PC-Compounds ::= { { id { id cid 69294475 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 43, 44, 44 }, aid2 { 21, 22, 27, 66, 28, 67, 35, 72, 36, 73, 40, 79, 41, 80, 45, 81, 45, 17, 25, 48, 18, 26, 49, 29, 33, 60, 30, 34, 61, 16, 17, 21, 18, 22, 23, 24, 20, 21, 27, 22, 28, 24, 46, 47, 29, 50, 51, 30, 52, 53, 31, 32, 54, 55, 56, 57, 32, 58, 59, 35, 62, 63, 36, 64, 65, 68, 69, 70, 71, 38, 39, 43, 40, 74, 42, 75, 41, 42, 76, 44, 77, 45, 78 }, order { 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, 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, double, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { planar { left 43, ltop 37, lbottom 77, right 44, rtop 78, rbottom 45, parity opposite, type planar } }, 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 }, conformers { { x { { 92205, 10, -4 }, { 92205, 10, -4 }, { 74721, 10, -4 }, { 74721, 10, -4 }, { 135148, 10, -4 }, { 135148, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 109689, 10, -4 }, { 109689, 10, -4 }, { 126777, 10, -4 }, { 126777, 10, -4 }, { 100865, 10, -4 }, { 100865, 10, -4 }, { 109805, 10, -4 }, { 109805, 10, -4 }, { 83545, 10, -4 }, { 83545, 10, -4 }, { 92205, 10, -4 }, { 92205, 10, -4 }, { 118866, 10, -4 }, { 118866, 10, -4 }, { 118291, 10, -4 }, { 118291, 10, -4 }, { 74606, 10, -4 }, { 74606, 10, -4 }, { 118176, 10, -4 }, { 118176, 10, -4 }, { 65545, 10, -4 }, { 65545, 10, -4 }, { 126662, 10, -4 }, { 126662, 10, -4 }, { 135264, 10, -4 }, { 135264, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 124223, 10, -4 }, { 124223, 10, -4 }, { 104284, 10, -4 }, { 104284, 10, -4 }, { 124384, 10, -4 }, { 120479, 10, -4 }, { 120479, 10, -4 }, { 124384, 10, -4 }, { 112083, 10, -4 }, { 115988, 10, -4 }, { 115988, 10, -4 }, { 112083, 10, -4 }, { 60188, 10, -4 }, { 60188, 10, -4 }, { 132182, 10, -4 }, { 132182, 10, -4 }, { 120569, 10, -4 }, { 124474, 10, -4 }, { 124474, 10, -4 }, { 120569, 10, -4 }, { 69388, 10, -4 }, { 69388, 10, -4 }, { 141357, 10, -4 }, { 137451, 10, -4 }, { 137451, 10, -4 }, { 141357, 10, -4 }, { 140481, 10, -4 }, { 140481, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 4001, 10, -3 } }, y { { 48805, 10, -4 }, { 88805, 10, -4 }, { 48459, 10, -4 }, { 89151, 10, -4 }, { 3162, 10, -4 }, { 134449, 10, -4 }, { 47255, 10, -4 }, { 37255, 10, -4 }, { 97255, 10, -4 }, { 97255, 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 }, { 67255, 10, -4 }, { 62255, 10, -4 }, { 62255, 10, -4 }, { 52255, 10, -4 }, { 47255, 10, -4 }, { 52255, 10, -4 }, { 77255, 10, -4 }, { 82255, 10, -4 }, { 92255, 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 }, { 65355, 10, -4 }, { 65355, 10, -4 }, { 49155, 10, -4 }, { 80355, 10, -4 }, { 79155, 10, -4 }, { 50355, 10, -4 }, { 34155, 10, -4 }, { 103455, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19, 19, 20, 23, 27, 28, 31, 37, 37, 38, 39, 40, 41 }, aid2 { 16, 17, 18, 23, 24, 20, 27, 28, 24, 31, 32, 32, 38, 39, 40, 42, 41, 42 } } } } } }, 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 { 783, 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 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { 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 14 }, { 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 '00000371F07BBC000000000000000000000000000000000000003060 C1800000000000C15000001E00100800000C0CE1980630CE82C002008802A4D248008200002522 000888810EECC80B763EC295939471C964F011D9D9C7DFD8F38EA1008140001A4000C201068000 348000000000000000'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-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" }, { 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-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid" }, { 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-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" }, { 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-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" }, { 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[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidany l)anthracene-9,10-dione;(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoic acid" }, { 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-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9 ,10-anthraquinone;(E)-3-(3,4-dihydroxyphenyl)acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28N4O6.C9H8O4/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;10-7-3-1-6(5 -8(7)11)2-4-9(12)13/h1-4,23-30H,5-12H2;1-5,10-11H,(H,12,13)/b;4-2+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KINGPEAJKDATDV-QGLCECKVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "624.24314336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H36N4O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "624.6" }, { 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(=C(C=C1C=CC(=O)O)O)O.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 "2021.05.07" }, value sval "C1=CC(=C(C=C1/C=C/C(=O)O)O)O.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3 =C(C=CC(=C3C2=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 { 241, 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 "624.24314336" } }, count { heavy-atom 45, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }