0 B12R1.118 OCC(CO)CC1=CC=CC=C1 35021 [0,0,0,0,0,0|4,0,0]=4 1 B11R1.40 C#CC(O)CC1=CC=CC=C1 35257 [1,0,0,0,0,0|1,0,1]=3 2 B11R1.40 C#C[C@H](O)CC1=CC=CC=C1 35256 [1,0,0,0,0,0|1,0,1]=3 3 B11R1.40 COC(=O)CC1=CC=CN=C1 13725 [1,0,0,0,0,0|1,0,2]=4 4 B11R1.40 COC(=O)CC1=CC=NC=C1 18851 [1,0,0,0,0,0|1,0,2]=4 5 B11R1.40 COC(=O)CC1=NC=CC=C1 17624 [1,0,0,0,0,0|1,0,2]=4 6 B11R1.40 N#CC(O)CC1=CC=CC=C1 25761 [1,0,0,0,0,0|2,0,0]=3 7 B11R1.40 N#C[C@@H](O)CC1=CC=CC=C1 17479 [1,0,0,0,0,0|2,0,0]=3 8 B11R1.40 NC(CO)CC1=CC=CC=C1 30327 [1,0,0,0,0,0|3,0,0]=4 9 B11R1.40 N[C@@H](CO)Cc1ccccc1 6909 [1,0,0,0,0,0|3,0,0]=4 10 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 5724 [1,0,0,0,0,0|3,0,0]=4 11 B13R1.145 CCN(CC)CC1=CC=C(N)C=C1 34205 [0,1,0,0,0,0|3,0,0]=4 12 B13R2.45 CCC1CC2=CC=CC=C2C1=O 5351 [0,0,0,1,0,0|3,0,0]=4 13 B13R2.57 OC[C@@H]1CC2=CC=CC=C2CN1 5794 [0,0,0,1,0,0|3,0,0]=4 14 B11R1.12 CCN(CC)c1ccccc1 18261 [0,0,0,0,1,0|3,0,0]=4 15 B11R1.12 CC[C@H](CN)C1=CC=CC=C1 24721 [0,0,0,0,1,0|3,0,0]=4 16 B11R1.12 COC(OC)C1=CC=CC=C1 21955 [0,0,0,0,1,0|0,0,0]=1 17 B11R1.12 COC(OC)C1=NC=NC=C1 27977 [0,0,0,0,1,0|2,0,0]=3 18 B10R1.17 BrCCCC1=CC=CC=C1 3832 [2,0,0,0,0,0|2,0,0]=4 19 B10R1.17 CCCCC1=CC=CC=C1 13571 [2,0,0,0,0,0|1,0,0]=3 20 B10R1.17 CNCCC1=CC=NC=C1 14195 [2,0,0,0,0,0|2,0,0]=4 21 B10R1.17 NNCCC1=CC=CC=C1 16246 [2,0,0,0,0,0|2,0,0]=4 22 B10R1.17 OCCCC1=CC=CC=C1 15023 [2,0,0,0,0,0|2,0,0]=4 23 B10R1.18 CC(C)OC1=CC=CC=C1 13188 [2,0,0,0,0,0|1,0,0]=3 24 B10R1.18 CC(C)OC1=CC=NC=C1 6684 [2,0,0,0,0,0|2,0,0]=4 25 B10R1.18 CC(O)CC1=CC=CC=C1 36130 [2,0,0,0,0,0|0,0,0]=2 26 B10R1.18 OB(O)CC1=CC=CC=C1 5320 [2,0,0,0,0,0|1,0,0]=3 27 B10R1.18 OC(=S)CC1=CC=CC=C1 10786 [2,0,0,0,0,0|0,1,1]=4 28 B12R1.32 CCOC(=O)CC1=CC=CC=C1 15902 [1,1,0,0,0,0|0,0,2]=4 29 B12R1.32 CN(CCN)CC1=CC=CC=C1 23917 [1,1,0,0,0,0|2,0,0]=4 30 B12R1.34 COC(=O)C(O)C1=CC=CC=C1 10350 [1,1,0,0,0,0|0,0,2]=4 31 B12R1.34 COC(=O)C(O)C1=CC=CC=C1 13835 [1,1,0,0,0,0|0,0,2]=4 32 B12R1.34 COC(=O)[C@@H](N)C1=CC=CC=C1 10946 [1,1,0,0,0,0|0,0,2]=4 33 B12R1.34 COC(=O)[C@@H](N)C1=CC=CC=C1 18925 [1,1,0,0,0,0|0,0,2]=4 34 B12R1.34 COC(=O)[C@H](N)C1=CC=CC=C1 19021 [1,1,0,0,0,0|0,0,2]=4 35 B12R1.34 COC(=O)[C@H](O)c1ccccc1 10418 [1,1,0,0,0,0|0,0,2]=4 