D4CMPP2 0.4.0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (103) hide show
  1. D4CMPP2/_Data/AGENTS.md +24 -0
  2. D4CMPP2/_Data/Aqsoldb.csv +9291 -0
  3. D4CMPP2/_Data/BradleyMP.csv +3042 -0
  4. D4CMPP2/_Data/Lipophilicity.csv +1131 -0
  5. D4CMPP2/_Data/README.md +8 -0
  6. D4CMPP2/_Data/__init__.py +26 -0
  7. D4CMPP2/_Data/optical.csv +20237 -0
  8. D4CMPP2/_Data/test.csv +190 -0
  9. D4CMPP2/__init__.py +16 -0
  10. D4CMPP2/__main__.py +5 -0
  11. D4CMPP2/_main.py +500 -0
  12. D4CMPP2/cli.py +7 -0
  13. D4CMPP2/exceptions.py +53 -0
  14. D4CMPP2/grid_search.py +259 -0
  15. D4CMPP2/network_refer.yaml +160 -0
  16. D4CMPP2/networks/AFP_model.py +72 -0
  17. D4CMPP2/networks/AFPwithSolv_model.py +72 -0
  18. D4CMPP2/networks/DMPNN_model.py +90 -0
  19. D4CMPP2/networks/DMPNNwithSolv_model.py +89 -0
  20. D4CMPP2/networks/GAT_model.py +48 -0
  21. D4CMPP2/networks/GATwithSolv_model.py +63 -0
  22. D4CMPP2/networks/GCN_model.py +113 -0
  23. D4CMPP2/networks/GCNwithSolv_model.py +103 -0
  24. D4CMPP2/networks/GC_model.py +122 -0
  25. D4CMPP2/networks/ISATPM_model.py +14 -0
  26. D4CMPP2/networks/ISATPN_model.py +199 -0
  27. D4CMPP2/networks/ISAT_model.py +90 -0
  28. D4CMPP2/networks/MPNN_model.py +56 -0
  29. D4CMPP2/networks/MPNNwithSolv_model.py +72 -0
  30. D4CMPP2/networks/__init__.py +25 -0
  31. D4CMPP2/networks/base.py +250 -0
  32. D4CMPP2/networks/registry.py +187 -0
  33. D4CMPP2/networks/src/AFP.py +118 -0
  34. D4CMPP2/networks/src/BiDropout.py +29 -0
  35. D4CMPP2/networks/src/DMPNN.py +35 -0
  36. D4CMPP2/networks/src/GAT.py +69 -0
  37. D4CMPP2/networks/src/GC.py +85 -0
  38. D4CMPP2/networks/src/GCN.py +71 -0
  39. D4CMPP2/networks/src/ISAT.py +153 -0
  40. D4CMPP2/networks/src/Linear.py +49 -0
  41. D4CMPP2/networks/src/MPNN.py +56 -0
  42. D4CMPP2/networks/src/SolventLayer.py +62 -0
  43. D4CMPP2/networks/src/__init__.py +0 -0
  44. D4CMPP2/networks/src/distGCN.py +21 -0
  45. D4CMPP2/networks/src/pyg_hetero.py +24 -0
  46. D4CMPP2/optimize.py +472 -0
  47. D4CMPP2/src/Analyzer/ISAAnalyzer.py +458 -0
  48. D4CMPP2/src/Analyzer/ISAPNAnalyzer.py +366 -0
  49. D4CMPP2/src/Analyzer/ISAwSAnalyzer.py +117 -0
  50. D4CMPP2/src/Analyzer/MolAnalyzer.py +319 -0
  51. D4CMPP2/src/Analyzer/__init__.py +54 -0
  52. D4CMPP2/src/Analyzer/core.py +480 -0
  53. D4CMPP2/src/Analyzer/factory.py +166 -0
  54. D4CMPP2/src/Analyzer/interpretation.py +232 -0
  55. D4CMPP2/src/Analyzer/results.py +101 -0
  56. D4CMPP2/src/DataManager/Dataset/GraphDataset.py +314 -0
  57. D4CMPP2/src/DataManager/Dataset/ISAGraphDataset.py +384 -0
  58. D4CMPP2/src/DataManager/Dataset/__init__.py +0 -0
  59. D4CMPP2/src/DataManager/GraphGenerator/ISAGraphGenerator.py +223 -0
  60. D4CMPP2/src/DataManager/GraphGenerator/MolGraphGenerator.py +73 -0
  61. D4CMPP2/src/DataManager/GraphGenerator/__init__.py +14 -0
  62. D4CMPP2/src/DataManager/ISADataManager.py +67 -0
  63. D4CMPP2/src/DataManager/MolDataManager.py +735 -0
  64. D4CMPP2/src/DataManager/__init__.py +14 -0
  65. D4CMPP2/src/DataManager/contracts.py +179 -0
  66. D4CMPP2/src/NetworkManager/ISANetworkManager.py +12 -0
  67. D4CMPP2/src/NetworkManager/NetworkManager.py +520 -0
  68. D4CMPP2/src/NetworkManager/__init__.py +14 -0
  69. D4CMPP2/src/PostProcessor.py +160 -0
  70. D4CMPP2/src/TrainManager/ISATrainManager.py +26 -0
  71. D4CMPP2/src/TrainManager/TrainManager.py +254 -0
  72. D4CMPP2/src/TrainManager/__init__.py +14 -0
  73. D4CMPP2/src/TrainManager/callbacks.py +119 -0
  74. D4CMPP2/src/__init__.py +0 -0
  75. D4CMPP2/src/utils/PATH.py +246 -0
  76. D4CMPP2/src/utils/__init__.py +0 -0
  77. D4CMPP2/src/utils/argparser.py +56 -0
  78. D4CMPP2/src/utils/checkpointing.py +90 -0
  79. D4CMPP2/src/utils/config_resolution.py +123 -0
  80. D4CMPP2/src/utils/config_validation.py +370 -0
  81. D4CMPP2/src/utils/csv_validation.py +105 -0
  82. D4CMPP2/src/utils/data_quality.py +181 -0
  83. D4CMPP2/src/utils/featureizer.py +202 -0
  84. D4CMPP2/src/utils/functional_group.csv +169 -0
  85. D4CMPP2/src/utils/graph_cache.py +213 -0
  86. D4CMPP2/src/utils/leaderboard.py +212 -0
  87. D4CMPP2/src/utils/metrics.py +31 -0
  88. D4CMPP2/src/utils/module_loader.py +147 -0
  89. D4CMPP2/src/utils/output.py +80 -0
  90. D4CMPP2/src/utils/reproducibility.py +70 -0
  91. D4CMPP2/src/utils/run_manifest.py +175 -0
  92. D4CMPP2/src/utils/scaler.py +40 -0
  93. D4CMPP2/src/utils/sculptor.py +713 -0
  94. D4CMPP2/src/utils/splitting.py +250 -0
