0 B12R1.16 CCCC(=O)C1=CC=C(C=C1)N 10375 [0,0,0,0,0,0|1,0,0]=1 1 B12R1.16 CCOC(=O)C1=CC=C(C=C1)Br 10165 [0,0,0,0,0,0|1,0,0]=1 2 B12R1.16 CCOC(=O)C1=CC=C(C=C1)F 5606 [0,0,0,0,0,0|1,0,0]=1 3 B12R1.16 CCOC(=O)C1=CC=C(C=C1)I 5062 [0,0,0,0,0,0|1,0,0]=1 4 B12R1.16 CCOC(=O)C1=CC=C(C=C1)N 10608 [0,0,0,0,0,0|0,0,0]=0 5 B12R1.16 CCOC(=O)C1=CN=C(C=C1)Cl 10437 [0,0,0,0,0,0|2,0,0]=2 6 B11R1.1 CCCCC1=CC=C(C=C1)I 10271 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.16 C1=CC=C(C=C1)C(=O)N=C=S 8487 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.16 C1=CC=C(C=C1)C(=O)NCO 5641 [1,0,0,0,0,0|2,0,0]=3 9 B11R1.22 C1=CC(=CC=C1C(=O)C=O)F 6237 [1,0,0,0,0,0|2,0,1]=4 10 B11R1.22 C1=CC(=CC=C1C(=O)CBr)Br 5388 [1,0,0,0,0,0|2,0,0]=3 11 B11R1.22 C1=CC(=CC=C1C(=O)CBr)Cl 8413 [1,0,0,0,0,0|2,0,0]=3 12 B11R1.22 C1=CC(=CC=C1C(=O)CBr)F 5562 [1,0,0,0,0,0|2,0,0]=3 13 B11R1.22 C1=CC(=CC=C1C(=O)CBr)F 6515 [1,0,0,0,0,0|2,0,0]=3 14 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O 10265 [1,0,0,0,0,0|2,0,0]=3 15 B11R1.22 C1=CC(=CC=C1C(=O)NN)Br 5721 [1,0,0,0,0,0|3,0,0]=4 16 B11R1.22 C1=CC(=CC=C1C(=O)NN)F 8576 [1,0,0,0,0,0|3,0,0]=4 17 B11R1.22 C1=CC(=CC=C1C(=O)NN)I 6553 [1,0,0,0,0,0|3,0,0]=4 18 B11R1.22 COC(=O)C1=CC=C(C=C1)N 6641 [1,0,0,0,0,0|0,0,0]=1 19 B11R1.22 COC(=O)C1=CN=C(C=C1)N 5257 [1,0,0,0,0,0|1,0,0]=2 20 B11R1.22 COC(=O)C1=CN=C(C=C1)N 9348 [1,0,0,0,0,0|1,0,0]=2 21 B13R1.466 CCOC(=O)C1=CC(=C(C=C1)F)F 5270 [0,1,0,0,0,0|1,0,0]=2 22 B13R1.1511 CCOC(=O)C1=C(C=C(C=C1)F)F 5545 [0,1,0,0,0,0|1,0,0]=2 23 B13R2.5187 C1=CC2=C(C=C1Br)C(=O)OC2=O 5718 [0,0,0,1,0,0|2,0,1]=4 24 B13R2.5187 C1=CC2=C(C=C1Br)C(=O)OC2=O 6422 [0,0,0,1,0,0|2,0,1]=4 25 B13R2.5187 C1=CC2=C(C=C1F)C(=O)OC2=O 10367 [0,0,0,1,0,0|2,0,1]=4 26 B13R2.5187 C1=CC2=C(C=C1F)C(=O)OC2=O 9896 [0,0,0,1,0,0|2,0,1]=4 27 B11R1.15 CCOC(=O)C1=CN=C(S1)N 6669 [0,0,0,0,1,0|2,0,0]=3 28 B11R1.15 CCOC(=O)C1=CSC(=N1)Br 8128 [0,0,0,0,1,0|3,0,0]=4 