PC-Compounds ::= { { id { id cid 65099 }, 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, 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 }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38 }, aid2 { 9, 9, 10, 10, 9, 10, 17, 19, 29, 18, 20, 30, 12, 13, 15, 14, 16, 17, 21, 18, 22, 19, 23, 20, 24, 25, 26, 27, 28, 31, 39, 32, 40, 33, 41, 34, 42, 35, 43, 36, 44, 37, 45, 38, 46, 47, 48, 49, 50, 51, 52, 35, 53, 36, 54, 37, 55, 38, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 61084, 10, -4 }, { 69744, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 78405, 10, -4 }, { 1732, 10, -3 }, { 69744, 10, -4 }, { 69744, 10, -4 }, { 69744, 10, -4 }, { 866, 10, -3 }, { 69744, 10, -4 }, { 69744, 10, -4 }, { 78405, 10, -4 }, { 78405, 10, -4 }, { 61084, 10, -4 }, { 61084, 10, -4 }, { 78405, 10, -4 }, { 78405, 10, -4 }, { 61084, 10, -4 }, { 61084, 10, -4 }, { 87344, 10, -4 }, { 87344, 10, -4 }, { 52145, 10, -4 }, { 52145, 10, -4 }, { 87344, 10, -4 }, { 87344, 10, -4 }, { 52145, 10, -4 }, { 52145, 10, -4 }, { 69744, 10, -4 }, { 69744, 10, -4 }, { 96405, 10, -4 }, { 96405, 10, -4 }, { 43084, 10, -4 }, { 43084, 10, -4 }, { 96405, 10, -4 }, { 96405, 10, -4 }, { 43084, 10, -4 }, { 43084, 10, -4 }, { 87272, 10, -4 }, { 87272, 10, -4 }, { 52216, 10, -4 }, { 52216, 10, -4 }, { 87272, 10, -4 }, { 87272, 10, -4 }, { 52216, 10, -4 }, { 52216, 10, -4 }, { 63544, 10, -4 }, { 69744, 10, -4 }, { 75944, 10, -4 }, { 75944, 10, -4 }, { 69744, 10, -4 }, { 63544, 10, -4 }, { 101762, 10, -4 }, { 101762, 10, -4 }, { 37727, 10, -4 }, { 37727, 10, -4 }, { 101762, 10, -4 }, { 101762, 10, -4 }, { 37727, 10, -4 }, { 37727, 10, -4 } }, y { { 15, 10, -1 }, { 0, 10, 0 }, { 66403, 10, -4 }, { 51403, 10, -4 }, { 15, 10, -1 }, { 66403, 10, -4 }, { 51606, 10, -4 }, { 101606, 10, -4 }, { 1, 10, 0 }, { 61403, 10, -4 }, { 71606, 10, -4 }, { 81606, 10, -4 }, { 66606, 10, -4 }, { 86606, 10, -4 }, { 66606, 10, -4 }, { 86606, 10, -4 }, { 56606, 10, -4 }, { 96606, 10, -4 }, { 56606, 10, -4 }, { 96606, 10, -4 }, { 71953, 10, -4 }, { 8126, 10, -3 }, { 71953, 10, -4 }, { 8126, 10, -3 }, { 51259, 10, -4 }, { 101953, 10, -4 }, { 51259, 10, -4 }, { 101953, 10, -4 }, { 41606, 10, -4 }, { 111606, 10, -4 }, { 66814, 10, -4 }, { 86398, 10, -4 }, { 66814, 10, -4 }, { 86398, 10, -4 }, { 56398, 10, -4 }, { 96814, 10, -4 }, { 56398, 10, -4 }, { 96814, 10, -4 }, { 78152, 10, -4 }, { 7506, 10, -3 }, { 78152, 10, -4 }, { 7506, 10, -3 }, { 4506, 10, -3 }, { 108152, 10, -4 }, { 4506, 10, -3 }, { 108152, 10, -4 }, { 41606, 10, -4 }, { 35406, 10, -4 }, { 41606, 10, -4 }, { 111606, 10, -4 }, { 117806, 10, -4 }, { 111606, 10, -4 }, { 69935, 10, -4 }, { 83277, 10, -4 }, { 69935, 10, -4 }, { 83277, 10, -4 }, { 53277, 10, -4 }, { 99935, 10, -4 }, { 53277, 10, -4 }, { 99935, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34 }, aid2 { 17, 19, 18, 20, 13, 15, 14, 16, 17, 21, 18, 22, 19, 23, 20, 24, 25, 26, 27, 28, 31, 32, 33, 34, 35, 36, 37, 38, 35, 36, 37, 38 } } } } } }, 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 { 522, 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 6 }, { 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 0 }, { 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 1 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C78 C1820000000000B1FE00001C00040000000C08811E0432C0F30C5000A103246245008280202102 2008D8203864980820E2C09191842008608000C8C8071080C00E80000000000200000000000000 040000000000000000'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 "10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;d initrate" }, { 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 "10-methyl-9-(10-methyl-9-acridin-10-iumyl)acridin-10-ium;d initrate" }, { 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 "10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;d initrate" }, { 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 "10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;d initrate" }, { 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 "10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;d initrate" }, { 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 "10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;d initrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H22N2.2NO3/c1-29-23-15-7-3-11-19(23)27(20-12-4 -8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2*2-1(3)4/h3- 18H,1-2H3;;/q+2;2*-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KNJDBYZZKAZQNG-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 "510.15393443" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H22N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "510.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC= CC=C64)C.[N+](=O)([O-])[O-].[N+](=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 "C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC= CC=C64)C.[N+](=O)([O-])[O-].[N+](=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 { 134, 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 "510.15393443" } }, count { heavy-atom 38, 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 3, tautomers -1 } } }