  95. D4CMPP2/src/utils/supportfile_saver.py +94 -0
  96. D4CMPP2/src/utils/tools.py +156 -0
  97. D4CMPP2/src/utils/transfer_learning.py +111 -0
  98. d4cmpp2-0.4.0.dist-info/METADATA +420 -0
  99. d4cmpp2-0.4.0.dist-info/RECORD +103 -0
  100. d4cmpp2-0.4.0.dist-info/WHEEL +5 -0
  101. d4cmpp2-0.4.0.dist-info/entry_points.txt +2 -0
  102. d4cmpp2-0.4.0.dist-info/licenses/LICENSE +21 -0
  103. d4cmpp2-0.4.0.dist-info/top_level.txt +1 -0
D4CMPP2/_Data/test.csv ADDED
@@ -0,0 +1,190 @@
1
+ Chrom_name,compound,Solv_name,solvent,Abs,Emi
2
+ ImIDCz,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4cc5c6cc(C(C)(C)C)cc7c8cc(C(C)(C)C)ccc8n(c5c([Au]C5N(c8ccccc8)C=CN5c5ccccc5)c4n2c13)c76,hexane,CCCCCC,478.07,
3
+ IPzTPA,Cc1cc(C)cc(N2c3nccnc3N(c3cc(C)cc(C)c3)C2[Au]c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1,hexane,CCCCCC,620.73,
4
+ IPzIDCz,Cc1cc(C)cc(N2c3nccnc3N(c3cc(C)cc(C)c3)C2[Au]c2c3c(cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)ccc7n(c24)c65)c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c42)c1,hexane,CCCCCC,590.37,
5
+ 1,CC1=CC(=C(C#N)C#N)C=C(/C=C/c2c(O)c(Cl)cc3c2Oc2c(cc(Cl)c(COC(=O)OCc4ccc([N+](=O)[O-])cc4)c2/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)C32OC(=O)c3ccccc32)O1,Toluene,Cc1ccccc1,392.43,637.4
6
+ 2,CC1=CC(=C(C#N)C#N)C=C(/C=C/c2c(O)c(Cl)cc3c2Oc2c(cc(Cl)c(CO)c2/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)C3c2cccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)O1,Toluene,Cc1ccccc1,418.15,632.52
7
+ 3,CC1=CC(=C(C#N)C#N)C=C(/C=C/c2c(O)c(Cl)cc3c2Oc2c(cc(Cl)c(CO)c2/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)C3c2cccc(C(=O)O)c2)O1,Toluene,Cc1ccccc1,442.76,640.05
8
+ PTZBN1,C1=CC2B3c4cccc5c4C(c4ccccc4S5)c4cccc(c43)N(c3ccccc3)C2C=C1,Toluene,Cc1ccccc1,455,490
9
+ PTZBN2,C1=CC2B3c4cccc5c4C(c4ccccc4S5)c4cc(N(c5ccccc5)c5ccccc5)cc(c43)N(c3ccccc3)C2C=C1,Toluene,Cc1ccccc1,446,483
10
+ PTZBN3,O=S1(=O)c2ccccc2C2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc1c32)C1C=CC=CC1N4c1ccccc1,Toluene,Cc1ccccc1,443,468
11
+ DCPPCz,CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)ccc3n4-c3ccc4c(c3)c3cc(C)ccc3c3nc(C#N)c(C#N)nc43)c21,Toluene,Cc1ccccc1,471.61,606.52
12
+ PolyDCPPCz,CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)ccc3n4-c3ccc4c(c3)c3cc(-c5ccc(COC(=O)C6CCC(/C=C/c7ccccc7)C6)cc5)ccc3c3nc(C#N)c(C#N)nc43)c21,Toluene,Cc1ccccc1,324.92,653.35
13
+ DCPPCz,CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)ccc3n4-c3ccc4c(c3)c3cc(C)ccc3c3nc(C#N)c(C#N)nc43)c21,DCPPCz,CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)ccc3n4-c3ccc4c(c3)c3cc(C)ccc3c3nc(C#N)c(C#N)nc43)c21,,662.71
14
+ PolyDCPPCz,CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)ccc3n4-c3ccc4c(c3)c3cc(-c5ccc(COC(=O)C6CCC(/C=C/c7ccccc7)C6)cc5)ccc3c3nc(C#N)c(C#N)nc43)c21,PolyDCPPCz,CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)ccc3n4-c3ccc4c(c3)c3cc(-c5ccc(COC(=O)C6CCC(/C=C/c7ccccc7)C6)cc5)ccc3c3nc(C#N)c(C#N)nc43)c21,,655.32
15
+ TOPTz,O=P12c3c4cc(N5c6ccccc6Sc6ccccc65)cc3Oc3cc(N5c6ccccc6Sc6ccccc65)cc(c31)Oc1cc(N3c5ccccc5Sc5ccccc53)cc(c12)O4,Toluene,Cc1ccccc1,335,525
16
+ Py-TPA ,CC(C)(C)c1ccc(N(c2ccc(-c3cc4nc5c6ccc(-c7ccncc7)nc6c6nc(-c7ccncc7)ccc6c5nc4cc3C#N)cc2)c2ccc(C(C)(C)C)cc2)cc1,Toluene,Cc1ccccc1,516,650
17
+ TOPOz,O=P12c3c4cc(N5c6ccccc6Oc6ccccc65)cc3Oc3cc(N5c6ccccc6Oc6ccccc65)cc(c31)Oc1cc(N3c5ccccc5Oc5ccccc53)cc(c12)O4,Toluene,Cc1ccccc1,380,512
18
+ Py-CN-TPA,CC(C)(C)c1ccc(N(c2ccc(-c3cc4nc5c6ccc(-c7ccc(C#N)nc7)nc6c6nc(-c7ccc(C#N)nc7)ccc6c5nc4cc3C#N)cc2)c2ccc(C(C)(C)C)cc2)cc1,Toluene,Cc1ccccc1,533,676
19
+ TSPOz,O=P12c3c4cc(N5c6ccccc6Oc6ccccc65)cc3Sc3cc(N5c6ccccc6Oc6ccccc65)cc(c31)Sc1cc(N3c5ccccc5Oc5ccccc53)cc(c12)S4,Toluene,Cc1ccccc1,402,530
20
+ TSOPOz,O=P12c3c4cc(N5c6ccccc6Oc6ccccc65)cc3S(=O)(=O)c3cc(N5c6ccccc6Oc6ccccc65)cc(c31)S(=O)(=O)c1cc(N3c5ccccc5Oc5ccccc53)cc(c12)S4(=O)=O,Toluene,Cc1ccccc1,407,548
21
+ 1,CN(C)c1cc2[n+]3c(c1)-c1c(F)cc(F)cc1[Au]3(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1cc(F)cc(F)c1-2,Toluene,Cc1ccccc1,361,495
22
+ 2,CN(C)c1cc2[n+]3c(c1)-c1c(F)cc(F)cc1[Au]3(c1ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)cc1)c1cc(F)cc(F)c1-2,Toluene,Cc1ccccc1,361,483
23
+ 3,Fc1cc(F)c2c(c1)[Au]1(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3cc(F)cc(F)c3-c3cccc-2[n+]31,Toluene,Cc1ccccc1,390,566
24
+ TPA?�PZCN,N#Cc1ccc2c(c1)c1cc(C#N)ccc1c1nc3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3nc21,dichloromethane,ClCCl,345,443
25
