0 B4R0.1 B(CC)(O)O 5199 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.1 C(#N)C(Br)Br 5585 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.1 C(C(=O)N)Br 9173 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 C(C(=O)N)Cl 6815 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 C(C(=O)N)N 5258 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 C(C(=O)O)Cl 8290 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 C(C(=O)O)O G0026 [0,0,0,0,0,0|2,0,1]=3 7 B4R0.1 C(C(F)F)I 5445 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 CC(CO)N 6831 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.1 CCC(=O)N 8889 [0,0,0,0,0,0|1,0,2]=3 10 B4R0.1 CCS(=O)[O-] 8969 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.1 C[C@H](CO)N 5724 [0,0,0,0,0,0|2,0,0]=2 12 B3R0.1 C#CCCl 10536 [1,0,0,0,0,0|1,0,2]=4 13 B3R0.1 C#CCN 9972 [1,0,0,0,0,0|1,0,2]=4 14 B3R0.1 C(C#N)Br 6017 [1,0,0,0,0,0|2,0,1]=4 15 B3R0.1 C(CI)F 10671 [1,0,0,0,0,0|2,0,0]=3 16 B3R0.1 C(CO)O 5930 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.1 CNOC 5044 [1,0,0,0,0,0|2,0,0]=3 18 B3R0.2 C(=O)(O)O 5809 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.2 CC(Cl)Cl 6701 [1,0,0,0,0,0|2,0,0]=3 20 B3R0.2 CS(=O)O 5013 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.1 CN(C)CCCl 5994 [0,1,0,0,0,0|2,0,0]=3 22 B5R0.3 C(C(=O)CCl)Cl D0044 [0,1,0,0,0,0|1,0,2]=4 23 B5R0.3 C(C(CCl)O)Cl 10131 [0,1,0,0,0,0|1,0,0]=2 24 B5R0.3 C(C(CF)O)F 9295 [0,1,0,0,0,0|1,0,0]=2 25 B5R0.3 C(C(CO)N)O 6680 [0,1,0,0,0,0|2,0,0]=3 26 B5R0.3 C([C@H](CCl)O)O 10506 [0,1,0,0,0,0|1,0,0]=2 27 B5R0.4 C(C(F)(F)F)N 6136 [0,1,0,0,0,0|3,0,0]=4 28 B5R0.4 CC(C)(C#C)N 8051 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.4 CC(C)(CO)N 9438 [0,1,0,0,0,0|2,0,0]=3 30 B5R0.5 CC(=O)C(F)F 6617 [0,1,0,0,0,0|1,0,2]=4 31 B5R0.5 C[C@@H](C(=O)O)N 5042 [0,1,0,0,0,0|1,0,1]=3 32 B5R0.5 C[C@@H](C(=O)O)N 5087 [0,1,0,0,0,0|1,0,1]=3 33 B5R1.2 C1C(CN1)O 5077 [0,0,0,1,0,0|1,0,0]=2 34 B5R1.2 C1CC(=O)C1 5717 [0,0,0,1,0,0|0,0,2]=3 35 B5R1.3 C1CC1C=O 8503 [0,0,0,1,0,0|2,0,1]=4 36 B5R1.3 C1CC1CN 9710 [0,0,0,1,0,0|2,0,0]=3 37 B5R1.3 C1CC1CO 