36 B12R1.34 COC(Br)C(=O)C1=CC=CC=C1 2120 [1,1,0,0,0,0|1,0,1]=4 37 B12R1.34 CON(C)C(=O)C1=CC=CC=C1 17496 [1,1,0,0,0,0|1,0,1]=4 38 B12R1.43 CC(CC1=CC=CC=C1)[N+](=O)[O-] 35813 [1,1,0,0,0,0|2,0,0]=4 39 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 6413 [1,1,0,0,0,0|2,0,0]=4 40 B12R1.43 O=C(O)[C@H](O)CC1=CC=CC=C1 6414 [1,1,0,0,0,0|2,0,0]=4 41 B12R1.49 COC(=O)CC1=CC=C(Cl)C=C1 20312 [1,1,0,0,0,0|0,0,2]=4 42 B12R1.49 COC(=O)CC1=CC=C(F)C=C1 24389 [1,1,0,0,0,0|0,0,2]=4 43 B12R1.49 COC(=O)CC1=CC=C(O)C=C1 19751 [1,1,0,0,0,0|0,0,2]=4 44 B12R1.50 COC(=O)CC1=CC(F)=CC=C1 28864 [1,1,0,0,0,0|0,0,2]=4 45 B12R1.50 COC(=O)CC1=CC(N)=CC=C1 28843 [1,1,0,0,0,0|0,0,2]=4 46 B12R1.50 COC(=O)CC1=CC(N)=CC=C1 31448 [1,1,0,0,0,0|0,0,2]=4 47 B12R1.50 COC(=O)CC1=CC(O)=CC=C1 27416 [1,1,0,0,0,0|0,0,2]=4 48 B12R1.371 COC(=O)CC1=C(Br)C=CC=C1 25827 [1,1,0,0,0,0|0,0,2]=4 49 B12R1.12 COC(OC)C1=CC=C(Br)C=C1 5380 [0,1,0,0,1,0|0,0,0]=2 50 B12R1.13 COC(OC)C1=CC(Br)=CC=C1 5378 [0,1,0,0,1,0|0,0,0]=2 51 B12R1.13 COC(OC)C1=CN=CC(Cl)=C1 16703 [0,1,0,0,1,0|1,0,0]=3 52 B12R1.13 COC(OC)C1=NC(C)=NC=C1 33338 [0,1,0,0,1,0|2,0,0]=4 53 B12R1.13 COC(OC)C1=NC(N)=NC=C1 22846 [0,1,0,0,1,0|2,0,0]=4 54 B12R1.243 COC(OC)C1=C(Br)C=CC=C1 5376 [0,1,0,0,1,0|0,0,0]=2 55 B12R1.243 COC(OC)C1=C(I)C=CC=C1 5350 [0,1,0,0,1,0|0,0,0]=2 56 B12R2.18 CC1CC2=CC=CC=C2C1=O 2387 [1,0,0,1,0,0|2,0,0]=4 57 B12R2.18 CC1CC2=CC=CC=C2N1N 23226 [1,0,0,1,0,0|2,0,0]=4 58 B12R2.18 CC1CC2=CC=CC=C2N1N 9485 [1,0,0,1,0,0|2,0,0]=4 59 B12R2.18 N[C@@H]1C2=CC=CC=C2C[C@@H]1O 5733 [1,0,0,1,0,0|2,0,0]=4 60 B12R2.18 N[C@H]1c2ccccc2C[C@@H]1O 16026 [1,0,0,1,0,0|2,0,0]=4 61 B12R2.18 N[C@H]1c2ccccc2C[C@H]1O 5732 [1,0,0,1,0,0|2,0,0]=4 62 B12R2.24 CC1CCC2=CC=CC=C2N1 7515 [1,0,0,1,0,0|2,0,0]=4 63 B12R2.24 N[C@H]1CCC2=CC=CC=C2C1 23249 [1,0,0,1,0,0|2,0,0]=4 64 B12R2.24 O=C1CC2=CC=CC=C2CO1 22155 [1,0,0,1,0,0|0,0,2]=4 65 B12R2.27 OC[C@@H]1O[C@H]1C2=CC=CC=C2 11278 [1,0,0,1,0,0|2,0,0]=4 66 B12R2.27 OC[C@H]1O[C@@H]1C2=CC=CC=C2 11277 [1,0,0,1,0,0|2,0,0]=4 67 B12R2.32 N#CC1CC2=CC=CC=C2C1 23088 [1,0,0,1,0,0|2,0,0]=4 68 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 15596 [0,0,0,1,1,0|2,0,0]=4 69 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 