0 B11R1.3 C=CC1=CC=C(C(=O)O)C=C1 04906 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.3 CN(C)C1=CC=C(C#N)C=C1 26789 [0,0,0,0,0,0|2,0,1]=3 2 B11R1.3 CN(C)C1=CC=C(C=O)C=C1 00119 [0,0,0,0,0,0|1,0,0]=1 3 B11R1.3 CN(C)C1=CC=C(C=O)C=C1 30053 [0,0,0,0,0,0|1,0,0]=1 4 B11R1.3 CN(C)C1=CC=[N+](C#N)C=C1 00056 [0,0,0,0,0,0|3,0,1]=4 5 B11R1.3 CNC1=CC=C(C(C)=O)C=C1 31346 [0,0,0,0,0,0|3,0,1]=4 6 B11R1.3 COC1=CC=C(C(C)=O)C=C1 30355 [0,0,0,0,0,0|3,0,1]=4 7 B11R1.3 CSC1=CC=C(C(C)=O)C=C1 30859 [0,0,0,0,0,0|3,0,1]=4 8 B11R1.3 O=CC1=CC=C(B(O)O)C=C1 31437 [0,0,0,0,0,0|3,0,0]=3 9 B11R1.3 O=CC1=CC=C(C(=O)O)C=C1 27092 [0,0,0,0,0,0|2,0,1]=3 10 B11R1.3 O=CC1=CC=C([N+](=O)[O-])C=C1 24528 [0,0,0,0,0,0|3,0,0]=3 11 B10R1.3 CCC1=CC=C(C=O)N=C1 26528 [1,0,0,0,0,0|1,0,0]=2 12 B10R1.3 CCC1=CC=C(NN)C=C1 17133 [1,0,0,0,0,0|2,0,0]=3 13 B10R1.3 COC1=CC=C(C#N)C=C1 31327 [1,0,0,0,0,0|2,0,1]=4 14 B10R1.3 COC1=CC=C(C=O)C=C1 24468 [1,0,0,0,0,0|1,0,0]=2 15 B10R1.3 COC1=CC=C(CCl)C=C1 00213 [1,0,0,0,0,0|2,0,1]=4 16 B10R1.3 COC1=CC=C(CO)C=C1 00699 [1,0,0,0,0,0|1,0,2]=4 17 B10R1.3 COC1=CC=C(NN)C=C1 21957 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.3 CSC1=NC=C(C=O)C=N1 26671 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.3 N#CC1=CC=C(C=O)C=C1 26879 [1,0,0,0,0,0|1,0,1]=3 20 B10R1.3 N#CC1=CC=C(CBr)C=C1 06739 [1,0,0,0,0,0|2,0,1]=4 21 B10R1.3 N#CC1=CC=C(CCl)C=C1 31253 [1,0,0,0,0,0|2,0,1]=4 22 B10R1.3 N#CC1=CC=C(CN)C=C1 28564 [1,0,0,0,0,0|2,0,1]=4 23 B10R1.3 NCC1=CC=C(CO)C=C1 17557 [1,0,0,0,0,0|1,0,2]=4 24 B10R1.13 CC(=O)C1=CC=C(C)C=C1 27193 [1,0,0,0,0,0|1,0,2]=4 25 B10R1.13 CC(=O)C1=CC=C(Cl)C=C1 26758 [1,0,0,0,0,0|2,0,1]=4 26 B10R1.13 CC(=O)C1=CC=C(F)C=C1 26748 [1,0,0,0,0,0|2,0,1]=4 27 B10R1.13 CC(=O)C1=CC=C(I)C=C1 27645 [1,0,0,0,0,0|2,0,1]=4 28 B10R1.13 CC(=O)C1=CC=C(O)C=C1 30857 [1,0,0,0,0,0|1,0,2]=4 29 B10R1.13 CC(C)C1=CC=C(I)C=C1 27365 [1,0,0,0,0,0|1,0,0]=2 30 B10R1.13 CC(N)C1=CC=C(Br)C=C1 24660 [1,0,0,0,0,0|2,0,0]=3 31 B10R1.13 CC(N)C1=CC=C(Cl)C=C1 24995 [1,0,0,0,0,0|2,0,0]=3 32 B10R1.13 CC(N)C1=CC=C(O)C=C1 24161 [1,0,0,0,0,0|1,0,1]=3 33 B10R1.13 