+ 2TMTC,COC1=CC2=C3C=C(OC)C=CC3N(c3ccc4c(c3)c3cc(N5C6C=CC(OC)=CC6=C6C=C(OC)C=CC65)ccc3n4-c3ccc4c(c3)c3cc(-n5c6ccc(N7C8C=CC(OC)=CC8C8C=C(OC)C=CC87)cc6c6cc(N7C8C=CC(OC)=CC8C8C=C(OC)C=CC87)ccc65)ccc3c3nc5c6cccnc6c6ncccc6c5nc43)C2C=C1,Toluene,Cc1ccccc1,305,562
26
+ 2TTAC,CC1=CC2=C3C=C(C)C=CC3N(c3ccc4c(c3)c3cc(N5C6C=CC(C)=CC6=C6C=C(C)C=CC65)ccc3n4-c3ccc4c(c3)c3cc(-n5c6ccc(N7C8C=CC(C)=CC8C8C=C(C)C=CC87)cc6c6cc(N7C8C=CC(C)=CC8C8C=C(C)C=CC87)ccc65)ccc3c3nc5c6cccnc6c6ncccc6c5nc43)C2C=C1,Toluene,Cc1ccccc1,306,658
27
+ 2TMAC,COC1=CCC(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(C4C=CC(OC)=CC4)C4C=CC(OC)=CC4)ccc2n3-c2ccc3c(c2)c2cc(-n4c5ccc(N(C6C=CC(OC)=CC6)C6C=CC(OC)=CC6)cc5c5cc(N(C6C=CC(OC)=CC6)C6C=CC(OC)=CC6)ccc54)ccc2c2nc4c5cccnc5c5ncccc5c4nc32)C=C1,Toluene,Cc1ccccc1,308,680
28
+ 2TMTC,COC1=CC2=C3C=C(OC)C=CC3N(c3ccc4c(c3)c3cc(N5C6C=CC(OC)=CC6=C6C=C(OC)C=CC65)ccc3n4-c3ccc4c(c3)c3cc(-n5c6ccc(N7C8C=CC(OC)=CC8C8C=C(OC)C=CC87)cc6c6cc(N7C8C=CC(OC)=CC8C8C=C(OC)C=CC87)ccc65)ccc3c3nc5c6cccnc6c6ncccc6c5nc43)C2C=C1,Toluene,Cc1ccccc1,372,562
29
+ 2TTAC,CC1=CC2=C3C=C(C)C=CC3N(c3ccc4c(c3)c3cc(N5C6C=CC(C)=CC6=C6C=C(C)C=CC65)ccc3n4-c3ccc4c(c3)c3cc(-n5c6ccc(N7C8C=CC(C)=CC8C8C=C(C)C=CC87)cc6c6cc(N7C8C=CC(C)=CC8C8C=C(C)C=CC87)ccc65)ccc3c3nc5c6cccnc6c6ncccc6c5nc43)C2C=C1,Toluene,Cc1ccccc1,379,658
30
+ 2TMAC,COC1=CCC(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(C4C=CC(OC)=CC4)C4C=CC(OC)=CC4)ccc2n3-c2ccc3c(c2)c2cc(-n4c5ccc(N(C6C=CC(OC)=CC6)C6C=CC(OC)=CC6)cc5c5cc(N(C6C=CC(OC)=CC6)C6C=CC(OC)=CC6)ccc54)ccc2c2nc4c5cccnc5c5ncccc5c4nc32)C=C1,Toluene,Cc1ccccc1,383,680
31
+ 2TMTC,COC1=CC2=C3C=C(OC)C=CC3N(c3ccc4c(c3)c3cc(N5C6C=CC(OC)=CC6=C6C=C(OC)C=CC65)ccc3n4-c3ccc4c(c3)c3cc(-n5c6ccc(N7C8C=CC(OC)=CC8C8C=C(OC)C=CC87)cc6c6cc(N7C8C=CC(OC)=CC8C8C=C(OC)C=CC87)ccc65)ccc3c3nc5c6cccnc6c6ncccc6c5nc43)C2C=C1,Toluene,Cc1ccccc1,403,562
32
+ 2TTAC,CC1=CC2=C3C=C(C)C=CC3N(c3ccc4c(c3)c3cc(N5C6C=CC(C)=CC6=C6C=C(C)C=CC65)ccc3n4-c3ccc4c(c3)c3cc(-n5c6ccc(N7C8C=CC(C)=CC8C8C=C(C)C=CC87)cc6c6cc(N7C8C=CC(C)=CC8C8C=C(C)C=CC87)ccc65)ccc3c3nc5c6cccnc6c6ncccc6c5nc43)C2C=C1,Toluene,Cc1ccccc1,474,658
33
+ 2TMAC,COC1=CCC(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(C4C=CC(OC)=CC4)C4C=CC(OC)=CC4)ccc2n3-c2ccc3c(c2)c2cc(-n4c5ccc(N(C6C=CC(OC)=CC6)C6C=CC(OC)=CC6)cc5c5cc(N(C6C=CC(OC)=CC6)C6C=CC(OC)=CC6)ccc54)ccc2c2nc4c5cccnc5c5ncccc5c4nc32)C=C1,Toluene,Cc1ccccc1,491,680
34
+ tBuDOBNA,CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3OC3CC=CC(O2)C13,Toluene,Cc1ccccc1,383,397
35
+ DiKTa,O=C1c2ccccc2N2c3ccccc3C(=O)C3CC=CC1C32,Toluene,Cc1ccccc1,433,451
36
+ PSOBCz,O=S(=O)(c1ccccc1)c1ccc(-n2c3ccccc3c3cc(C4=CC5=C6C=CC=CC6N(c6ccccc6)C5C=C4)ccc32)cc1,Toluene,Cc1ccccc1,343,421
37
+ PBCzPM,O=C(c1ccccc1)c1ccc(-n2c3ccccc3c3cc(C4=CC5=C6C=CC=CC6N(c6ccccc6)C5C=C4)ccc32)cc1,Toluene,Cc1ccccc1,352,465
38
+ BCzDPM,O=C(c1ccccc1)c1ccc(N2C3C=CC=CC3=C3C=C(c4ccc5c(c4)c4ccccc4n5-c4ccc(C(=O)c5ccccc5)cc4)C=CC32)cc1,Toluene,Cc1ccccc1,353,459
39
+ DOBDIKTa,CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3c1c(cc1c3c(=O)c3cccc4c(=O)c5cc(C(C)(C)C)ccc5n1c43)O2,Toluene,Cc1ccccc1,430,445
40
+ CzBNO,CC(C)(C)c1ccc2c(c1)B1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2,dichloromethane,ClCCl,345,450
41
+ DMAcBNO,CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3C4(C)C)c3cccc(c31)O2,dichloromethane,ClCCl,453,468
42
+ DPAcBNO,CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cccc(c31)O2,dichloromethane,ClCCl,433,466
43
+ CzBNO,CC(C)(C)c1ccc2c(c1)B1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2,CzBNO,CC(C)(C)c1ccc2c(c1)B1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2,345,488
44
+ DMAcBNO,CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3C4(C)C)c3cccc(c31)O2,DMAcBNO,CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3C4(C)C)c3cccc(c31)O2,436,478
45
+ DPAcBNO,CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cccc(c31)O2,DPAcBNO,CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cccc(c31)O2,346,474
46
+ mDtCz-TRZ,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3ccc(C(C)(C)C)cc32)c1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,mDtCz-TRZ,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3ccc(C(C)(C)C)cc32)c1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,344,435
47
+ DtCz-TRZ,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1,DtCz-TRZ,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1,345,439
48
+ PhCzSpiroS-TRZ,c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)c5ccccc54)cc3)n2)cc1,PhCzSpiroS-TRZ,c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)c5ccccc54)cc3)n2)cc1,326.46,468.04
49
