0 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [1,0,0,0,0,0|0,0,2]=3 1 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,0,0,0,0,0|1,0,1]=3 2 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [1,0,0,0,0,0|2,0,0]=3 3 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [1,0,0,0,0,0|0,0,0]=1 4 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [1,0,0,0,0,0|0,0,0]=1 5 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [1,0,0,0,0,0|0,0,0]=1 6 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [1,0,0,0,0,0|0,0,2]=3 7 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,0,0,0,0,0|0,0,2]=3 8 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,0,0,0,0,0|0,0,3]=4 9 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [1,0,0,0,0,0|1,0,1]=3 10 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [1,0,0,0,0,0|1,0,1]=3 11 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [1,0,0,0,0,0|1,0,2]=4 12 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [1,0,0,0,0,0|1,0,0]=2 13 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [1,0,0,0,0,0|0,0,0]=1 14 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [1,0,0,0,0,0|0,0,1]=2 15 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [1,0,0,0,0,0|1,0,0]=2 16 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [1,0,0,0,0,0|1,0,0]=2 17 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [1,0,0,0,0,0|0,0,0]=1 18 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [1,0,0,0,0,0|0,0,0]=1 19 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [1,0,0,0,0,0|0,0,1]=2 20 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [1,0,0,0,0,0|0,0,1]=2 21 B13R1.15 COC(=O)\C=C\c1cccc(c1)O CHEBI:131393 [0,1,0,0,0,0|0,0,0]=1 22 B13R1.42 c1ccc(cc1)CCC(=O)CCO CHEBI:66037 [0,1,0,0,0,0|1,0,2]=4 23 B13R1.135 COC(=O)[C@H](Cc1ccccc1)N CHEBI:49339 [0,1,0,0,0,0|0,0,2]=3 24 B13R2.10 c1ccc(cc1)C2=NCC(=O)O2 CHEBI:60296 [0,0,0,1,0,0|3,0,0]=4 25 B13R2.10 c1ccc(cc1)[n+]2cc(=S)o[nH]2 CHEBI:131332 [0,0,0,1,0,0|2,1,0]=4 26 B13R2.10 c1ccc(cc1)c2cc(no2)O CHEBI:38713 [0,0,0,1,0,0|2,0,1]=4 27 B13R2.32 Cc1ccc2ccccc2c1C CHEBI:34052 [0,0,0,1,0,0|2,0,0]=3 28 B13R2.32 c1ccc2c(c1)ccc(c2O)O CHEBI:17435 [0,0,0,1,0,0|2,0,1]=4 29 B13R2.57 C=Cc1ccc2ccccc2c1 CHEBI:51325 [0,0,0,1,0,0|2,0,1]=4 30 B13R2.57 COc1ccc2c(c1)cccn2 CHEBI:72822 [0,0,0,1,0,0|2,0,0]=3 31 B13R2.57 c1ccc2cc(ccc2c1)C=O CHEBI:52368 [0,0,0,1,0,0|3,0,0]=4 32 B13R2.57 c1ccc2cc(ccc2c1)CO CHEBI:27615 [0,0,0,1,0,0|3,0,0]=4 33 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [2,0,0,0,0,0|1,0,1]=4 34 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [2,0,0,0,0,0|1,0,1]=4 35 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [2,0,0,0,0,0|1,0,1]=4 36 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [2,0,0,0,0,0|1,0,1]=4 37 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [2,0,0,0,0,0|0,0,1]=3 38 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [2,0,0,0,0,0|0,0,0]=2 39 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [2,0,0,0,0,0|0,0,1]=3 40 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [2,0,0,0,0,0|0,0,1]=3 41 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [1,1,0,0,0,0|0,0,2]=4 42 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [1,1,0,0,0,0|0,0,0]=2 43 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [1,1,0,0,0,0|0,0,2]=4 44 B12R1.21 c1cc(ccc1NCC(=O)O)O CHEBI:55443 [1,1,0,0,0,0|1,0,1]=4 45 B12R1.21 c1cc(ccc1OCC(=O)O)Cl CHEBI:1808 [1,1,0,0,0,0|1,0,1]=4 46 B12R1.21 c1cc(ccc1\C=C/C(=O)O)O CHEBI:17450 [1,1,0,0,0,0|0,0,0]=2 47 B12R1.21 c1cc(ccc1\C=C/C(=O)[O-])O CHEBI:58152 [1,1,0,0,0,0|0,0,1]=3 48 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl CHEBI:61116 [1,1,0,0,0,0|0,0,0]=2 49 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:32374 [1,1,0,0,0,0|0,0,0]=2 50 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:36090 [1,1,0,0,0,0|0,0,0]=2 51 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:12876 [1,1,0,0,0,0|0,0,1]=3 52 