29 B11R1.15 CCOC(=O)C1=CSC(=N1)N 5483 [0,0,0,0,1,0|2,0,0]=3 30 B11R1.15 CCOC(=O)C1=NOC(=C1)C 10563 [0,0,0,0,1,0|3,0,0]=4 31 B13R1.19 CCOC(=O)CC1=CC=C(C=C1)N 8096 [0,0,0,0,0,1|0,0,0]=1 32 B13R1.19 CCOC(=O)NC1=CC=C(C=C1)Cl 8014 [0,0,0,0,0,1|1,0,0]=2 33 B10R1.15 C1=CC=C(C=C1)C(=O)CN 5484 [2,0,0,0,0,0|1,0,0]=3 34 B10R1.15 COC(=O)C1=CC=NC=C1 9961 [2,0,0,0,0,0|1,0,0]=3 35 B10R1.15 COC(=O)C1=CN=CC=C1 6793 [2,0,0,0,0,0|1,0,0]=3 36 B10R1.15 COC(=O)C1=NC=CC=N1 9564 [2,0,0,0,0,0|2,0,0]=4 37 B10R1.13 C1=CC(=CC=C1C(=O)Cl)F 9898 [2,0,0,0,0,0|2,0,0]=4 38 B10R1.13 C1=CC(=CC=C1C(=O)O)Cl 6827 [2,0,0,0,0,0|1,0,0]=3 39 B10R1.13 C1=CC(=CC=C1C(=O)O)F 5362 [2,0,0,0,0,0|1,0,0]=3 40 B10R1.13 C1=CC(=CC=C1C(=O)O)F 8250 [2,0,0,0,0,0|1,0,0]=3 41 B10R1.13 C1=CC(=NC=C1C(=O)O)Br 6594 [2,0,0,0,0,0|2,0,0]=4 42 B10R1.13 C1=CC(=NC=C1C(=O)O)F 8791 [2,0,0,0,0,0|2,0,0]=4 43 B10R1.13 C1=CC(=NC=C1C(=O)O)N 5220 [2,0,0,0,0,0|1,0,0]=3 44 B10R1.13 C1=CC(=NC=C1Cl)C(=O)O 9363 [2,0,0,0,0,0|2,0,0]=4 45 B10R1.13 C1=CC(=NC=C1N)C(=O)O 5702 [2,0,0,0,0,0|1,0,0]=3 46 B10R1.13 C1=CC(=O)NC=C1C(=O)O 9694 [2,0,0,0,0,0|2,0,0]=4 47 B10R1.13 C1=C[N+](=CC=C1C(=O)O)[O-] 8865 [2,0,0,0,0,0|2,0,0]=4 48 B10R1.13 CC(=O)C1=CC=C(C=C1)I 9277 [2,0,0,0,0,0|1,0,0]=3 49 B10R1.13 CC(=O)C1=CC=C(C=C1)O 8298 [2,0,0,0,0,0|1,0,0]=3 50 B10R1.13 CC(=O)C1=CN=C(C=C1)Cl 9976 [2,0,0,0,0,0|2,0,0]=4 51 B10R1.13 CC1=CC=C(C=C1)C(=O)O 9874 [2,0,0,0,0,0|1,0,0]=3 52 B12R1.17 CCOC(=O)C1=CC(=CC=C1)F 6293 [1,1,0,0,0,0|0,0,0]=2 53 B12R1.17 CCOC(=O)C1=CC(=CC=C1)I 5004 [1,1,0,0,0,0|0,0,0]=2 54 B12R1.17 CCOC(=O)C1=CC(=CN=C1)Br 6634 [1,1,0,0,0,0|1,0,0]=3 55 B12R1.30 CCCOC(=O)C1=CC=CC=C1 5507 [1,1,0,0,0,0|0,0,0]=2 56 B12R1.308 CCOC(=O)C1=C(C=NC=C1)N 8872 [1,1,0,0,0,0|1,0,0]=3 57 B12R1.308 CCOC(=O)C1=CC=CC=C1Cl 5514 [1,1,0,0,0,0|0,0,0]=2 58 B12R1.308 CCOC(=O)C1=CC=CC=C1F 5379 [1,1,0,0,0,0|0,0,0]=2 59 B12R1.308 CCOC(=O)C1=CC=CC=C1I 8646 [1,1,0,0,0,0|0,0,0]=2 