PC-Compounds ::= { { id { id cid 75578 }, 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 }, element { 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, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 21, 24, 4, 7, 10, 11, 42, 43, 13, 17, 45, 20, 32, 56, 8, 33, 34, 9, 12, 15, 19, 35, 36, 37, 38, 39, 40, 13, 41, 14, 15, 26, 44, 17, 18, 21, 25, 20, 24, 46, 47, 48, 27, 22, 23, 28, 24, 29, 27, 49, 50, 51, 52, 53, 30, 54, 31, 55, 31, 57, 58, 59, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, 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, 61 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 72399, 10, -4 }, { 63682, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 81117, 10, -4 }, { 81232, 10, -4 }, { 8995, 10, -3 }, { 77299, 10, -4 }, { 675, 10, -2 }, { 72631, 10, -4 }, { 72746, 10, -4 }, { 81464, 10, -4 }, { 90066, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 98552, 10, -4 }, { 6426, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 81579, 10, -4 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72746, 10, -4 }, { 87235, 10, -4 }, { 8317, 10, -3 }, { 82704, 10, -4 }, { 80337, 10, -4 }, { 71894, 10, -4 }, { 62095, 10, -4 }, { 64462, 10, -4 }, { 72905, 10, -4 }, { 67226, 10, -4 }, { 6361, 10, -3 }, { 58349, 10, -4 }, { 9547, 10, -3 }, { 5874, 10, -3 }, { 101714, 10, -4 }, { 103885, 10, -4 }, { 9539, 10, -3 }, { 78678, 10, -4 }, { 7538, 10, -3 }, { 81651, 10, -4 }, { 87779, 10, -4 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 5874, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 69584, 10, -4 }, { 78079, 10, -4 }, { 75908, 10, -4 } }, y { { -549, 10, -4 }, { -40549, 10, -4 }, { 34895, 10, -4 }, { 39795, 10, -4 }, { -203, 10, -4 }, { -40894, 10, -4 }, { 29996, 10, -4 }, { 19996, 10, -4 }, { 15097, 10, -4 }, { 43613, 10, -4 }, { 26178, 10, -4 }, { 14896, 10, -4 }, { 4897, 10, -4 }, { -2, 10, -4 }, { 5097, 10, -4 }, { -15549, 10, -4 }, { -10202, 10, -4 }, { -25549, 10, -4 }, { 20197, 10, -4 }, { -30895, 10, -4 }, { -10549, 10, -4 }, { -15549, 10, -4 }, { -25549, 10, -4 }, { -30549, 10, -4 }, { -1534, 10, -3 }, { -10002, 10, -4 }, { -25757, 10, -4 }, { -10202, 10, -4 }, { -30895, 10, -4 }, { -1534, 10, -3 }, { -25757, 10, -4 }, { -45994, 10, -4 }, { 2899, 10, -3 }, { 35846, 10, -4 }, { 40575, 10, -4 }, { 49018, 10, -4 }, { 4665, 10, -3 }, { 29215, 10, -4 }, { 20773, 10, -4 }, { 2314, 10, -3 }, { 17934, 10, -4 }, { 45994, 10, -4 }, { 36633, 10, -4 }, { 206, 10, -3 }, { 2835, 10, -4 }, { 14864, 10, -4 }, { 23359, 10, -4 }, { 2553, 10, -3 }, { -1222, 10, -3 }, { -10073, 10, -4 }, { -16201, 10, -4 }, { -993, 10, -3 }, { -28877, 10, -4 }, { -4002, 10, -4 }, { -37095, 10, -4 }, { -43932, 10, -4 }, { -1222, 10, -3 }, { -28877, 10, -4 }, { -51328, 10, -4 }, { -49156, 10, -4 }, { -40661, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 12, 13, 14, 16, 16, 17, 18, 20, 22, 22, 23, 25, 28, 29, 30 }, aid2 { 9, 12, 15, 13, 14, 15, 17, 18, 25, 20, 27, 23, 28, 29, 27, 30, 31, 31 } } } } } }, charge 1, 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 { 71, 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 "2021.10.14" }, value ival 5 }, { 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 3 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1800000000000C15000001E00180000000C0CC1980432C083C200008802A45240008200002502 0018A8810864C808207AC09591842188609000C8C9C71D88C08EC8008240001200009001048000 240000000000000000'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 "amino-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-dioxo-1-anth ryl]amino]phenyl]methyl]-dimethyl-ammonium" }, { 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 "amino-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-dioxo-1-anth racenyl]amino]phenyl]methyl]-dimethylammonium" }, { 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 "amino-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-dioxoanthrac en-1-yl]amino]phenyl]methyl]-dimethylazanium" }, { 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 "amino-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-dioxoanthrac en-1-yl]amino]phenyl]methyl]-dimethylazanium" }, { 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 "azanyl-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-bis(oxidany lidene)anthracen-1-yl]amino]phenyl]methyl]-dimethyl-azanium" }, { 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 "amino-[5-[[9,10-diketo-4-(methylamino)-1-anthryl]amino]-2, 4-dimethyl-benzyl]-dimethyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H28N4O2/c1-15-12-16(2)22(13-17(15)14-30(4,5)27 )29-21-11-10-20(28-3)23-24(21)26(32)19-9-7-6-8-18(19)25(23)31/h6-13H,14,27H2,1 -5H3,(H-,28,29,31,32)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NJKKBIGCRHNAGV-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.22905118" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H29N4O2+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1C[N+](C)(C)N)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=C C=C4C3=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1C[N+](C)(C)N)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=C C=C4C3=O)C" }, { 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 { 842, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.22905118" } }, 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 12 } } }