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:32373 [1,1,0,0,0,0|0,0,1]=3 53 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [1,1,0,0,0,0|0,0,0]=2 54 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [1,1,0,0,0,0|0,0,1]=3 55 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [1,1,0,0,0,0|0,0,1]=3 56 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [1,1,0,0,0,0|0,0,2]=4 57 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [1,1,0,0,0,0|0,0,2]=4 58 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [1,1,0,0,0,0|0,0,2]=4 59 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [1,1,0,0,0,0|0,0,2]=4 60 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [1,1,0,0,0,0|0,0,2]=4 61 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [1,1,0,0,0,0|0,0,2]=4 62 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [1,1,0,0,0,0|0,0,2]=4 63 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [1,1,0,0,0,0|0,0,2]=4 64 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [1,1,0,0,0,0|0,0,2]=4 65 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [1,1,0,0,0,0|0,0,2]=4 66 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [1,1,0,0,0,0|1,0,0]=3 67 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [1,1,0,0,0,0|0,0,1]=3 68 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [1,1,0,0,0,0|0,0,2]=4 69 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [1,1,0,0,0,0|2,0,0]=4 70 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [1,1,0,0,0,0|0,0,2]=4 71 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [1,1,0,0,0,0|0,0,2]=4 72 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [1,1,0,0,0,0|0,0,2]=4 73 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [1,1,0,0,0,0|0,0,2]=4 74 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [1,1,0,0,0,0|0,0,2]=4 75 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [1,1,0,0,0,0|0,0,2]=4 76 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [1,1,0,0,0,0|1,0,1]=4 77 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [1,1,0,0,0,0|0,0,2]=4 78 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [1,1,0,0,0,0|0,0,0]=2 79 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [1,1,0,0,0,0|0,0,1]=3 80 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [1,1,0,0,0,0|0,0,0]=2 81 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [1,1,0,0,0,0|0,0,0]=2 82 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [1,1,0,0,0,0|0,0,1]=3 83 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [1,1,0,0,0,0|0,0,1]=3 84 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O CHEBI:61118 [1,1,0,0,0,0|0,0,0]=2 85 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [1,1,0,0,0,0|0,0,2]=4 86 B12R1.226 c1cc(cc(c1)O)\C=C/C(=O)O CHEBI:47926 [1,1,0,0,0,0|0,0,0]=2 87 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:32357 [1,1,0,0,0,0|0,0,0]=2 88 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:47925 [1,1,0,0,0,0|0,0,0]=2 89 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47927 [1,1,0,0,0,0|0,0,1]=3 90 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47928 [1,1,0,0,0,0|0,0,1]=3 91 B12R1.34 CN(C(=O)c1ccccc1)OC CHEBI:59742 [0,1,0,0,1,0|2,0,0]=4 92 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [0,1,0,0,1,0|0,0,0]=2 93 B12R1.49 COC(=O)Cc1ccc(cc1)O CHEBI:68078 [0,1,0,0,1,0|0,0,1]=3 94 B12R1.50 CCC(=O)Oc1cccc(c1)O CHEBI:65228 [0,1,0,0,1,0|2,0,0]=4 95 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,1,0,0,1,0|2,0,0]=4 96 B14R1.163 COC(=O)CNC(=O)c1ccccc1 CHEBI:70869 [0,1,0,0,0,1|0,0,1]=3 97 B14R1.29 CCCC(=O)NC(=O)c1ccccc1 CHEBI:51515 [0,2,0,0,0,0|2,0,0]=4 98 B14R1.5 COc1ccc(cc1)\C=C\C(=O)OC CHEBI:86901 [0,2,0,0,0,0|0,0,0]=2 99 B14R1.134 COC(=O)[C@H](Cc1ccc(cc1)O)N CHEBI:17215 [0,2,0,0,0,0|0,0,2]=4 100 B14R1.833 COC(=O)\C=C\c1ccc(c(c1)O)O CHEBI:65331 [0,2,0,0,0,0|0,0,0]=2 101 B14R1.833 COC(=O)\C=C\c1ccc(c(c1)O)O CHEBI:6856 [0,2,0,0,0,0|0,0,0]=2 102 B14R1.820 COC(=O)\C=C\c1cc(ccc1O)O CHEBI:84089 [0,2,0,0,0,0|0,0,0]=2 