CC(O)C1=CC=C(Br)C=C1 26914 [1,0,0,0,0,0|2,0,0]=3 34 B10R1.13 CC1=CC=C(C(C)C)C=C1 27775 [1,0,0,0,0,0|0,0,1]=2 35 B10R1.13 CC1=CC=C(C(C)N)C=C1 24701 [1,0,0,0,0,0|1,0,1]=3 36 B10R1.13 CC1=CC=C(C(C)N)N=C1 18435 [1,0,0,0,0,0|2,0,1]=4 37 B10R1.13 CC1=CC=C(C(C)O)C=C1 27421 [1,0,0,0,0,0|1,0,1]=3 38 B10R1.13 C[C@@H](N)C1=CC=C(O)C=C1 24263 [1,0,0,0,0,0|1,0,1]=3 39 B10R1.13 C[C@H](N)C1=CC=C(O)C=C1 24262 [1,0,0,0,0,0|1,0,1]=3 40 B12R1.5 CCN(C)C1=CC=C(C=O)C=C1 26633 [0,1,0,0,0,0|1,0,0]=2 41 B12R1.5 COC1=CC=C(C(O)CN)C=C1 23752 [0,1,0,0,0,0|3,0,0]=4 42 B12R1.5 CSC1=CC=C(C(N)CO)C=C1 29506 [0,1,0,0,0,0|3,0,0]=4 43 B12R1.6 CC(C)(C)C1=CC=C(C#N)C=C1 17001 [0,1,0,0,0,0|1,0,1]=3 44 B12R1.6 CC(C)(C)C1=CC=C(C=O)C=C1 27522 [0,1,0,0,0,0|0,0,0]=1 45 B12R1.6 CC(C)(C)C1=CC=C(CN)C=C1 29082 [0,1,0,0,0,0|1,0,1]=3 46 B12R1.6 CC(C)(C)C1=NC=C(C=O)C=N1 26626 [0,1,0,0,0,0|2,0,0]=3 47 B12R1.256 CC(=O)C1=CC=C(C(=O)O)C=C1 26842 [0,1,0,0,0,0|1,0,1]=3 48 B12R1.256 CN(C)C1=CC=C(C(=N)N)C=C1 20283 [0,1,0,0,0,0|2,0,0]=3 49 B12R1.256 CN(C)C1=CC=C(N(C)C)C=C1 01567 [0,1,0,0,0,0|3,0,0]=4 50 B12R1.256 CN(C)C1=CC=C(N(C)C)C=C1 31403 [0,1,0,0,0,0|3,0,0]=4 51 B12R1.256 NC(=O)C1=CC=C([N+](=O)[O-])C=C1 31576 [0,1,0,0,0,0|3,0,0]=4 52 B12R1.256 O=C(O)C1=CC=C(B(O)O)C=C1 28086 [0,1,0,0,0,0|3,0,0]=4 53 B12R1.256 O=C(O)C1=CC=C([N+](=O)[O-])C=C1 15136 [0,1,0,0,0,0|3,0,0]=4 54 B12R1.256 O=C(O)C1=CC=C([N+](=O)[O-])C=C1 19861 [0,1,0,0,0,0|3,0,0]=4 55 B10R1.31 CC(C)C1=CSC(C=O)=N1 26619 [0,0,0,0,1,0|2,0,0]=3 56 B10R1.31 CC(C)C1=NC(C=O)=CO1 26531 [0,0,0,0,1,0|2,0,0]=3 57 B10R1.31 CC(C)N1C=C(C=O)C=N1 17609 [0,0,0,0,1,0|2,0,0]=3 58 B10R1.31 CC(C)N1C=CC(C=O)=C1 26651 [0,0,0,0,1,0|1,0,0]=2 59 B12R1.4 CC(=O)OC1=CC=C(C=O)C=C1 26881 [0,0,0,0,0,1|1,0,1]=3 60 B9R1.1 BrCC1=CC=C(Br)C=C1 07248 [2,0,0,0,0,0|2,0,0]=4 61 B9R1.1 CC1=CC=C(CCl)C=C1 06828 [2,0,0,0,0,0|1,0,1]=4 62 B9R1.1 CC1=CC=C(CO)C=C1 15163 [2,0,0,0,0,0|0,0,2]=4 63 B9R1.1 CC1=CN=C(C=O)C=N1 26660 [2,0,0,0,0,0|2,0,0]=4 64 B9R1.1 CCC1=CC=C(Br)C=C1 26736 [2,0,0,0,0,0|1,0,0]=3 65 B9R1.1 CNC1=CC=C(O)C=C1 32029 [2,0,0,0,0,0|1,0,1]=4 66 B9R1.1 COC1=CC=C(Br)C=C1 