0 B5R0.5 CC(=O)C(F)F 6617 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.5 C[C@@H](C(=O)O)N 5042 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 C[C@@H](C(=O)O)N 5087 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 C(=O)(N)NN 5932 [1,0,0,0,0,0|3,0,0]=4 4 B4R0.1 C(=O)(N)NO 10448 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 C(C(=O)N)Br 9173 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 C(C(=O)N)Cl 6815 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 C(C(=O)N)N 5258 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 C(C(=O)O)Cl 8290 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 C(C(=O)O)O G0026 [1,0,0,0,0,0|1,0,2]=4 10 B4R0.1 CCC(=O)N 8889 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 CCS(=O)[O-] 8969 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.3 C(C(C(=O)O)Br)Br 6758 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.3 C(C(C(=O)O)N)O 6847 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.3 C(C(C(=O)O)N)O 8529 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.3 C([C@@H](C(=O)O)N)S 6874 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.3 CC(C(=O)OC)N 10241 [0,1,0,0,0,0|1,0,1]=3 17 B6R0.3 COC(=O)C(F)F 9880 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.7 CC(C(=O)O)(F)F 6442 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.7 CC(C)(C(=O)O)F 5038 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.2 CC(=CC(=O)O)C 9276 [0,0,0,0,0,1|2,0,0]=3 21 B6R0.2 CN(C)CC(=O)O 5083 [0,0,0,0,0,1|3,0,0]=4 22 B3R0.1 CNOC 5044 [2,0,0,0,0,0|2,0,0]=4 23 B3R0.2 C(=O)(O)O 5809 [2,0,0,0,0,0|1,0,1]=4 24 B3R0.2 C(=O)([O-])[O-] 8816 [2,0,0,0,0,0|1,0,1]=4 25 B3R0.2 CS(=O)O 5013 [2,0,0,0,0,0|1,0,1]=4 26 B5R0.3 C(C(=O)CCl)Cl D0044 [1,1,0,0,0,0|1,0,1]=4 27 B7R0.2 C[C@H](CC(=O)OC)O 6807 [0,1,0,0,0,1|0,0,2]=4 28 B7R0.9 CC(=O)OC(C)(C)C 6849 [0,1,0,0,0,1|1,0,1]=4 29 B7R0.5 CCOC(=O)[C@H](C)O 9449 [0,2,0,0,0,0|0,0,2]=4 30 B7R0.10 COC(=O)C(=C)CO 8095 [0,2,0,0,0,0|1,0,0]=3 31 B7R0.14 CC(C)(C)C(=O)CCl 10645 [0,2,0,0,0,0|1,0,1]=4 32 B5R1.2 C1CC(=O)C1 5717 [1,0,0,1,0,0|0,0,1]=3 33 B5R1.3 C1CC1C=O 8503 [1,0,0,1,0,0|1,0,1]=4 34 B7R1.2 C1C(=O)NC(=O)S1 9422 [0,0,0,1,0,1|1,0,0]=3 35 B7R1.2 C1C(=O)NC(=S)N1 8467 [0,0,0,1,0,1|1,1,0]=4 36 B7R1.2 C1C(=O)NC(=S)S1 10130 [0,0,0,1,0,1|1,1,0]=4 37 B7R1.2 C1CC(=O)CC1=O 5093 [0,0,0,1,0,1|0,0,0]=2 38 B7R1.2 CC1=CC(=NN1)C 10496 [0,0,0,1,0,1|2,0,0]=4 39 B7R1.2 CC1=CC(=NO1)C 9870 [0,0,0,1,0,1|1,0,1]=4 40 B7R1.2 CC1=CC(=O)NO1 9631 [0,0,0,1,0,1|1,0,1]=4 41 B7R1.2 CC1=CSC(=N1)C 6124 [0,0,0,1,0,1|1,1,0]=4 42 B7R1.2 Cc1cc(n[nH]1)C D0196 [0,0,0,1,0,1|2,0,0]=4 43 B7R1.2 Cc1csc(n1)C D0198 [0,0,0,1,0,1|1,1,0]=4 44 B7R1.4 C1COC(=O)C1Br 8284 [0,1,0,1,0,0|1,0,1]=4 45 B7R1.4 CC1=C(SC=N1)C 5281 [0,1,0,1,0,0|1,1,0]=4 46 B7R1.4 CC1C(=O)CCO1 10277 [0,1,0,1,0,0|0,0,2]=4 47 B7R1.4 CN1CCCC1=O 5092 [0,1,0,1,0,0|2,0,0]=4 48 B7R1.4 CN1CCCC1=O M0011 [0,1,0,1,0,0|2,0,0]=4 49 B7R0.6 C(=C/C(=O)O)/C(=O)N 5513 [0,0,0,0,0,2|2,0,0]=4 50 B7R0.6 C(=O)(N)\N=N\C(=O)N 5884 [0,0,0,0,0,2|2,0,0]=4 51 B7R0.6 C(CC(=O)O)C(=O)O 5823 [0,0,0,0,0,2|2,0,0]=4 52 B7R0.6 CC(=O)CCC(=O)O 6824 [0,0,0,0,0,2|1,0,0]=3