6152 [0,0,0,1,0,0|2,0,0]=3 38 B2R0.1 C(I)I 9405 [2,0,0,0,0,0|2,0,0]=4 39 B2R0.1 CCI 10444 [2,0,0,0,0,0|1,0,0]=3 40 B2R0.1 CON 6780 [2,0,0,0,0,0|2,0,0]=4 41 B4R0.2 C#CCCO 9231 [1,1,0,0,0,0|0,0,1]=3 42 B4R0.2 C(CN)CBr 9620 [1,1,0,0,0,0|1,0,0]=3 43 B4R0.2 C(CO)CBr 8105 [1,1,0,0,0,0|0,0,0]=2 44 B4R0.2 C(CO)CI 8013 [1,1,0,0,0,0|0,0,0]=2 45 B4R0.2 C=CCCBr 5697 [1,1,0,0,0,0|0,0,2]=4 46 B4R0.2 COCCBr 5599 [1,1,0,0,0,0|1,0,0]=3 47 B4R0.3 C[N+](C)(C)C 5995 [1,1,0,0,0,0|2,0,0]=4 48 B6R0.1 CCOC(=O)CN 10010 [0,2,0,0,0,0|0,0,2]=4 49 B6R0.1 COC(=O)CCBr 5506 [0,2,0,0,0,0|0,0,2]=4 50 B6R0.2 B(CC(C)C)(O)O 8277 [0,2,0,0,0,0|2,0,0]=4 51 B6R0.2 CN(C)CC(=O)O 5083 [0,2,0,0,0,0|1,0,1]=4 52 B6R0.3 C(C(C(=O)O)Br)Br 6758 [0,2,0,0,0,0|1,0,1]=4 53 B6R0.3 C(C(C(=O)O)N)O 6847 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.3 C(C(C(=O)O)N)O 8529 [0,2,0,0,0,0|1,0,1]=4 55 B6R0.3 C([C@@H](C(=O)O)N)S 6874 [0,2,0,0,0,0|1,0,1]=4 56 B6R0.3 CC(C(=O)OC)N 10241 [0,2,0,0,0,0|0,0,2]=4 57 B6R0.3 CCC(C(=N)[O-])N 8499 [0,2,0,0,0,0|1,0,1]=4 58 B6R0.4 C(CC(=O)O)CN 6222 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.4 C=CCCC(=O)O 5031 [0,2,0,0,0,0|1,0,1]=4 60 B6R0.4 CCCCC(=O)C 9447 [0,2,0,0,0,0|0,0,2]=4 61 B6R0.4 CN(C)CCCCl 5846 [0,2,0,0,0,0|2,0,0]=4 62 B6R0.9 CCN(CC)CC 5152 [0,2,0,0,0,0|2,0,0]=4 63 B6R0.9 COC(CN)OC 8103 [0,2,0,0,0,0|1,0,0]=3 64 B6R0.7 C(C(F)(F)F)(O)O 9982 [0,2,0,0,0,0|2,0,0]=4 65 B6R0.7 CC(C(=O)O)(F)F 6442 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.7 CC(C(F)(F)F)O 8579 [0,2,0,0,0,0|1,0,0]=3 67 B6R0.7 CC(C)(C(=O)O)F 5038 [0,2,0,0,0,0|1,0,1]=4 68 B4R1.1 C1CNC1 9575 [1,0,0,1,0,0|1,0,0]=3 69 B4R1.2 C1CC1N 6164 [1,0,0,1,0,0|1,0,0]=3 70 B6R1.2 C1CC(=O)NC1 P0006 [0,1,0,1,0,0|0,0,2]=4 71 B6R1.2 C1CC(=O)OC1 8838 [0,1,0,1,0,0|0,0,2]=4 72 B6R1.2 C1CCC(=O)C1 9600 [0,1,0,1,0,0|0,0,2]=4 73 B6R1.2 C1CCC(C1)Br 6579 [0,1,0,1,0,0|1,0,0]=3 74 B6R1.2 C1COCC1O 5705 [0,1,0,1,0,0|0,0,0]=2 75 B6R1.2 C1COCC1O 6234 [0,1,0,1,0,0|0,0,0]=2 76 B6R1.2 C1C[NH2+]C[C@H]1O 10482 [0,1,0,1,0,0|0,0,0]=2 77 B6R1.6 C1CC(C1)CO 8690 [0,1,0,1,0,0|0,0,0]=2 78 B6R1.7 CC1(CO1)CCl 8874 [0,1,0,1,0,0|1,0,0]=3