103 B14R1.60 CCOC(=O)C(Cc1ccccc1)O CHEBI:87513 [0,2,0,0,0,0|0,0,2]=4 104 B14R1.161 c1ccc(c(c1)\C=C\C(=O)C(=O)O)O CHEBI:59354 [0,2,0,0,0,0|2,0,0]=4 105 B14R1.161 c1ccc(c(c1)\C=C\C(=O)C(=O)[O-])O CHEBI:59353 [0,2,0,0,0,0|2,0,0]=4 106 B12R1.354 COC(=O)c1cc(ccc1Cl)Cl CHEBI:132299 [0,0,1,1,0,0|2,0,0]=4 107 B12R2.41 c1ccc2c(c1)C=CC=CN2 CHEBI:38430 [1,0,0,1,0,0|2,0,0]=4 108 B12R2.41 c1ccc2c(c1)CC=CC=C2 CHEBI:37513 [1,0,0,1,0,0|1,0,0]=3 109 B12R2.1081 Cc1cccc2c1cccc2 CHEBI:50717 [1,0,0,1,0,0|1,0,0]=3 110 B12R2.1081 Cc1cccc2c1nccc2 CHEBI:48984 [1,0,0,1,0,0|2,0,0]=4 111 B12R2.1081 Cc1ccnc2c1cccc2 CHEBI:48983 [1,0,0,1,0,0|2,0,0]=4 112 B12R2.1081 [B]c1cccc2c1cccc2 CHEBI:38991 [1,0,0,1,0,0|2,0,0]=4 113 B12R2.1081 c1ccc2c(c1)cccc2N CHEBI:50450 [1,0,0,1,0,0|2,0,0]=4 114 B12R2.1081 c1ccc2c(c1)cccc2O CHEBI:10319 [1,0,0,1,0,0|2,0,0]=4 115 B12R2.24 Cc1cc2ccccc2nc1 CHEBI:20140 [1,0,0,1,0,0|2,0,0]=4 116 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [1,0,0,1,0,0|1,0,0]=3 117 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [1,0,0,1,0,0|1,0,0]=3 118 B12R2.24 Cc1cnc2ccccc2n1 CHEBI:132812 [1,0,0,1,0,0|2,0,0]=4 119 B12R2.24 c1cc2cc(ccc2nc1)O CHEBI:48994 [1,0,0,1,0,0|2,0,0]=4 120 B12R2.24 c1cc2ccc(cc2nc1)O CHEBI:48980 [1,0,0,1,0,0|2,0,0]=4 121 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [1,0,0,1,0,0|0,0,2]=4 122 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [1,0,0,1,0,0|1,0,0]=3 123 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [1,0,0,1,0,0|0,0,0]=2 124 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [1,0,0,1,0,0|1,0,0]=3 125 B12R2.24 c1ccc2c(c1)ncc(n2)O CHEBI:38890 [1,0,0,1,0,0|2,0,0]=4 126 B12R2.24 c1ccc2cc(ccc2c1)N CHEBI:27878 [1,0,0,1,0,0|1,0,1]=4 127 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [1,0,0,1,0,0|1,0,0]=3 128 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,0,0,1,1,0|2,0,0]=4 129 B14R2.95 COC(=O)c1c[nH]c2c1cccc2 CHEBI:65019 [0,0,0,1,0,1|0,0,0]=2 130 B14R2.95 c1ccc2c(c1)c(c[nH]2)C(=O)C=O CHEBI:133418 [0,0,0,1,0,1|2,0,0]=4 131 B14R2.7724 Cn1c2ccccc2c(=O)oc1=O CHEBI:59054 [0,1,0,1,0,0|2,0,0]=4 132 B14R2.134 COc1ccc2ccc(=O)oc2c1 CHEBI:5679 [0,1,0,1,0,0|2,0,0]=4 133 B14R2.781 CC(=O)c1ccc2ccccc2c1 CHEBI:52364 [0,1,0,1,0,0|2,0,0]=4 134 B14R2.92 c1ccc2c(c1)ccc(c2O)C=O CHEBI:28091 [0,1,0,1,0,0|2,0,0]=4 135 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [1,0,0,0,1,0|2,0,0]=4 136 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,0,0,0,1,0|0,0,1]=3 137 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,0,0,0,1,0|1,0,0]=3 138 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,0,0,0,1,0|1,0,0]=3 139 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [1,0,0,0,1,0|2,0,0]=4 140 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [1,0,0,0,1,0|1,0,1]=4 141 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,0,0,0,1,0|1,0,1]=4 142 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,0,0,0,1,0|0,0,1]=3 143 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,0,0,0,1,0|0,0,2]=4 144 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [1,0,0,0,1,0|1,0,0]=3 145 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [1,0,0,0,1,0|2,0,0]=4 146 B10R1.66 c1c(nc[nH]1)\C=C/C(=O)O CHEBI:30818 [1,0,0,0,1,0|2,0,0]=4 147 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:27248 [1,0,0,0,1,0|2,0,0]=4 148 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:30817 [1,0,0,0,1,0|2,0,0]=4 149 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [0,0,0,0,2,0|1,0,0]=3 150 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [0,0,0,0,2,0|2,0,0]=4 151 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [0,0,0,0,2,0|0,0,0]=2 152 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [0,0,0,0,2,0|2,0,0]=4 153 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [0,0,0,0,2,0|2,0,0]=4 154 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [0,0,0,0,2,0|2,0,0]=4 155 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [0,0,0,0,2,0|2,0,0]=4