0 B4R0.1 B(CC)(O)O 5199 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 C(=NN)(N)N 8253 [0,0,0,0,0,0|4,0,0]=4 2 B4R0.1 C(=O)(N)NN 5932 [0,0,0,0,0,0|3,0,0]=3 3 B4R0.1 C(=O)(N)NO 10448 [0,0,0,0,0,0|2,1,0]=3 4 B4R0.1 C(C(=O)N)Br 9173 [0,0,0,0,0,0|2,0,0]=2 5 B4R0.1 C(C(=O)N)Cl 6815 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 C(C(=O)N)N 5258 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 C(C(=O)O)Cl 8290 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 C(C(=O)O)O G0026 [0,0,0,0,0,0|1,1,0]=2 9 B4R0.1 C(C(F)F)I 5445 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.1 C=C(C#N)Cl 8628 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 CC(CO)N 6831 [0,0,0,0,0,0|1,1,1]=3 12 B4R0.1 CCC(=O)N 8889 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.1 CCS(=O)[O-] 8969 [0,0,0,0,0,0|3,0,0]=3 14 B4R0.1 C[C@H](CO)N 5724 [0,0,0,0,0,0|1,1,1]=3 15 B3R0.1 C#CCCl 10536 [1,0,0,0,0,0|1,0,2]=4 16 B3R0.1 C#CCN 9972 [1,0,0,0,0,0|1,0,2]=4 17 B3R0.1 C(C#N)Br 6017 [1,0,0,0,0,0|2,0,1]=4 18 B3R0.1 C(CI)F 10671 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.1 C(CO)O 5930 [1,0,0,0,0,0|0,1,2]=4 20 B3R0.1 CNOC 5044 [1,0,0,0,0,0|3,0,0]=4 21 B3R0.2 C(=N)(N)N G0028 [1,0,0,0,0,0|3,0,0]=4 22 B3R0.2 C(=N)(N)N G0029 [1,0,0,0,0,0|3,0,0]=4 23 B3R0.2 C(=O)(O)O 5809 [1,0,0,0,0,0|1,1,0]=3 24 B3R0.2 C(=O)([O-])[O-] 8816 [1,0,0,0,0,0|1,1,0]=3 25 B3R0.2 CC(Cl)Cl 6701 [1,0,0,0,0,0|2,0,1]=4 26 B3R0.2 CS(=O)O 5013 [1,0,0,0,0,0|1,1,0]=3 27 B5R0.1 C(C#N)C(=O)N 6851 [0,1,0,0,0,0|2,0,0]=3 28 B5R0.1 C(C#N)C(=S)N 10106 [0,1,0,0,0,0|2,1,0]=4 29 B5R0.1 CN(C)CCCl 5994 [0,1,0,0,0,0|3,0,0]=4 30 B5R0.3 C(C(=O)CCl)Cl D0044 [0,1,0,0,0,0|1,0,0]=2 31 B5R0.3 C(C(CCl)O)Cl 10131 [0,1,0,0,0,0|1,0,2]=4 32 B5R0.3 C(C(CF)O)F 9295 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.3 C(C(CO)N)O 6680 [0,1,0,0,0,0|1,1,1]=4 34 B5R0.3 C([C@H](CCl)O)O 10506 [0,1,0,0,0,0|0,1,2]=4 35 B5R0.4 CC(C)(CO)N 9438 [0,1,0,0,0,0|1,1,1]=4 36 B5R0.5 CC(=O)C(F)F 6617 [0,1,0,0,0,0|1,0,0]=2 37 B5R0.5 C[C@@H](C(=O)O)N 5042 [0,1,0,0,0,0|2,0,0]=3 38 B5R0.5 C[C@@H](C(=O)O)N 5087 [0,1,0,0,0,0|2,0,0]=3 39 B5R1.2 C1C(CN1)O 5077 [0,0,0,1,0,0|1,0,2]=4 40 B5R1.2 C1CC(=O)C1 5717 [0,0,0,1,0,0|1,0,0]=2 41 B5R1.3 C1CC1CN 9710 [0,0,0,1,0,0|2,0,1]=4 42 B5R1.3 C1CC1CO 6152 [0,0,0,1,0,0|1,1,1]=4 43 B2R0.1 C(I)I 9405 [2,0,0,0,0,0|2,0,0]=4 44 B2R0.1 CCI 10444 [2,0,0,0,0,0|1,0,0]=3 45 B2R0.1 CON 6780 [2,0,0,0,0,0|2,0,0]=4 46 B4R0.2 C(CN)CBr 9620 [1,1,0,0,0,0|1,0,1]=4 47 B4R0.2 C(CO)CBr 8105 [1,1,0,0,0,0|0,1,1]=4 48 B4R0.2 C(CO)CI 8013 [1,1,0,0,0,0|0,1,1]=4 49 B4R0.2 C=CCCBr 5697 [1,1,0,0,0,0|1,0,1]=4 50 B4R0.2 COCCBr 5599 [1,1,0,0,0,0|1,0,1]=4 51 B4R0.3 C[N+](C)(C)C 5995 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.1 CCCC(=O)NN 9684 [0,2,0,0,0,0|2,0,0]=4 53 B6R0.1 CCOC(=O)C=O 6826 [0,2,0,0,0,0|0,1,1]=4 54 B6R0.1 CCOC(=O)CN 10010 [0,2,0,0,0,0|1,0,0]=3 55 B6R0.1 COC(=O)CCBr 5506 [0,2,0,0,0,0|1,0,0]=3 56 B6R0.2 CN(C)CC(=O)O 5083 [0,2,0,0,0,0|2,0,0]=4 57 B6R0.3 C(C(C(=O)O)Br)Br 6758 [0,2,0,0,0,0|2,0,0]=4 58 B6R0.3 C(C(C(=O)O)N)O 6847 [0,2,0,0,0,0|1,1,0]=4 59 B6R0.3 C(C(C(=O)O)N)O 8529 [0,2,0,0,0,0|1,1,0]=4 60 B6R0.3 C([C@@H](C(=O)O)N)S 6874 [0,2,0,0,0,0|1,0,0]=3 61 B6R0.3 CC(C(=O)OC)N 10241 [0,2,0,0,0,0|1,0,0]=3 62 B6R0.3 COC(=O)C(F)F 9880 [0,2,0,0,0,0|1,0,0]=3 63 B6R0.4 C(CC(=O)O)CN 6222 [0,2,0,0,0,0|2,0,0]=4 64 B6R0.4 C=CCCC(=O)O 5031 [0,2,0,0,0,0|2,0,0]=4 65 B6R0.4 CCCCC(=O)C 9447 [0,2,0,0,0,0|1,0,0]=3 66 B6R0.7 C(=O)(C(Cl)(Cl)Cl)N 9857 [0,2,0,0,0,0|2,0,0]=4 67 B6R0.7 C(=O)(C(F)(F)Br)N 8796 [0,2,0,0,0,0|2,0,0]=4 68 B6R0.7 C(=O)(C(F)(F)Br)O 5643 [0,2,0,0,0,0|2,0,0]=4 69 B6R0.7 C(=O)(C(F)(F)F)N 6012 [0,2,0,0,0,0|2,0,0]=4 70 B6R0.7 C(=O)(C(F)(F)F)O 10564 [0,2,0,0,0,0|2,0,0]=4 71 B6R0.7 C(=O)(C(F)(F)F)[O-] 6011 [0,2,0,0,0,0|2,0,0]=4 72 B6R0.7 CC(C(=O)O)(F)F 6442 [0,2,0,0,0,0|2,0,0]=4 73 B6R0.7 CC(C)(C(=O)O)F 5038 [0,2,0,0,0,0|2,0,0]=4 74 B4R1.1 C1CNC1 9575 [1,0,0,1,0,0|1,0,1]=4 75 B4R1.2 C1CC1N 6164 [1,0,0,1,0,0|1,0,1]=4 76 B6R1.2 C1CC(=O)C=C1 9804 [0,1,0,1,0,0|1,0,1]=4 77 B6R1.2 C1CC(=O)NC1 P0006 [0,1,0,1,0,0|1,0,0]=3 78 B6R1.2 C1CC(=O)OC1 8838 [0,1,0,1,0,0|1,0,0]=3 79 B6R1.2 C1CCC(=O)C1 9600 [0,1,0,1,0,0|1,0,0]=3 80 B6R1.2 C1CNC(=O)N1 6785 [0,1,0,1,0,0|2,0,0]=4 81 B6R1.2 CC1=CSC=N1 8929 [0,1,0,1,0,0|1,0,1]=4