PC-Compounds ::= { { id { id cid 16761114 }, 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, 82, 83, 84, 85 }, element { 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 18, 18, 19, 19, 20, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57 }, aid2 { 16, 17, 21, 24, 16, 17, 22, 21, 24, 27, 28, 33, 65, 31, 33, 10, 11, 16, 17, 20, 15, 26, 13, 14, 21, 24, 25, 18, 29, 19, 32, 23, 37, 20, 35, 58, 30, 34, 25, 38, 59, 45, 46, 40, 41, 30, 31, 50, 51, 60, 39, 44, 61, 36, 39, 62, 47, 63, 42, 43, 48, 64, 49, 66, 67, 42, 68, 43, 69, 70, 71, 47, 72, 52, 73, 53, 74, 75, 49, 76, 77, 54, 78, 55, 79, 56, 80, 56, 81, 57, 82, 57, 83, 84, 85 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 67889, 10, -4 }, { 67889, 10, -4 }, { 157149, 10, -4 }, { 139596, 10, -4 }, { 70619, 10, -4 }, { 146009, 10, -4 }, { 10229, 10, -3 }, { 110337, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 161757, 10, -4 }, { 156757, 10, -4 }, { 171757, 10, -4 }, { 38, 10, -1 }, { 64783, 10, -4 }, { 64783, 10, -4 }, { 176757, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 155086, 10, -4 }, { 80619, 10, -4 }, { 171757, 10, -4 }, { 147039, 10, -4 }, { 161757, 10, -4 }, { 4666, 10, -3 }, { 137348, 10, -4 }, { 95619, 10, -4 }, { 176757, 10, -4 }, { 85619, 10, -4 }, { 100619, 10, -4 }, { 29061, 10, -4 }, { 111368, 10, -4 }, { 85619, 10, -4 }, { 29061, 10, -4 }, { 120028, 10, -4 }, { 187172, 10, -4 }, { 176826, 10, -4 }, { 95619, 10, -4 }, { 128688, 10, -4 }, { 137348, 10, -4 }, { 120028, 10, -4 }, { 128688, 10, -4 }, { 2, 10, 0 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 19245, 10, -3 }, { 187242, 10, -4 }, { 186757, 10, -4 }, { 171757, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 191757, 10, -4 }, { 176757, 10, -4 }, { 4666, 10, -3 }, { 186757, 10, -4 }, { 4666, 10, -3 }, { 158657, 10, -4 }, { 82519, 10, -4 }, { 29132, 10, -4 }, { 82519, 10, -4 }, { 29132, 10, -4 }, { 19021, 10, -3 }, { 101011, 10, -4 }, { 173664, 10, -4 }, { 98719, 10, -4 }, { 128688, 10, -4 }, { 142718, 10, -4 }, { 114658, 10, -4 }, { 128688, 10, -4 }, { 14643, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 19865, 10, -3 }, { 190321, 10, -4 }, { 189857, 10, -4 }, { 165557, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 197957, 10, -4 }, { 173657, 10, -4 }, { 4666, 10, -3 }, { 189857, 10, -4 } }, y { { 28452, 10, -4 }, { -6653, 10, -4 }, { -7244, 10, -4 }, { -37645, 10, -4 }, { 109, 10, -2 }, { -2108, 10, -3 }, { -5131, 10, -4 }, { 8808, 10, -4 }, { 159, 10, -2 }, { 59, 10, -2 }, { 209, 10, -2 }, { -24399, 10, -4 }, { -33059, 10, -4 }, { -24399, 10, -4 }, { 159, 10, -2 }, { 18947, 10, -4 }, { 2852, 10, -4 }, { -33059, 10, -4 }, { 59, 10, -2 }, { 9, 10, -2 }, { -17029, 10, -4 }, { 109, 10, -2 }, { -41719, 10, -4 }, { -30967, 10, -4 }, { -41719, 10, -4 }, { 309, 10, -2 }, { -1608, 10, -3 }, { 2239, 10, -4 }, { -15738, 10, -4 }, { 2239, 10, -4 }, { 109, 10, -2 }, { 21246, 10, -4 }, { -108, 10, -3 }, { 1956, 10, -3 }, { 553, 10, -4 }, { -608, 10, -3 }, { -32898, 10, -4 }, { -50819, 10, -4 }, { 1956, 10, -3 }, { -2108, 10, -3 }, { -608, 10, -3 }, { -1608, 10, -3 }, { -108, 10, -3 }, { 16108, 10, -4 }, { 359, 10, -2 }, { 359, 10, -2 }, { 5691, 10, -4 }, { -41879, 10, -4 }, { -509, 10, -2 }, { -15738, 10, -4 }, { -7078, 10, -4 }, { 459, 10, -2 }, { 459, 10, -2 }, { -7078, 10, -4 }, { 1582, 10, -4 }, { 509, 10, -2 }, { 1582, 10, -4 }, { -53, 10, -2 }, { -47089, 10, -4 }, { -313, 10, -3 }, { 27446, 10, -4 }, { 24929, 10, -4 }, { -5647, 10, -4 }, { -27494, 10, -4 }, { -11198, 10, -4 }, { -56152, 10, -4 }, { 24929, 10, -4 }, { -2728, 10, -3 }, { -298, 10, -3 }, { -1918, 10, -3 }, { 512, 10, -3 }, { 19228, 10, -4 }, { 328, 10, -2 }, { 328, 10, -2 }, { 2571, 10, -4 }, { -41855, 10, -4 }, { -56281, 10, -4 }, { -21108, 10, -4 }, { -7078, 10, -4 }, { 49, 10, -1 }, { 49, 10, -1 }, { -7078, 10, -4 }, { 6951, 10, -4 }, { 571, 10, -2 }, { 6951, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 18, 18, 19, 19, 22, 22, 23, 23, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 34, 35, 36, 36, 37, 38, 40, 41, 44, 45, 46, 48, 50, 51, 52, 53, 54, 55 }, aid2 { 28, 33, 31, 33, 10, 11, 20, 15, 13, 14, 25, 18, 19, 32, 23, 37, 20, 35, 30, 34, 25, 38, 45, 46, 40, 41, 30, 31, 50, 51, 39, 44, 39, 47, 42, 43, 48, 49, 42, 43, 47, 52, 53, 49, 54, 55, 56, 56, 57, 57 } } } } } }, 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 { 155, 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 1 }, { 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 '00000371E07FB800000000000000000000000000000162C580003060 C1830000000058C1F400001E00100000000C08819F0031D0F7C99000A8032772740082802DA512 A00999213074D88868B2C0DDD1942508689422C8C9A71D88C08EC8008200041000209001040008 200040000000000000'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 "2-[4-[6-(1,3-dioxo-4-phenyl-benzo[f]isoindol-2-yl)-1H-benz imidazol-2-yl]phenyl]-4-phenyl-benzo[f]isoindole-1,3-dione" }, { 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 "2-[4-[6-(1,3-dioxo-4-phenyl-2-benzo[f]isoindolyl)-1H-benzi midazol-2-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione" }, { 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 "2-[4-[6-(1,3-dioxo-4-phenylbenzo[f]isoindol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione" }, { 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 "2-[4-[6-(1,3-dioxo-4-phenylbenzo[f]isoindol-2-yl)-1H-benzi midazol-2-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione" }, { 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 "2-[4-[6-[1,3-bis(oxidanylidene)-4-phenyl-benzo[f]isoindol- 2-yl]-1H-benzimidazol-2-yl]phenyl]-4-phenyl-benzo[f]isoindole-1,3-dione" }, { 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 "2-[4-[6-(1,3-diketo-4-phenyl-benz[f]isoindol-2-yl)-1H-benz imidazol-2-yl]phenyl]-4-phenyl-benz[f]isoindole-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C49H28N4O4/c54-46-37-25-31-15-7-9-17-35(31)41(28- 11-3-1-4-12-28)43(37)48(56)52(46)33-21-19-30(20-22-33)45-50-39-24-23-34(27-40( 39)51-45)53-47(55)38-26-32-16-8-10-18-36(32)42(44(38)49(53)57)29-13-5-2-6-14-2 9/h1-27H,(H,50,51)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QPYAKTGBYPXTNC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 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 "736.21105539" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C49H28N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "736.8" }, { 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=C(C=C1)C2=C3C(=CC4=CC=CC=C42)C(=O)N(C3=O)C5=CC=C(C=C 5)C6=NC7=C(N6)C=C(C=C7)N8C(=O)C9=CC1=CC=CC=C1C(=C9C8=O)C1=CC=CC=C1" }, { 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=C(C=C1)C2=C3C(=CC4=CC=CC=C42)C(=O)N(C3=O)C5=CC=C(C=C 5)C6=NC7=C(N6)C=C(C=C7)N8C(=O)C9=CC1=CC=CC=C1C(=C9C8=O)C1=CC=CC=C1" }, { 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 { 103, 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 "736.21105539" } }, count { heavy-atom 57, 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 } } }