, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57 }, aid2 { 30, 31, 32, 33, 44, 93, 45, 94, 46, 95, 47, 96, 56, 101, 57, 102, 22, 34, 62, 23, 35, 63, 36, 37, 72, 24, 42, 73, 25, 43, 74, 48, 54, 87, 49, 55, 88, 20, 22, 30, 21, 23, 31, 24, 32, 25, 33, 38, 39, 40, 41, 28, 30, 44, 29, 31, 45, 32, 46, 33, 47, 36, 58, 59, 37, 60, 61, 64, 65, 66, 67, 40, 68, 41, 69, 70, 71, 48, 75, 76, 49, 77, 78, 50, 51, 52, 53, 79, 80, 81, 82, 52, 83, 53, 84, 85, 86, 56, 89, 90, 57, 91, 92, 97, 98, 99, 100 }, order { double, double, 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, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, conformers { { x { { 80809, 10, -4 }, { 4666, 10, -3 }, { 114978, 10, -4 }, { 4666, 10, -3 }, { 71423, 10, -4 }, { 29176, 10, -4 }, { 106184, 10, -4 }, { 29176, 10, -4 }, { 176294, 10, -4 }, { 89603, 10, -4 }, { 89603, 10, -4 }, { 64144, 10, -4 }, { 81232, 10, -4 }, { 124363, 10, -4 }, { 64144, 10, -4 }, { 150502, 10, -4 }, { 81232, 10, -4 }, { 98125, 10, -4 }, { 55321, 10, -4 }, { 106667, 10, -4 }, { 55321, 10, -4 }, { 98205, 10, -4 }, { 6426, 10, -3 }, { 115882, 10, -4 }, { 6426, 10, -3 }, { 8912, 10, -3 }, { 38, 10, -1 }, { 97662, 10, -4 }, { 38, 10, -1 }, { 89351, 10, -4 }, { 4666, 10, -3 }, { 106436, 10, -4 }, { 4666, 10, -3 }, { 89719, 10, -4 }, { 72746, 10, -4 }, { 81117, 10, -4 }, { 72631, 10, -4 }, { 107305, 10, -4 }, { 73321, 10, -4 }, { 116203, 10, -4 }, { 73321, 10, -4 }, { 133192, 10, -4 }, { 72746, 10, -4 }, { 79905, 10, -4 }, { 29061, 10, -4 }, { 97582, 10, -4 }, { 29061, 10, -4 }, { 141673, 10, -4 }, { 72631, 10, -4 }, { 79584, 10, -4 }, { 2, 10, 0 }, { 88482, 10, -4 }, { 2, 10, 0 }, { 158984, 10, -4 }, { 81117, 10, -4 }, { 167812, 10, -4 }, { 89719, 10, -4 }, { 91906, 10, -4 }, { 95812, 10, -4 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 84198, 10, -4 }, { 5874, 10, -3 }, { 78929, 10, -4 }, { 75024, 10, -4 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 107424, 10, -4 }, { 78678, 10, -4 }, { 121654, 10, -4 }, { 78678, 10, -4 }, { 86637, 10, -4 }, { 124148, 10, -4 }, { 5874, 10, -3 }, { 129374, 10, -4 }, { 137339, 10, -4 }, { 78839, 10, -4 }, { 74934, 10, -4 }, { 145492, 10, -4 }, { 137526, 10, -4 }, { 66538, 10, -4 }, { 70443, 10, -4 }, { 74133, 10, -4 }, { 14643, 10, -4 }, { 88362, 10, -4 }, { 14643, 10, -4 }, { 150717, 10, -4 }, { 86637, 10, -4 }, { 162802, 10, -4 }, { 154836, 10, -4 }, { 75024, 10, -4 }, { 78929, 10, -4 }, { 6595, 10, -3 }, { 23843, 10, -4 }, { 106112, 10, -4 }, { 23843, 10, -4 }, { 163994, 10, -4 }, { 17196, 10, -3 }, { 95812, 10, -4 }, { 91906, 10, -4 }, { 181767, 10, -4 }, { 94936, 10, -4 } }, y { { 53727, 10, -4 }, { -7032, 10, -4 }, { 74522, 10, -4 }, { -47032, 10, -4 }, { 68482, 10, -4 }, { -6686, 10, -4 }, { 89638, 10, -4 }, { -47378, 10, -4 }, { 61569, 10, -4 }, { -92675, 10, -4 }, { 38611, 10, -4 }, { -6686, 10, -4 }, { 13513, 10, -4 }, { 59767, 10, -4 }, { -47378, 10, -4 }, { 55671, 10, -4 }, { -67577, 10, -4 }, { 54127, 10, -4 }, { -22032, 10, -4 }, { 59326, 10, -4 }, { -32032, 10, -4 }, { 43711, 10, -4 }, { -16685, 10, -4 }, { 54469, 10, -4 }, { -37379, 10, -4 }, { 68923, 10, -4 }, { -22032, 10, -4 }, { 74122, 10, -4 }, { -32032, 10, -4 }, { 58926, 10, -4 }, { -17032, 10, -4 }, { 69323, 10, -4 }, { -37032, 10, -4 }, { 28612, 10, -4 }, { -1586, 10, -4 }, { 23512, 10, -4 }, { 8413, 10, -4 }, { 38643, 10, -4 }, { -21824, 10, -4 }, { 44058, 10, -4 }, { -3224, 10, -3 }, { 5507, 10, -3 }, { -52478, 10, -4 }, { 7378, 10, -3 }, { -16685, 10, -4 }, { 84538, 10, -4 }, { -37379, 10, -4 }, { 60368, 10, -4 }, { -62477, 10, -4 }, { 84191, 10, -4 }, { -21824, 10, -4 }, { 89606, 10, -4 }, { -3224, 10, -3 }, { 60968, 10, -4 }, { -77576, 10, -4 }, { 56272, 10, -4 }, { -82676, 10, -4 }, { 22811, 10, -4 }, { 29759, 10, -4 }, { -7387, 10, -4 }, { -439, 10, -4 }, { 41649, 10, -4 }, { -3648, 10, -4 }, { 29313, 10, -4 }, { 22365, 10, -4 }, { 14214, 10, -4 }, { 7266, 10, -4 }, { 32444, 10, -4 }, { -18703, 10, -4 }, { 41104, 10, -4 }, { -35361, 10, -4 }, { 10475, 10, -4 }, { 65963, 10, -4 }, { -50416, 10, -4 }, { 50185, 10, -4 }, { 50462, 10, -4 }, { -53625, 10, -4 }, { -46676, 10, -4 }, { 65252, 10, -4 }, { 64976, 10, -4 }, { -6133, 10, -3 }, { -68278, 10, -4 }, { 87145, 10, -4 }, { -18703, 10, -4 }, { 95805, 10, -4 }, { -35361, 10, -4 }, { 49475, 10, -4 }, { -64539, 10, -4 }, { 65853, 10, -4 }, { 65577, 10, -4 }, { -76429, 10, -4 }, { -83377, 10, -4 }, { 71394, 10, -4 }, { -3524, 10, -4 }, { 95837, 10, -4 }, { -5054, 10, -3 }, { 51387, 10, -4 }, { 51663, 10, -4 }, { -83823, 10, -4 }, { -76875, 10, -4 }, { 58657, 10, -4 }, { -95837, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 38, 39, 44, 45, 46, 47, 50, 51 }, aid2 { 20, 22, 21, 23, 24, 25, 38, 39, 40, 41, 28, 44, 29, 45, 46, 47, 40, 41, 50, 51, 52, 53, 52, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 127, 10, 1 } }, { 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 17 }, { 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 13 }, { 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 20 }, { 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 '00000371F07FBC000000000000000000000000000000000000003060 C1830000000000C15400001E00100800000C0CE1980630C682C002008802A45240008200002522 000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000 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-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxo-1-anthryl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hy droxyethylamino)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 "2021.05.07" }, value sval "1-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxo-1-anthracenyl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-( 2-hydroxyethylamino)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 "2021.05.07" }, value sval "1-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxoanthracen-1-yl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-( 2-hydroxyethylamino)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 "2021.05.07" }, value sval "1-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxoanthracen-1-yl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-( 2-hydroxyethylamino)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 "2021.05.07" }, value sval "1-[2-(2-hydroxyethylamino)ethylamino]-4-[2-[2-[[4-[2-(2-hy droxyethylamino)ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen -1-yl]amino]ethylamino]ethylamino]-5,8-bis(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 "2021.05.07" }, value sval "1-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-diketo-1-anthryl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-h ydroxyethylamino)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/C40H45N7O10/c48-19-17-42-11-15-46-23-3-1-21(29-31 (23)39(56)35-27(52)7-5-25(50)33(35)37(29)54)44-13-9-41-10-14-45-22-2-4-24(47-1 6-12-43-18-20-49)32-30(22)38(55)34-26(51)6-8-28(53)36(34)40(32)57/h1-8,41-53H, 9-20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCXZDQXUZOFYMV-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 { 36, 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 "783.32279066" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C40H45N7O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "783.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C2C(=C1NCCNCCNC3=C4C(=C(C=C3)NCCNCCO)C(=O)C5=C(C=CC (=C5C4=O)O)O)C(=O)C6=C(C=CC(=C6C2=O)O)O)NCCNCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C2C(=C1NCCNCCNC3=C4C(=C(C=C3)NCCNCCO)C(=O)C5=C(C=CC (=C5C4=O)O)O)C(=O)C6=C(C=CC(=C6C2=O)O)O)NCCNCCO" }, { 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 { 274, 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 "783.32279066" } }, count { heavy-atom 57, 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 } } }