+ 1tCzTF,FC(F)(F)c1ccc(C2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1,Toluene,Cc1ccccc1,,491.92
50
+ 1CzTF,Cc1ccc2c(c1)-c1cc(C)ccc1C2c1ccc(C(F)(F)F)cc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1,Toluene,Cc1ccccc1,,458.08
51
+ 1mCTF,FC(F)(F)c1ccc(C2c3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ccc32)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1,Toluene,Cc1ccccc1,,490.64
52
+ 1PTF,FC(F)(F)c1ccc(C2c3ccccc3-c3ccccc32)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1,Toluene,Cc1ccccc1,,685.58
53
+ 1ptzTF,FC(F)(F)c1ccc(N2c3ccccc3Sc3ccccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1,Toluene,Cc1ccccc1,,635.11
54
+ 1DTF,CC1(C)c2ccccc2C(c2ccc(C(F)(F)F)cc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccccc21,Toluene,Cc1ccccc1,,573.65
55
+ 2CTF2.1,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3cc(C(F)(F)F)ccc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)n2)cc(C(F)(F)F)c1,Toluene,Cc1ccccc1,,494.55
56
+ 2CTF2.2,CC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(F)(F)F)ccc32)c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(C(F)(F)F)c3)n2)c1,Toluene,Cc1ccccc1,,508.95
57
+ BNCz-SAF,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2C1C=C(N2c4ccccc4C4(c5ccccc5-c5ccccc54)C4C=CC=CC42)CC2C1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n2c13,Toluene,Cc1ccccc1,464,484
58
+ BNCz-DMAC,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2C1C=C(N2c4ccccc4C(C)(C)C4C=CC=CC42)CC2C1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n2c13,Toluene,Cc1ccccc1,464,484
59
+ BNCz-PXZ,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2C1C=C(N2c4ccccc4OC4C=CC=CC42)CC2C1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n2c13,Toluene,Cc1ccccc1,463,482
60
+ SPAC-tCzBN,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(C5c6ccccc6C6(c7ccccc7-c7ccccc76)C6C=CC=CC56)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,463,485
61
+ SPBAC-tCzBN,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(C5c6cc7ccccc7cc6C6(c7ccccc7-c7ccccc76)C6C=CC=CC56)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,463,485
62
+ o-SPAC-tCzBN,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(-c5ccccc5N5c6ccccc6C6(c7ccccc7-c7ccccc76)C6C=CC=CC65)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,472,495
63
+ DMPS-DMAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C(C)(C)c2ccccc21,Toluene,Cc1ccccc1,360,454
64
+ DMPS-FAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21,Toluene,Cc1ccccc1,377,445
65
+ DMPS-DMAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C(C)(C)c2ccccc21,DPEPO,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,,463
66
+ DMPS-FAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21,DPEPO,O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,,452
67
+ DMPS-DMAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C(C)(C)c2ccccc21,DMPS-DMAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C(C)(C)c2ccccc21,,465
68
+ DMPS-FAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21,DMPS-FAC,Cc1cc(S(=O)(=O)c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c(C)c2)ccc1N1c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21,,446
69
+ pd1,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6ccc7c8ccccc8c8nc9ccccc9nc8c7c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,315,665
70
+ pd1,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6ccc7c8ccccc8c8nc9ccccc9nc8c7c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,385,665
71
+ pd1,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6ccc7c8ccccc8c8nc9ccccc9nc8c7c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,402,665
72
+ pd1,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6ccc7c8ccccc8c8nc9ccccc9nc8c7c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,550,665
73
+ pd2,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,307,582
74
+ pd2,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,397,582
75
+ pd2,CCCCN1C=CN2c3cccc4c3[Pd](n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c53)(C12)C1N(CCCC)C=CN41,Toluene,Cc1ccccc1,500,582
76
+ SMAT-TRZ,CC1(C)c2cccc3c2N2c4c(cccc4C(C)(C)c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc1c42)S3,Toluene,Cc1ccccc1,424.49,500
77
+ SOMAT-TRZ,CC1(C)c2cccc3c2N2c4c(cccc4C(C)(C)c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc1c42)S3=O,Toluene,Cc1ccccc1,382.37,433
78
+ SO2MAT-TRZ,CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c2N2c4c1cccc4S(=O)(=O)c1cccc(c12)C3(C)C,Toluene,Cc1ccccc1,366.5,415
79