60 B12R1.5 COC1=CC=C(C=C1)C(=O)CBr 9861 [1,1,0,0,0,0|2,0,0]=4 61 B12R1.367 C1=CC(=C(C=C1C(=O)CBr)F)F 5961 [1,1,0,0,0,0|2,0,0]=4 62 B12R1.367 C1=CC(=C(C=C1C(=O)CCl)O)O 8802 [1,1,0,0,0,0|2,0,0]=4 63 B12R1.367 CCC(=O)C1=CC(=C(C=C1)F)F 6217 [1,1,0,0,0,0|1,0,0]=3 64 B12R1.367 COC(=O)C1=CC(=C(C=C1)Br)N 9360 [1,1,0,0,0,0|1,0,0]=3 65 B12R1.367 COC(=O)C1=CC(=C(C=C1)F)F 6408 [1,1,0,0,0,0|1,0,0]=3 66 B12R1.367 COC(=O)C1=CC(=C(C=C1)F)N 6770 [1,1,0,0,0,0|1,0,0]=3 67 B12R1.367 COC(=O)C1=CC(=C(C=C1)N)F 5696 [1,1,0,0,0,0|0,0,0]=2 68 B12R1.367 COC(=O)C1=CC(=C(C=C1)N)N 8012 [1,1,0,0,0,0|0,0,0]=2 69 B12R1.367 COC(=O)C1=CC(=C(C=C1)O)N 9546 [1,1,0,0,0,0|1,0,0]=3 70 B12R1.1703 C1=CC(=C(C=C1Cl)Cl)C(=O)CCl 9613 [1,1,0,0,0,0|2,0,0]=4 71 B12R1.1703 CC1=C(C=CC(=C1)F)C(=O)OC 10692 [1,1,0,0,0,0|1,0,0]=3 72 B12R1.1703 COC(=O)C1=C(C=C(C=C1)Cl)Cl 5266 [1,1,0,0,0,0|1,0,0]=3 73 B12R1.1703 COC(=O)C1=C(C=C(C=C1)F)Cl 5134 [1,1,0,0,0,0|1,0,0]=3 74 B12R1.1703 COC(=O)C1=C(C=C(C=C1)N)O 8269 [1,1,0,0,0,0|0,0,0]=2 75 B12R1.1703 COC(=O)C1=CN=C(C=C1Cl)Cl 9009 [1,1,0,0,0,0|2,0,0]=4 76 B14R1.610 B(C1=CC=C(C=C1)C(=O)OCC)(O)O 8927 [0,2,0,0,0,0|1,0,0]=3 77 B14R1.6821 CCOC(=O)C1=CC(=C(C(=C1)I)N)I 10467 [0,2,0,0,0,0|0,0,0]=2 78 B14R1.18811 CCOC(=O)C1=C(C=C(NC1=O)C)O 8053 [0,2,0,0,0,0|2,0,0]=4 79 B14R1.18811 CCOC(=O)C1=C(N=C(C=C1Cl)C)Cl 8686 [0,2,0,0,0,0|2,0,0]=4 80 B12R2.1081 C1CC2=CC=CC=C2C(=O)C1 8243 [1,0,0,1,0,0|1,0,0]=3 81 B12R2.612 C1CC(=O)C2=C1C=C(C=C2)F 5113 [1,0,0,1,0,0|1,0,0]=3 82 B12R2.612 c1cc2c(cc1N)CCC2=O A2089 [1,0,0,1,0,0|0,0,0]=2 83 B12R2.612 c1cc2c(cc1N)COC2=O A0079 [1,0,0,1,0,0|0,0,0]=2 84 B14R2.329 COC1=CC=C(C=C1)C(=O)C2CC2 10138 [0,1,0,1,0,0|2,0,0]=4 85 B10R1.11 CCOC(=O)C1=CC=CN1 8462 [1,0,0,0,1,0|1,0,0]=3 86 B10R1.11 CCOC(=O)C1=CN=CN1 9361 [1,0,0,0,1,0|2,0,0]=4 87 B10R1.11 CCOC(=O)C1=NOC=C1 I8530 [1,0,0,0,1,0|2,0,0]=4 88 B10R1.14 COC(=O)C1=CN=C(S1)N 6734 [1,0,0,0,1,0|2,0,0]=4