0 B5R0.5 CC(=O)C(F)F 6617 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.5 C[C@@H](C(=O)O)N 5042 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.5 C[C@@H](C(=O)O)N 5087 [0,0,0,0,0,0|1,0,0]=1 3 B4R0.1 B(CC)(O)O 5199 [1,0,0,0,0,0|1,0,1]=3 4 B4R0.1 C(=O)(N)NN 5932 [1,0,0,0,0,0|3,0,0]=4 5 B4R0.1 C(=O)(N)NO 10448 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 C(C(=O)N)Br 9173 [1,0,0,0,0,0|2,0,0]=3 7 B4R0.1 C(C(=O)N)Cl 6815 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 C(C(=O)N)N 5258 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 C(C(=O)O)Cl 8290 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 C(C(=O)O)O G0026 [1,0,0,0,0,0|0,0,0]=1 11 B4R0.1 CC(CO)N 6831 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 CCC(=O)N 8889 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.1 CCS(=O)[O-] 8969 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 C[C@H](CO)N 5724 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.3 C(C(C(=O)O)Br)Br 6758 [0,1,0,0,0,0|1,0,0]=2 16 B6R0.3 C(C(C(=O)O)N)O 6847 [0,1,0,0,0,0|1,0,0]=2 17 B6R0.3 C(C(C(=O)O)N)O 8529 [0,1,0,0,0,0|1,0,0]=2 18 B6R0.3 C([C@@H](C(=O)O)N)S 6874 [0,1,0,0,0,0|1,0,0]=2 19 B6R0.3 CC(C(=O)OC)N 10241 [0,1,0,0,0,0|1,0,0]=2 20 B6R0.3 CCC(C(=N)[O-])N 8499 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 COC(=O)C(F)F 9880 [0,1,0,0,0,0|2,0,0]=3 22 B6R0.7 C(=O)(C(Cl)(Cl)Cl)N 9857 [0,1,0,0,0,0|3,0,0]=4 23 B6R0.7 C(=O)(C(F)(F)Br)N 8796 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.7 C(=O)(C(F)(F)Br)O 5643 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.7 C(=O)(C(F)(F)F)N 6012 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.7 C(=O)(C(F)(F)F)O 10564 [0,1,0,0,0,0|2,0,0]=3 27 B6R0.7 C(=O)(C(F)(F)F)[O-] 6011 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.7 CC(C(=O)O)(F)F 6442 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.7 CC(C(F)(F)F)O 8579 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.7 CC(C)(C(=O)O)F 5038 [0,1,0,0,0,0|1,0,0]=2 31 B6R0.7 CC(C)(C)C(=N)N 8301 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.7 CC(C)(C)S(=O)N 10247 [0,1,0,0,0,0|3,0,0]=4 33 B6R1.11 C1CC1C(=N)N 9380 [0,0,0,1,0,0|3,0,0]=4 34 B6R0.2 B(CC(C)C)(O)O 8277 [0,0,0,0,0,1|2,0,1]=4 35 B6R0.2 CC(=CC(=O)O)C 9276 [0,0,0,0,0,1|1,0,1]=3 36 B6R0.2 CN(C)CC(=O)O 5083 [0,0,0,0,0,1|2,0,0]=3 37 B3R0.1 C(CO)O 5930 [2,0,0,0,0,0|0,0,1]=3 38 B3R0.2 C(=O)(O)O 5809 [2,0,0,0,0,0|0,0,0]=2 39 B3R0.2 C(=O)([O-])[O-] 8816 [2,0,0,0,0,0|0,0,2]=4 40 B3R0.2 CC(Cl)Cl 6701 [2,0,0,0,0,0|2,0,0]=4 41 B3R0.2 CS(=O)O 5013 [2,0,0,0,0,0|1,0,0]=3 42 B5R0.1 C(C#N)C(=O)N 6851 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.3 C(C(=O)CCl)Cl D0044 [1,1,0,0,0,0|2,0,0]=4 44 B5R0.3 C(C(CCl)O)Cl 10131 [1,1,0,0,0,0|1,0,1]=4 45 B5R0.3 C(C(CF)O)F 9295 [1,1,0,0,0,0|1,0,1]=4 46 B5R0.3 C(C(CO)N)O 6680 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.3 C([C@H](CCl)O)O 10506 [1,1,0,0,0,0|0,0,1]=3 48 B5R0.4 CC(C)(CO)N 9438 [1,1,0,0,0,0|1,0,1]=4 49 B7R0.2 C(C(CN)O)C(=O)O 8603 [0,1,0,0,0,1|0,0,0]=2 50 B7R0.2 C[C@H](CC(=O)OC)O 6807 [0,1,0,0,0,1|0,0,0]=2 51 B7R0.9 C(C(=O)O)C(F)(F)F 6038 [0,1,0,0,0,1|2,0,0]=4 52 B7R0.9 CC(=O)OC(C)(C)C 6849 [0,1,0,0,0,1|2,0,0]=4 53 B7R0.9 CC(C)(C)OC(=O)N 6675 [0,1,0,0,0,1|2,0,0]=4 54 B7R0.9 CC(C)(CC(=O)O)N 6592 [0,1,0,0,0,1|1,0,0]=3 55 B7R0.16 CN(C)C(=O)C(=O)O 8405 [0,1,0,0,0,1|2,0,0]=4 56 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O 6845 [0,1,0,0,0,1|0,0,0]=2 57 B7R0.5 C(CN)C(C(=O)O)N 5486 [0,2,0,0,0,0|1,0,0]=3 58 B7R0.5 C(CN)[C@@H](C(=O)O)O 6458 [0,2,0,0,0,0|0,0,0]=2 59 B7R0.5 C(CO)[C@@H](C(=O)O)N 10392 [0,2,0,0,0,0|1,0,0]=3 60 B7R0.5 CCOC(=O)C(F)I 8354 [0,2,0,0,0,0|2,0,0]=4 61 B7R0.5 CCOC(=O)[C@H](C)O 9449 [0,2,0,0,0,0|0,0,0]=2 62 B7R0.10 COC(=O)C(=C)CO 8095 [0,2,0,0,0,0|0,0,2]=4 63 B7R0.14 CC(C)(C)C(=O)CCl 10645 [0,2,0,0,0,0|2,0,0]=4 64 B5R1.2 C1C(CN1)O 5077 [1,0,0,1,0,0|1,0,1]=4 65 B5R1.2 C1CC(=O)C1 5717 [1,0,0,1,0,0|1,0,0]=3 66 B5R1.3 C1CC1C=O 8503 [1,0,0,1,0,0|1,0,0]=3 67 B5R1.3 C1CC1CO 6152 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.2 CC1=CC(=O)NO1 9631 [0,0,0,1,0,1|1,0,1]=4 69 B7R1.20 C1CC1CC(=O)O 6163 [0,0,0,1,0,1|1,0,0]=3 70 B7R1.4 C1COC(=O)C1Br 8284 [0,1,0,1,0,0|1,0,0]=3 71 B7R1.4 CC1C(=O)CCO1 10277 [0,1,0,1,0,0|1,0,0]=3 72 B7R1.18 C1C(CN1)C(=O)O 10615 [0,1,0,1,0,0|1,0,0]=3 73 B7R1.18 C1CC(C1)C(=O)O 8209 [0,1,0,1,0,0|1,0,0]=3 74 B7R0.6 C(CC(=O)O)C(=O)O 5823 [0,0,0,0,0,2|1,0,1]=4 75 B7R0.6 CC(=O)CCC(=O)O 6824 [0,0,0,0,0,2|0,0,2]=4