+ PTZ-TRZ,c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1,Toluene,Cc1ccccc1,358.59,440
80
+ PTZO-TRZ,O=S1c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc21,Toluene,Cc1ccccc1,,445
81
+ PTZO2-TRZ,O=S1(=O)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc21,Toluene,Cc1ccccc1,,411
82
+ DABNA-2,C1=CC2C3B(c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)C3C1)C1C=CC(c3ccccc3)=CC1N2c1ccccc1,Toluene,Cc1ccccc1,480,
83
+ CzBN,C1=CC2B3c4cccc5c6ccccc6n(c45)C4CC=CC(C34)N3c4ccccc4C(=C1)C23,Toluene,Cc1ccccc1,445,
84
+ CzBSe,C1=CC2B3c4ccccc4[Se]C4CC=CC(C34)N3c4ccccc4C(=C1)C23,Toluene,Cc1ccccc1,456,
85
+ ν-DABNA,C1=C2B3c4ccccc4N(c4ccccc4)C4=CC(N(c5ccccc5)c5ccccc5)=CC(C34)N(c3ccccc3)C2=CC2C1B1c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1ccccc1,chlorobenzene,Clc1ccccc1,459.4,475.89
86
+ DABNA-4TBC,CC(C)(C)C1=CC2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c43)N(c3ccc(C(C)(C)C)cc3)C2C=C1,chlorobenzene,Clc1ccccc1,437.78,
87
+ BN-Py,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc5c6cccc7ccc8cccc(c5c5c4C(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12)c8c76,Toluene,Cc1ccccc1,508,527
88
+ BF-B,F[B-]1(F)N2C(=NC3C=Cc4cc(-c5ccccc5)ccc4N31)C=Cc1cc(-c3ccccc3)ccc12,dichloromethane,ClCCl,454,461
89
+ BF-G,CC1=CC(C)N2C1=C(c1ccc(N3c4ccc(C(C)(C)C)cc4C4C=C(C(C)(C)C)C=CC43)cc1)C1C(C)C=C(C)N1[B-]2(F)F,dichloromethane,ClCCl,505,520
90
+ BF-Y,CCC1=C(C)N2C(C(c3ccc(N4c5ccc(C(C)(C)C)cc5C5C=C(C(C)(C)C)C=CC54)cc3)=C3C(C)=C(CC)C(C)N3[B-]2(F)F)C1C,dichloromethane,ClCCl,527,544
91
+ BF-R,COc1ccc(C2=CC(c3ccc(OC)cc3)N3C2=C(c2ccccc2C)c2c(-c4ccc(OC)cc4)cc(-c4cccc(OC)c4)n2[B-]3(F)F)cc1.[O-2],dichloromethane,ClCCl,592,635
92
+ DCN-Ph-DPA,N#CC1=CC2=NC3C(=NC2C=C1C#N)c1ccc(-c2ccc(N(c4ccccc4)c4ccccc4)cc2)cc1-c1ccccc13,Toluene,Cc1ccccc1,,616
93
+ DCN-SP-DPA,N#CC1=CC2=NC3C(=NC2C=C1C#N)c1ccc(-c2ccc4c(c2)C2(c5cc(N(c6ccccc6)c6ccccc6)ccc5-4)C4C=CC=CC4C4C=CC=CC42)cc1-c1ccccc13,Toluene,Cc1ccccc1,,622
94
+ 1,CC1(C)c2ccccc2N(c2ccc(/C=C/c3ccncn3)cc2)C2C=CC=CC21,Toluene,Cc1ccccc1,386,512
95
+ 2,C1=CC2Oc3ccccc3N(c3ccc(/C=C/c4ccncn4)cc3)C2C=C1,Toluene,Cc1ccccc1,410,441
96
+ 3,C1=CC2Sc3ccccc3N(c3ccc(/C=C/c4ccncn4)cc3)C2C=C1,Toluene,Cc1ccccc1,376,473
97
+ 1,CC1(C)c2ccccc2N(c2ccc(/C=C/c3ccncn3)cc2)C2C=CC=CC21,Heptane,CCCCCCC,410,441
98
+ 2,C1=CC2Oc3ccccc3N(c3ccc(/C=C/c4ccncn4)cc3)C2C=C1,Heptane,CCCCCCC,410,499
99
+ 3,C1=CC2Sc3ccccc3N(c3ccc(/C=C/c4ccncn4)cc3)C2C=C1,Heptane,CCCCCCC,360,514
100
+ QAO-PhCz,O=C1c2cccc3c2N(C2C=CC=CC12)C1C(c2ccc(-n4c5ccccc5c5ccccc54)cc2)=CC=CC1C3=O,Toluene,Cc1ccccc1,525.61,558.64
101
+ QPO-PhCz,O=C1c2cccc3c2N(C2C=CC=CC2S3(=O)=O)C2C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=CC=CC12,Toluene,Cc1ccccc1,402.06,438.98
102
+ Qx-Ph-DMAC,CC1(C)c2ccccc2N(c2ccc(C3=NC4C=CC=CC4N=C3c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,MCH,CC1CCCCC1,341.24,455.43
103
+ BQx-Ph-DMAC,CC1(C)c2ccccc2N(c2ccc(C3=NC4C=Cc5ccccc5C4N=C3c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,MCH,CC1CCCCC1,379.3,462.2
104
+ ChromPy-Ph-DMAC,CC1(C)c2ccccc2N(c2ccc(C3=NC4C(=O)Oc5ccccc5C4N=C3c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21,MCH,CC1CCCCC1,347.35,
105
+ DBChromQx-DMAC,CC1(C)c2ccccc2N(c2ccc3c4c(c5ccc(N6c7ccccc7C(C)(C)c7ccccc76)cc5c3c2)=NC2c3ccccc3OC(=O)C2N=4)c2ccccc21,MCH,CC1CCCCC1,385.88,523.1
106
+ Spiro-PMB-DI,C1=CC2c3c(c4c5ccccc5n(C5=CC6C(C=C5)c5nccc[n+]5[B-]65c6ccccc6-c6ccccc65)c4c4c5ccccc5n(-c5ccccc5)c34)N(c3ccccc3)C2C=C1,Toluene,Cc1ccccc1,,526
107
+ 67dPXZ-FQ,C1=CC2=C(c3ccc(-c4cc5nc6cc(-c7ccccc7)oc6nc5cc4-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc3)c3ccccc3OC2C=C1,Toluene,Cc1ccccc1,390,565
108
+ 58dPXZ-FQ ,C1=CC2Oc3ccccc3N(c3ccc(C4=CC=C(c5ccc(N6c7ccccc7OC7C=CC=CC76)cc5)C5N=c6oc(-c7ccccc7)cc6=NC45)cc3)C2C=C1,Toluene,Cc1ccccc1,375,575
109
+ BS-CZ,c1ccc2c(c1)Sc1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc3c1B2c1ccccc1S3,CH2Cl2,ClCCl,437,
110
+ BS-N,c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5c(c3)Sc3ccccc3B5c3ccccc3S4)cc2)cc1,CH2Cl2,ClCCl,430,
111
+ TrzSpiroAc-tmCP,CC1=CC2C(=C(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccc(C)cc3C23c2cc(-c4cc(N5C6C=CC(C(C)(C)C)=CC6=C6C=CC(C(C)(C)C)=CC65)cc(N5C6C=CC(C(C)(C)C)=CC6C6C=CC(C(C)(C)C)=CC65)c4)ccc2-c2ccc(-c4cc(N5C6C=CC(C(C)(C)C)=CC6C6C=C(C(C)(C)C)C=CC65)cc(N5C6C=CC(C(C)(C)C)=CC6C6C=C(C(C)(C)C)C=CC65)c4)cc23)C=C1,Toluene,Cc1ccccc1,345,493
112
+ TrzSpiroAc-tmCPCN,CC1=CC2C(=C(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccc(C)cc3C23c2cc(-c4cc(N5C6C=CC=CC6=C6C=C(C#N)C=CC65)cc(N5C6C=CC(C(C)(C)C)=CC6C6C=CC(C(C)(C)C)=CC65)c4)ccc2-c2ccc(-c4cc(N5C6C=CC=CC6C6C=C(C#N)C=CC65)cc(N5C6C=CC(C(C)(C)C)=CC6C6C=C(C(C)(C)C)C=CC65)c4)cc23)C=C1,Toluene,Cc1ccccc1,347,487