30359 [2,0,0,0,0,0|2,0,0]=4 67 B9R1.1 COC1=CC=C(C)C=C1 27173 [2,0,0,0,0,0|1,0,1]=4 68 B9R1.1 COC1=CC=C(F)C=C1 30024 [2,0,0,0,0,0|2,0,0]=4 69 B9R1.1 NC1=CC=C(CO)C=C1 29757 [2,0,0,0,0,0|2,0,0]=4 70 B9R1.1 NCC1=CC=C(O)C=C1 17203 [2,0,0,0,0,0|1,0,1]=4 71 B9R1.1 O=CC1=CC=C(Br)C=C1 21850 [2,0,0,0,0,0|1,0,0]=3 72 B9R1.1 O=CC1=CC=C(Cl)C=C1 31158 [2,0,0,0,0,0|1,0,0]=3 73 B9R1.1 O=CC1=CC=C(F)C=C1 30012 [2,0,0,0,0,0|1,0,0]=3 74 B9R1.1 O=CC1=CC=C(I)C=C1 22320 [2,0,0,0,0,0|1,0,0]=3 75 B9R1.1 O=CC1=CC=C(O)C=C1 03776 [2,0,0,0,0,0|1,0,0]=3 76 B9R1.1 O=CC1=CC=C([O-])C=C1 24249 [2,0,0,0,0,0|1,0,0]=3 77 B9R1.1 O=CC1=CN=C(Br)C=C1 31251 [2,0,0,0,0,0|2,0,0]=4 78 B9R1.1 O=CC1=CN=C(Cl)C=C1 31273 [2,0,0,0,0,0|2,0,0]=4 79 B9R1.1 OCC1=CC=C(Cl)C=C1 31156 [2,0,0,0,0,0|2,0,0]=4 80 B9R1.1 OCC1=CC=C(F)C=C1 30025 [2,0,0,0,0,0|2,0,0]=4 81 B9R1.1 OCC1=CC=C(O)C=C1 00198 [2,0,0,0,0,0|1,0,1]=4 82 B9R1.6 CC(=O)C1=CC=CC=C1 27189 [2,0,0,0,0,0|1,0,1]=4 83 B9R1.6 CC(=O)C1=CC=CC=C1 29528 [2,0,0,0,0,0|1,0,1]=4 84 B9R1.6 CC(N)C1=CC=NC=C1 17007 [2,0,0,0,0,0|2,0,0]=4 85 B9R1.6 CC(N)C1=CN=CC=C1 17106 [2,0,0,0,0,0|2,0,0]=4 86 B9R1.6 CC(N)C1=NC=CC=C1 17105 [2,0,0,0,0,0|2,0,0]=4 87 B9R1.6 CN(C)C1=CC=NC=C1 00120 [2,0,0,0,0,0|2,0,0]=4 88 B9R1.6 CN(C)C1=CC=NC=C1 30845 [2,0,0,0,0,0|2,0,0]=4 89 B9R1.6 CN(C)C1=CC=NC=C1 30846 [2,0,0,0,0,0|2,0,0]=4 90 B9R1.6 C[C@@H](N)C1=CC=CC=C1 24594 [2,0,0,0,0,0|1,0,0]=3 91 B9R1.6 C[C@H](N)C1=CC=CC=C1 24595 [2,0,0,0,0,0|1,0,0]=3 92 B11R1.83 CCOC1=CC=C(C=O)C=C1 26882 [1,1,0,0,0,0|0,0,0]=2 93 B11R1.83 CCOC1=NC=C(C=O)C=C1 26643 [1,1,0,0,0,0|1,0,0]=3 94 B11R1.83 CCSC1=NC=C(C=O)C=N1 26567 [1,1,0,0,0,0|2,0,0]=4 95 B11R1.83 COC1=CC=C(\C=N\O)C=C1 23258 [1,1,0,0,0,0|1,0,1]=4 96 B11R1.83 COCC1=NC=C(C=O)C=N1 26631 [1,1,0,0,0,0|2,0,0]=4 97 B11R1.279 COC1=C(Br)C=C(C=O)C=C1 27411 [1,1,0,0,0,0|1,0,0]=3 98 B11R1.279 COC1=CC(O)=C(C=O)C=C1 26871 [1,1,0,0,0,0|1,0,0]=3 99 B11R1.279 COC1=CC=C(C=O)C=C1I 25017 [1,1,0,0,0,0|1,0,0]=3 100 B11R1.279 N#CC1=C(F)C=C(C=O)C=C1 17651 [1,1,0,0,0,0|1,0,1]=4 101 B11R1.19 CC(C)(C)C1=CC=C(I)C=C1 27710 [1,1,0,0,0,0|1,0,0]=3 102 B11R1.22 