PC-Compounds ::= { { id { id cid 60145449 }, 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 }, element { s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37 }, aid2 { 8, 9, 10, 11, 22, 23, 28, 58, 29, 59, 36, 64, 37, 65, 66, 67, 18, 26, 40, 19, 27, 41, 30, 34, 52, 31, 35, 53, 17, 18, 22, 19, 23, 24, 25, 21, 22, 28, 23, 29, 25, 38, 39, 30, 42, 43, 31, 44, 45, 32, 33, 46, 47, 48, 49, 33, 50, 51, 36, 54, 55, 37, 56, 57, 60, 61, 62, 63 }, order { single, single, 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, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 115418, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 14534, 10, -4 }, { 14534, 10, -4 }, { 7496, 10, -3 }, { 7496, 10, -3 }, { 124078, 10, -4 }, { 106757, 10, -4 }, { 110418, 10, -4 }, { 120418, 10, -4 }, { 49502, 10, -4 }, { 49502, 10, -4 }, { 6659, 10, -3 }, { 6659, 10, -3 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 49617, 10, -4 }, { 49617, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 58678, 10, -4 }, { 58678, 10, -4 }, { 58104, 10, -4 }, { 58104, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 57988, 10, -4 }, { 57988, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 66474, 10, -4 }, { 66474, 10, -4 }, { 75076, 10, -4 }, { 75076, 10, -4 }, { 64035, 10, -4 }, { 64035, 10, -4 }, { 44097, 10, -4 }, { 44097, 10, -4 }, { 64197, 10, -4 }, { 60291, 10, -4 }, { 60291, 10, -4 }, { 64197, 10, -4 }, { 51895, 10, -4 }, { 558, 10, -2 }, { 558, 10, -2 }, { 51895, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 71995, 10, -4 }, { 71995, 10, -4 }, { 60381, 10, -4 }, { 64286, 10, -4 }, { 64286, 10, -4 }, { 60381, 10, -4 }, { 9201, 10, -4 }, { 9201, 10, -4 }, { 81169, 10, -4 }, { 77264, 10, -4 }, { 77264, 10, -4 }, { 81169, 10, -4 }, { 80294, 10, -4 }, { 80294, 10, -4 }, { 129447, 10, -4 }, { 101388, 10, -4 } }, y { { 68805, 10, -4 }, { 48805, 10, -4 }, { 88805, 10, -4 }, { 48459, 10, -4 }, { 89151, 10, -4 }, { 3162, 10, -4 }, { 134449, 10, -4 }, { 73805, 10, -4 }, { 63805, 10, -4 }, { 77466, 10, -4 }, { 60145, 10, -4 }, { 48459, 10, -4 }, { 89151, 10, -4 }, { 2826, 10, -3 }, { 10935, 10, -3 }, { 63805, 10, -4 }, { 73805, 10, -4 }, { 58459, 10, -4 }, { 79152, 10, -4 }, { 63805, 10, -4 }, { 73805, 10, -4 }, { 58805, 10, -4 }, { 78805, 10, -4 }, { 63597, 10, -4 }, { 74013, 10, -4 }, { 4336, 10, -3 }, { 94251, 10, -4 }, { 58459, 10, -4 }, { 79152, 10, -4 }, { 3336, 10, -3 }, { 10425, 10, -3 }, { 63597, 10, -4 }, { 74013, 10, -4 }, { 18261, 10, -4 }, { 119349, 10, -4 }, { 13161, 10, -4 }, { 124449, 10, -4 }, { 60476, 10, -4 }, { 77134, 10, -4 }, { 45422, 10, -4 }, { 92189, 10, -4 }, { 42212, 10, -4 }, { 49161, 10, -4 }, { 8845, 10, -3 }, { 95398, 10, -4 }, { 34507, 10, -4 }, { 27559, 10, -4 }, { 110051, 10, -4 }, { 103103, 10, -4 }, { 60476, 10, -4 }, { 77134, 10, -4 }, { 31298, 10, -4 }, { 106312, 10, -4 }, { 19408, 10, -4 }, { 1246, 10, -3 }, { 125151, 10, -4 }, { 118202, 10, -4 }, { 45297, 10, -4 }, { 92313, 10, -4 }, { 12014, 10, -4 }, { 18962, 10, -4 }, { 118648, 10, -4 }, { 125596, 10, -4 }, { 0, 10, 0 }, { 13761, 10, -3 }, { 70705, 10, -4 }, { 66905, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20, 20, 21, 24, 28, 29, 32 }, aid2 { 17, 18, 19, 24, 25, 21, 28, 29, 25, 32, 33, 33 } } } } } }, 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 { 653, 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 14 }, { 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 10 }, { 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 '00000371E07BBC004000000000000000000000000000000000003060 C0000000000000C14000001E00100800000C0CE1980630C682C002808802A45240308200002522 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-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;sulfuric acid" }, { 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-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;sulfuric acid" }, { 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-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;sulfuric acid" }, { 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-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;sulfuric acid" }, { 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[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidany l)anthracene-9,10-dione;sulfuric acid" }, { 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-(2-hydroxyethylamino)ethylamino]-9 ,10-anthraquinone;sulfuric acid" }, { 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.H2O4S/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;1-5(2,3)4/h1- 4,23-30H,5-12H2;(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BFASINVJZZGALO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "542.16826434" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H30N4O10S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "542.6" }, { 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.O S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", 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.O S(=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 { 246, 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 "542.16826434" } }, count { heavy-atom 37, 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 2, tautomers -1 } } }