113
+ MOCN,COc1ccc2c(c1)C1=C(C=[N+](c3ccc([N+](=O)[O-])cc3)[B-](F)(F)O1)CC2,CH2Cl2,ClCCl,433.27,503.02
114
+ ON,O=[N+]([O-])c1ccc([N+]2=CC3=C(O[B-]2(F)F)c2ccccc2OC3)cc1,CH2Cl2,ClCCl,427.61,524.02
115
+ MOON,COc1ccc2c(c1)C1=C(C=[N+](c3ccc([N+](=O)[O-])cc3)[B-](F)(F)O1)CO2,CH2Cl2,ClCCl,460.01,587.02
116
+ TCTA,c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,TCTA,c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,,540
117
+ TAPC,Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1,TAPC,Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1,,517
118
+ mCP,c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1,mCP,c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1,,471
119
+ CDBP,Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C,CDBP,Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C,,476
120
+ Tris-PCz,C1=CC2c3cc(-c4ccc5c(c4)c4cc(C6=CC7c8ccccc8N(c8ccccc8)C7C=C6)ccc4n5-c4ccccc4)ccc3N(c3ccccc3)C2C=C1,Tris-PCz,C1=CC2c3cc(-c4ccc5c(c4)c4cc(C6=CC7c8ccccc8N(c8ccccc8)C7C=C6)ccc4n5-c4ccccc4)ccc3N(c3ccccc3)C2C=C1,,530
121
+ DTAF,Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1,DTAF,Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1,,572
122
+ m-MTDATA,Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1,m-MTDATA,Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1,,540
123
+ TPA?�CN?�N4-CH3,Cc1cccc(C)c1-c1cnc2c(c1)c1nc3cc(C#N)c(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)cc3nc1c1cc(-c3c(C)cccc3C)cnc12,Toluene,Cc1ccccc1,371,632
124
+ TPA?�CN?�N4-CH3,Cc1cccc(C)c1-c1cnc2c(c1)c1nc3cc(C#N)c(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)cc3nc1c1cc(-c3c(C)cccc3C)cnc12,mCPCN,N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3ccccc32)c1,494,629
125
+ TCzBN-S,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3C4=CC(c5ccc(Sc6ccccc6)cc5)=CC5=C6c7ccc(C(C)(C)C)cc7-c7cc(C(C)(C)C)cc(c76)B(C(=C1)C23)C45,Toluene,Cc1ccccc1,472,488
126
+ TCzBN-SO,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3C4=CC(c5ccc(S(=O)(=O)c6ccccc6)cc5)=CC5=C6c7ccc(C(C)(C)C)cc7-c7cc(C(C)(C)C)cc(c76)B(C(=C1)C23)C45,Toluene,Cc1ccccc1,475,494
127
+ D,CCCCn1c2ccccc2c2c1c1c3ccccc3n(CCCC)c1c1c3ccccc3n(CCCC)c21,Toluene,Cc1ccccc1,,415.79
128
+ A,c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,Toluene,Cc1ccccc1,288.49,
129
+ Au-1,CN(C)C1=CC2c3c(F)cc(F)cc3[Au]3(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc(F)cc(F)c4C(=C1)N23,Toluene,Cc1ccccc1,458.07,
130
+ ν-DABNA,C1=CC2B3C4=CC5B6c7ccccc7N(c7ccccc7)c7cc(N(c8ccccc8)c8ccccc8)cc(c76)N(c6ccccc6)C5C=C4N(c4ccccc4)C4C=C(N(c5ccccc5)c5ccccc5)C=C(C34)N(c3ccccc3)C2C=C1,Toluene,Cc1ccccc1,,479.75
131
+ PTzQ,C1=CC2Sc3ccccc3N(c3cccc4c(-c5ccccc5)cc(-c5ccccc5)nc34)C2C=C1,PTzQ,C1=CC2Sc3ccccc3N(c3cccc4c(-c5ccccc5)cc(-c5ccccc5)nc34)C2C=C1,,561.61
132
+ CPPN,C1=CC2C3C=CC=CC3N(c3ccc(-n4c5ccccc5c5ccccc54)c(Oc4ccccc4)c3Oc3ccccc3)C2C=C1,CPPN,C1=CC2C3C=CC=CC3N(c3ccc(-n4c5ccccc5c5ccccc54)c(Oc4ccccc4)c3Oc3ccccc3)C2C=C1,405,467
133
+ CQ,C1=CC2c3ccccc3N(c3cccc4c(-c5ccccc5)cc(-c5ccccc5)nc34)C2C=C1,CQ,C1=CC2c3ccccc3N(c3cccc4c(-c5ccccc5)cc(-c5ccccc5)nc34)C2C=C1,400,456
134
+ MePhCz-AD,CC1=CC2C(=O)c3cc(C)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc3N(c3ccccc3)C2C=C1n1c2ccc(-c3ccccc3)cc2c2ccc(-c3ccccc3)cc21,Toluene,Cc1ccccc1,286,419
135
+ MePhCz-AD-Py,CC1=CC2C(=O)c3cc(C)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc3N(c3ccccn3)C2C=C1n1c2ccc(-c3ccccc3)cc2c2ccc(-c3ccccc3)cc21,Toluene,Cc1ccccc1,285,414
136
+ AZB-Ph-TRZ,Cc1cc(C)c(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3ccccc23)c(C)c1,Toluene,Cc1ccccc1,,401.74
137
+ AZB-TRZ,Cc1cc(C)c(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccccc23)c(C)c1,Toluene,Cc1ccccc1,,482.75
138
+ p-TBNCz,CC(C)(C)c1cc2c3c(c1)-n1c4cc(C(C)(C)C)ccc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13,Toluene,Cc1ccccc1,468,484
139
+ m-DBCz,CC(C)(C)C1=CC2B3c4cc(C(C)(C)C)cc5c4N(c4cc(C(C)(C)C)cc(c43)N3c4ccc(C(C)(C)C)cc4C(=C1)C23)c1cc(C(C)(C)C)cc2c1B5c1cc(C(C)(C)C)cc3c4ccc(C(C)(C)C)cc4n-2c13,Toluene,Cc1ccccc1,520,541
140
+ phCz-2-5CzBN,CCC1=CC2c3ccc(CC)cc3N(c3c(N4c5cc(CC)ccc5C5C=CC(CC)=CC54)c(N4c5cc(CC)ccc5C5C=CC(CC)=CC54)c(N4c5ccc(CC)cc5C5C=CC=CC54)c(C#N)c3-n3c4cc(CC)ccc4c4ccc(CC)cc43)C2C=C1, phCz-2-5CzBN,CCC1=CC2c3ccc(CC)cc3N(c3c(N4c5cc(CC)ccc5C5C=CC(CC)=CC54)c(N4c5cc(CC)ccc5C5C=CC(CC)=CC54)c(N4c5ccc(CC)cc5C5C=CC=CC54)c(C#N)c3-n3c4cc(CC)ccc4c4ccc(CC)cc43)C2C=C1,,509
141