CC1=CC=C(C(O)CN)C=C1 23754 [1,1,0,0,0,0|1,0,1]=4 103 B11R1.22 NCC(O)C1=CC=C(Cl)C=C1 23683 [1,1,0,0,0,0|2,0,0]=4 104 B11R1.22 NCC(O)C1=CC=C(F)C=C1 23414 [1,1,0,0,0,0|2,0,0]=4 105 B11R1.22 NCC(O)C1=CC=C(O)C=C1 30438 [1,1,0,0,0,0|1,0,1]=4 106 B11R1.166 CC1=C(C(C)C)C=CC(O)=C1 31105 [1,1,0,0,0,0|0,0,1]=3 107 B11R1.166 CC1=CC=C(C(C)C)C(O)=C1 01724 [1,1,0,0,0,0|0,0,1]=3 108 B11R1.45 CC(C)(C)C1=CC(C=O)=NN1 26624 [0,1,0,0,1,0|2,0,0]=4 109 B11R1.175 CC(C)C1=CC(C(=O)O)=NO1 17501 [0,1,0,0,1,0|2,0,0]=4 110 B11R1.175 CC(C)N1C=C(C(=O)O)C=N1 17140 [0,1,0,0,1,0|2,0,0]=4 111 B13R1.5 CCC(C)SC1=NC=C(C=O)C=N1 26595 [0,1,0,0,0,1|2,0,0]=4 112 B13R1.5 COC1=CC=C(OC(C)CN)C=C1 23525 [0,1,0,0,0,1|2,0,0]=4 113 B13R1.36 CC(C1=CC=C(C=O)C=C1)N(C)C 26621 [0,1,0,0,0,1|1,0,0]=3 114 B13R1.39 CCN(CC)C1=CC=C(C=O)C=C1 26880 [0,2,0,0,0,0|1,0,0]=3 115 B13R1.39 COC1=CC=C(C(OC)OC)C=C1 27528 [0,2,0,0,0,0|2,0,0]=4 116 B13R1.537 CC(C)C1=CC=C(C(N)CO)C=C1 29507 [0,2,0,0,0,0|0,0,2]=4 117 B13R1.537 COC(=O)C1=CC=C(C(=O)Cl)C=C1 31223 [0,2,0,0,0,0|1,0,1]=4 118 B13R1.537 COC(=O)C1=CC=C(C(=O)O)C=C1 31215 [0,2,0,0,0,0|1,0,1]=4 119 B13R1.537 COC(=O)C1=CC=C(C(C)=O)C=C1 28213 [0,2,0,0,0,0|1,0,1]=4 120 B13R1.537 COC(C)C1=CC=C(B(O)O)C=C1 26702 [0,2,0,0,0,0|1,0,1]=4 121 B13R1.338 CC(=O)C1=CC=C(S(C)(=O)=O)C=C1 30860 [0,2,0,0,0,0|2,0,0]=4 122 B13R1.338 CC(C)(C)C1=CC=C(B(O)O)C=C1 28458 [0,2,0,0,0,0|1,0,1]=4 123 B13R1.338 CC(C)(C)C1=CC=C(C(=O)O)C=C1 30451 [0,2,0,0,0,0|0,0,0]=2 124 B13R1.74 CN(C)C1=CC=C(\C=C\C=O)C=C1 01594 [0,2,0,0,0,0|1,0,0]=3 125 B11R1.43 CC(C)CC1=CC=C(C=O)S1 26682 [0,0,1,1,0,0|1,0,1]=4 126 B13R2.2121 CC1CC2=C(C=CC(C=O)=C2)O1 26584 [0,0,0,1,0,1|0,0,0]=2 127 B13R2.186 COC1=CC=C(C2(N)CC2)C=C1 18429 [0,1,0,1,0,0|2,0,0]=4 128 B13R2.2130 CN1N=CC2=CC(C=O)=CC=C21 24043 [0,1,0,1,0,0|1,0,1]=4 129 B9R1.21 CCC1=NNC(C=O)=C1 26655 [1,0,0,0,1,0|2,0,0]=4 130 B9R1.21 CCN1C=C(C=O)C=N1 28591 [1,0,0,0,1,0|2,0,0]=4 131 B11R1.20 CN(C)CC1=CC=C(N)C=C1 18995 [1,0,0,0,0,1|2,0,0]=4 132 B11R1.266 CC(C)C1=NC(C=O)=CC=N1 26639 [0,0,0,0,1,1|1,0,0]=3 133 B13R1.3 C=C(C)COC1=CC=C(C=O)C=C1 26635 [0,0,0,0,0,2|0,0,2]=4