23243 [0,0,0,1,1,0|2,0,0]=4 70 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 15595 [0,0,0,1,1,0|2,0,0]=4 71 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 23242 [0,0,0,1,1,0|2,0,0]=4 72 B14R2.101 c1ccc(NC[C@@H]2CCCN2)cc1 8116 [0,0,0,1,0,1|2,0,0]=4 73 B14R2.6 C1=CC=C(CC2CCCCN2)C=C1 14169 [0,1,0,1,0,0|2,0,0]=4 74 B14R2.6 C1=CC=C(CC2CCCCN2)C=C1 6848 [0,1,0,1,0,0|2,0,0]=4 75 B14R2.6 C1=CC=C(CC2CCCNC2)C=C1 6850 [0,1,0,1,0,0|2,0,0]=4 76 B14R2.6 C1=CC=C(CC2CCNCC2)C=C1 8004 [0,1,0,1,0,0|2,0,0]=4 77 B14R2.6 C1=CC=C(C[C@@H]2CNCCO2)C=C1 17554 [0,1,0,1,0,0|1,0,0]=3 78 B14R2.6 C1=CC=C(C[C@@H]2CNCCO2)C=C1 17556 [0,1,0,1,0,0|1,0,0]=3 79 B14R2.6 C1=CC=C(C[C@@H]2COCCN2)C=C1 11440 [0,1,0,1,0,0|1,0,0]=3 80 B14R2.6 C1=CC=C(C[C@H]2CNCCO2)C=C1 17553 [0,1,0,1,0,0|1,0,0]=3 81 B14R2.6 C1=CC=C(C[C@H]2CNCCO2)C=C1 17555 [0,1,0,1,0,0|1,0,0]=3 82 B14R2.6 C1=CC=C(C[C@H]2COCCN2)C=C1 11441 [0,1,0,1,0,0|1,0,0]=3 83 B14R2.6 C1=CC=C(C[C@H]2COCCN2)C=C1 17469 [0,1,0,1,0,0|1,0,0]=3 84 B14R2.14 CO[C@@H]1CNC[C@H]1C2=CC=CC=C2 22370 [0,1,0,1,0,0|1,0,0]=3 85 B10R1.15 CC(C#N)C1=CC=CC=C1 12511 [1,0,0,0,1,0|2,0,0]=4 86 B10R1.15 CC(CBr)C1=CC=CC=C1 3829 [1,0,0,0,1,0|2,0,0]=4 87 B10R1.15 CC(CN)C1=CC=CC=C1 16143 [1,0,0,0,1,0|2,0,0]=4 88 B10R1.15 CCC(C)C1=CC=CC=C1 28439 [1,0,0,0,1,0|1,0,0]=3 89 B10R1.15 CCC(N)C1=CC=CC=C1 21078 [1,0,0,0,1,0|2,0,0]=4 90 B10R1.15 CC[C@@H](N)C1=CC=CC=C1 5668 [1,0,0,0,1,0|2,0,0]=4 91 B10R1.15 CN[C@@H](C)C1=CC=CC=C1 18717 [1,0,0,0,1,0|1,0,0]=3 92 B10R1.15 C[C@H](CN)C1=CC=CC=C1 21084 [1,0,0,0,1,0|2,0,0]=4 93 B10R1.15 NCC(O)C1=CC=CC=C1 44911 [1,0,0,0,1,0|2,0,0]=4 94 B10R1.15 NC[C@@H](O)C1=CC=CC=C1 13836 [1,0,0,0,1,0|2,0,0]=4 95 B10R1.15 NC[C@H](O)C1=CC=CC=C1 14747 [1,0,0,0,1,0|2,0,0]=4 96 B10R1.15 OC[C@@H](O)c1ccccc1 7148 [1,0,0,0,1,0|2,0,0]=4 97 B10R1.15 OC[C@H](O)c1ccccc1 7146 [1,0,0,0,1,0|2,0,0]=4 98 B10R1.15 O[C@H](CCl)C1=CC=CC=C1 15578 [1,0,0,0,1,0|2,0,0]=4 99 B10R1.27 CNC(C)CC1=CC=CS1 24793 [1,0,0,0,1,0|2,0,0]=4 100 B10R1.9 COC(OC)C1=NC=CN1 14797 [0,0,0,0,2,0|2,0,0]=4 101 B12R1.27 COC(=O)CCC1=CC=CC=C1 18417 [1,0,0,0,0,1|0,0,2]=4 102 B12R1.27 COC(=O)COC1=CC=CC=C1 12489 [1,0,0,0,0,1|0,0,2]=4 103 B12R1.27 COC(=O)CSC1=CC=CC=C1 10851 [1,0,0,0,0,1|0,0,2]=4