+ phCz-3-5CzBN,CCCC1=CC2c3ccc(CCC)cc3N(c3c(N4c5cc(CCC)ccc5C5C=CC(CCC)=CC54)c(N4c5cc(CCC)ccc5C5C=CC(CCC)=CC54)c(N4c5ccc(CCC)cc5C5C=CC=CC54)c(C#N)c3-n3c4cc(CCC)ccc4c4ccc(CCC)cc43)C2C=C1, phCz-3-5CzBN,CCCC1=CC2c3ccc(CCC)cc3N(c3c(N4c5cc(CCC)ccc5C5C=CC(CCC)=CC54)c(N4c5cc(CCC)ccc5C5C=CC(CCC)=CC54)c(N4c5ccc(CCC)cc5C5C=CC=CC54)c(C#N)c3-n3c4cc(CCC)ccc4c4ccc(CCC)cc43)C2C=C1,,523
142
+ phCz-4-5CzBN,CCCCC1=CC2c3ccc(CCCC)cc3N(c3c(N4c5cc(CCCC)ccc5C5C=CC(CCCC)=CC54)c(N4c5cc(CCCC)ccc5C5C=CC(CCCC)=CC54)c(N4c5ccc(CCCC)cc5C5C=CC=CC54)c(C#N)c3-n3c4cc(CCCC)ccc4c4ccc(CCCC)cc43)C2C=C1,phCz-4-5CzBN,CCCCC1=CC2c3ccc(CCCC)cc3N(c3c(N4c5cc(CCCC)ccc5C5C=CC(CCCC)=CC54)c(N4c5cc(CCCC)ccc5C5C=CC(CCCC)=CC54)c(N4c5ccc(CCCC)cc5C5C=CC=CC54)c(C#N)c3-n3c4cc(CCCC)ccc4c4ccc(CCCC)cc43)C2C=C1,,503
143
+ BNCz,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cccc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,467,481
144
+ BN-TC,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,460,464
145
+ BN-AC,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(N5c6ccccc6C(C)(C)c6ccccc65)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,464,479
146
+ BN-PXZ,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(N5c6ccccc6Oc6ccccc65)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,464,480
147
+ BN-PZ,CC(C)(C)C1=CC2c3cc(C(C)(C)C)ccc3N3c4cc(N5c6ccccc6N(c6ccc(C(C)(C)C)cc6)c6ccccc65)cc5c4B(C(=C1)C23)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-5c12,Toluene,Cc1ccccc1,464,634
148
+ 3CzAcPy,C1=CC2C(C=C1)C(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1ccccc1N2c1cc(-c2cccnc2)cc(-c2cccnc2)c1,Toluene,Cc1ccccc1,345,417
149
+ 9CzAcPy,C1=CC2C(C=C1)C(c1ccc(-n3c4ccccc4c4ccccc43)cc1)(c1ccc(-n3c4ccccc4c4ccccc43)cc1)c1ccccc1N2c1cc(-c2cccnc2)cc(-c2cccnc2)c1,Toluene,Cc1ccccc1,340,409
150
+ MC-mX,O=C1c2cc3ccc2OC2C=CC(=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc2oc4ccc(cc4c(=O)c2c1)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,THF,C1CCOC1,421,
151
+ MC-X,O=C1c2ccc3cc2OC2C=C(C=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)C1=CC2C(=O)c4cc(ccc4OC2C=C1)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,THF,C1CCOC1,373,
152
+ MC-mXX,O=C1c2ccc3cc2OC2C=C(C=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc2c(c1)OC1C=C(C=CC1C2=O)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,THF,C1CCOC1,397,
153
+ MC-XT,O=C1c2ccc3cc2OC2C=C(C=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,THF,C1CCOC1,408,
154
+ MC-mX,O=C1c2cc3ccc2OC2C=CC(=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc2oc4ccc(cc4c(=O)c2c1)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,Toluene,Cc1ccccc1,,577
155
+ MC-X,O=C1c2ccc3cc2OC2C=C(C=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)C1=CC2C(=O)c4cc(ccc4OC2C=C1)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,Toluene,Cc1ccccc1,,521
156
+ MC-mXX,O=C1c2ccc3cc2OC2C=C(C=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc2c(c1)OC1C=C(C=CC1C2=O)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,Toluene,Cc1ccccc1,,580
157
+ MC-XT,O=C1c2ccc3cc2OC2C=C(C=CC12)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)N3c1ccccc1,Toluene,Cc1ccccc1,,561
158
+ 6,CC(C)c1cc2c3c(c1)C1C=C(C(C)(C)C)C=c4c1c1c5c(cc6cc(C(C)(C)C)cc7c6c5c4=CC7C(C)(C)C)-c4c(c5c-2cc(C(C)C)cc5c2c5c6c(cc42)-c2cccc4c2=C2C(=CC=C(C=C5)C26)CC=4)C31,chloroform,ClC(Cl)Cl,456,490
159
+ BSFAC-BP,O=C(c1ccc(N2c3cccc(c3)-c3ccccc3-c3ccccc3-c3ccccc32)cc1)c1ccc(N2c3cccc(c3)-c3ccccc3-c3ccccc3-c3ccccc32)cc1,THF,C1CCOC1,390,552
160
+ BSFAC-XT,O=c1c2ccc(N3c4cccc(c4)-c4ccccc4-c4ccccc4-c4ccccc43)cc2oc2cc(N3c4cccc(c4)-c4ccccc4-c4ccccc4-c4ccccc43)ccc12,THF,C1CCOC1,401,535
161
+ BSXAC-XT,O=c1c2ccc(N3c4cccc(c4)-c4ccccc4Oc4ccccc4-c4ccccc43)cc2oc2cc(N3c4cccc(c4)-c4ccccc4Oc4ccccc4-c4ccccc43)ccc12,THF,C1CCOC1,400,531
162
+ BSTAC-XT,O=c1c2ccc(N3c4cccc(c4)-c4ccccc4Sc4ccccc4-c4ccccc43)cc2oc2cc(N3c4cccc(c4)-c4ccccc4Sc4ccccc4-c4ccccc43)ccc12,THF,C1CCOC1,403,534
163
+ Ph-tBuCz,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c(C#N)c(-c3ccccc3)nc(-c3ccccc3)c2C#N)cc1,Toluene,Cc1ccccc1,317,512
164
+ Ph-DPCz,N#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1,Toluene,Cc1ccccc1,309,577
165
+ Ph-tBuCz,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c(C#N)c(-c3ccccc3)nc(-c3ccccc3)c2C#N)cc1,Toluene,Cc1ccccc1,298,490
166
+ Ph-DPCz,N#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1,Toluene,Cc1ccccc1,289,486
167
+ Spiro-BNCz,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c(c4c1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)Sc1ccccc1C21c2cccc(c2)-n2c3ccccc3c3cccc1c32,Toluene,Cc1ccccc1,494,528
