PC-Compounds ::= { { id { id cid 70481103 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 18, 49, 15, 20, 52, 17, 31, 59, 32, 60, 16, 23, 35, 19, 25, 39, 27, 29, 47, 28, 30, 48, 14, 15, 16, 13, 17, 18, 15, 20, 17, 22, 24, 19, 21, 21, 33, 26, 34, 27, 36, 37, 26, 38, 28, 40, 41, 42, 43, 44, 45, 46, 31, 50, 51, 32, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, 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 } }, 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 { { 8576, 10, -3 }, { 68276, 10, -4 }, { 8576, 10, -3 }, { 68276, 10, -4 }, { 25333, 10, -4 }, { 155538, 10, -4 }, { 50792, 10, -4 }, { 103577, 10, -4 }, { 33704, 10, -4 }, { 129577, 10, -4 }, { 59616, 10, -4 }, { 76936, 10, -4 }, { 76936, 10, -4 }, { 59616, 10, -4 }, { 68276, 10, -4 }, { 50676, 10, -4 }, { 68276, 10, -4 }, { 85876, 10, -4 }, { 94936, 10, -4 }, { 85876, 10, -4 }, { 94936, 10, -4 }, { 50676, 10, -4 }, { 4219, 10, -3 }, { 41616, 10, -4 }, { 112257, 10, -4 }, { 41616, 10, -4 }, { 42306, 10, -4 }, { 120898, 10, -4 }, { 33819, 10, -4 }, { 138218, 10, -4 }, { 25218, 10, -4 }, { 146897, 10, -4 }, { 100294, 10, -4 }, { 50748, 10, -4 }, { 56197, 10, -4 }, { 40002, 10, -4 }, { 36097, 10, -4 }, { 36258, 10, -4 }, { 103553, 10, -4 }, { 10829, 10, -3 }, { 11626, 10, -3 }, { 36258, 10, -4 }, { 44493, 10, -4 }, { 48399, 10, -4 }, { 124864, 10, -4 }, { 116894, 10, -4 }, { 28299, 10, -4 }, { 129601, 10, -4 }, { 91093, 10, -4 }, { 36007, 10, -4 }, { 39912, 10, -4 }, { 91093, 10, -4 }, { 142185, 10, -4 }, { 134214, 10, -4 }, { 2303, 10, -3 }, { 19125, 10, -4 }, { 14293, 10, -3 }, { 150901, 10, -4 }, { 2, 10, 0 }, { 16092, 10, -3 } }, y { { 42995, 10, -4 }, { 2649, 10, -4 }, { 2303, 10, -4 }, { 42649, 10, -4 }, { -42995, 10, -4 }, { 3309, 10, -3 }, { 2303, 10, -4 }, { 3289, 10, -3 }, { -17896, 10, -4 }, { 2799, 10, -3 }, { 17649, 10, -4 }, { 27649, 10, -4 }, { 17649, 10, -4 }, { 27649, 10, -4 }, { 12649, 10, -4 }, { 12302, 10, -4 }, { 32649, 10, -4 }, { 32995, 10, -4 }, { 27857, 10, -4 }, { 12302, 10, -4 }, { 17441, 10, -4 }, { 32995, 10, -4 }, { -2797, 10, -4 }, { 17441, 10, -4 }, { 27924, 10, -4 }, { 27857, 10, -4 }, { -12796, 10, -4 }, { 32957, 10, -4 }, { -27896, 10, -4 }, { 33024, 10, -4 }, { -32995, 10, -4 }, { 28057, 10, -4 }, { 1432, 10, -3 }, { 39195, 10, -4 }, { -735, 10, -4 }, { 3004, 10, -4 }, { -3944, 10, -4 }, { 1432, 10, -3 }, { 3909, 10, -3 }, { 23159, 10, -4 }, { 2319, 10, -3 }, { 30978, 10, -4 }, { -18598, 10, -4 }, { -11649, 10, -4 }, { 37722, 10, -4 }, { 37691, 10, -4 }, { -14858, 10, -4 }, { 2179, 10, -3 }, { 46156, 10, -4 }, { -33697, 10, -4 }, { -26748, 10, -4 }, { -859, 10, -4 }, { 37788, 10, -4 }, { 37758, 10, -4 }, { -27194, 10, -4 }, { -34142, 10, -4 }, { 23292, 10, -4 }, { 23323, 10, -4 }, { -46156, 10, -4 }, { 30011, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 14, 16, 18, 19, 20, 22, 24 }, aid2 { 14, 16, 13, 18, 20, 22, 24, 19, 21, 21, 26, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 623, 10, 0 } }, { 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 10 }, { 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 8 }, { 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 12 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060 C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522 000888810F6CC80A763ED295939471C866F019D8D9C7DFD9F39E89000142001A10009200068400 342000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione" }, { 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 "1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,5-bis[2-(2-hydroxyethylamino)ethylamino]-1,4-bis(oxidany l)anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]-9 ,10-anthraquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H28N4O6/c27-10-8-23-4-6-25-14-3-1-2-13-17(14)2 2(32)18-16(29)12-15(21(31)19(18)20(13)30)26-7-5-24-9-11-28/h1-3,12,23-29,31H,4 -11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YGYFXXFTGBVKFM-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, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.20088463" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H28N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.5" }, { 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)NCCNCCO)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCNCCO)O" }, { 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)NCCNCCO)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCNCCO)O" }, { 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 { 163, 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 "444.20088463" } }, 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 0, covalent-unit 1, tautomers -1 } } }