168
+ S-DAO,CC(C)(C)C1=CC2C(=O)c3cc(C(C)(C)C)cc4c3N3C2C(=C1)C(c1ccccc1)(c1ccccc1)C1c2c(n5c6ccc(C(C)(C)C)cc6c(=O)c6cc(C(C)(C)C)cc2c65)C=C4C13,Toluene,Cc1ccccc1,478,493
169
+ SS-DAO,CC(C)(C)C1=CC2C(=O)c3cc(C(C)(C)C)cc4c3N3C2C(=C1)C(c1ccccc1)(c1ccccc1)C1c2c5n6c7c(cc(C(C)(C)C)cc7c(=O)c7cc(C(C)(C)C)cc2c76)C(c2ccccc2)(c2ccccc2)C5=C4C13,Toluene,Cc1ccccc1,497,512
170
+ HzTFEX2,Cc1ccc(C2=NC3=NC(OCC(F)(F)F)=NC4NC(c5ccc(C)cc5C)=NC(=N2)N34)c(C)c1,Toluene,Cc1ccccc1,,441.79
171
+ HzTFEX2,Cc1ccc(C2=NC3=NC(OCC(F)(F)F)=NC4NC(c5ccc(C)cc5C)=NC(=N2)N34)c(C)c1,THF,C1CCOC1,,486.27
172
+ HzTFEX2,Cc1ccc(C2=NC3=NC(OCC(F)(F)F)=NC4NC(c5ccc(C)cc5C)=NC(=N2)N34)c(C)c1,acetone,CC(C)=O,,531.69
173
+ DBPzDCN?�TPA,N#Cc1cc2nc3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc4c3nc2cc1C#N,Toluene,Cc1ccccc1,491,618
174
+ CPDBP?�TPA,N#Cc1ccc(-c2cc3c(cc2-c2ccc(N(c4ccccc4)c4ccccc4)cc2)c2cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c(-c4ccc(C#N)cc4)cc2c2nc4cc(C#N)c(C#N)cc4nc32)cc1,Toluene,Cc1ccccc1,498,629
175
+ CPDBP?�DBPPA,N#Cc1ccc(-c2cc3c(cc2-c2ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc2)c2cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c(-c4ccc(C#N)cc4)cc2c2nc4cc(C#N)c(C#N)cc4nc32)cc1,Toluene,Cc1ccccc1,511,650
176
+ DDTPAIPN,N#Cc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1C#N,Toluene,Cc1ccccc1,418,503
177
+ DTPAmCPIPN,N#Cc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)c1C#N,Toluene,Cc1ccccc1,436,528
178
+ DDmCPIPN,N#Cc1c(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1-c1c(C#N)c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3ccccc32)c1C#N,Toluene,Cc1ccccc1,336,513
179
+ DDTPAIPN,N#Cc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1C#N,Toluene,Cc1ccccc1,422,543
180
+ DTPAmCPIPN,N#Cc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)c1C#N,Toluene,Cc1ccccc1,440,566
181
+ DDmCPIPN,N#Cc1c(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1-c1c(C#N)c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3ccccc32)c1C#N,Toluene,Cc1ccccc1,337,535
182
+ 2S-TRZ,Cc1ccc2c(c1)C1(c3ccccc3-c3cc4c(cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-4)c1cc(C)ccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,PPF,O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1,,512
183
+ IT-TRZ,Cc1ccc2c(c1)C1(c3ccccc3-c3cc4c(cc31)C(C)(C)c1ccccc1-4)c1cc(C)ccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,PPF,O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1,,514
184
+ IA-TRZ,Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c(cc1N2c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)C(C)(C)c1ccccc1-3,PPF,O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1,,516
185
+ 2S-TRZ,Cc1ccc2c(c1)C1(c3ccccc3-c3cc4c(cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-4)c1cc(C)ccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,Toluene,Cc1ccccc1,410,504
186
+ IT-TRZ,Cc1ccc2c(c1)C1(c3ccccc3-c3cc4c(cc31)C(C)(C)c1ccccc1-4)c1cc(C)ccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,Toluene,Cc1ccccc1,410,504
187
+ IA-TRZ,Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c(cc1N2c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)C(C)(C)c1ccccc1-3,Toluene,Cc1ccccc1,425,512
188
+ Ac-CNBQx,CC1(C)c2ccccc2N(c2ccc(-c3ccc4c(c3)c3ccccc3c3nc(C#N)c(C#N)nc43)cc2)c2ccccc21,Toluene,Cc1ccccc1,,595
189
+ Da-CNBPz,Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5cc(C#N)c(C#N)cc5nc43)cc2)cc1,CBP,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,,688
190
+ Ac-CNBPz,Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5cc(C#N)c(C#N)cc5nc43)cc2)cc1,CBP,c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1,,615
D4CMPP2/__init__.py ADDED
@@ -0,0 +1,16 @@
1
+ __version__ = "0.4.0"
2
+
3
+ from D4CMPP2._main import train as train
4
+ from D4CMPP2.grid_search import grid_search as grid_search
5
+ from D4CMPP2.optimize import optimize as optimize
6
+ from D4CMPP2.src.utils.leaderboard import compare_experiments as compare_experiments
7
+ from D4CMPP2.src.Analyzer import Analyzer as Analyzer
8
+ from D4CMPP2.src.utils.sculptor import Segmentator as Segmentator
9
+ from D4CMPP2 import _Data as Data
10
+ from D4CMPP2.networks import (
11
+ Hyperparameter as Hyperparameter,
12
+ InputContract as InputContract,
13
+ MolecularNetwork as MolecularNetwork,
14
+ register_network as register_network,
15
+ )
16
+
D4CMPP2/__main__.py ADDED
@@ -0,0 +1,5 @@
1
+ from D4CMPP2.cli import main
2
+
3
+
4
+ if __name__ == "__main__":
5
+ main()