0 B9R1.2 CCc1cccc(c1)C CHEBI:77512 [1,0,0,0,0,0|1,0,0]=2 1 B9R1.2 COc1cccc(c1)O CHEBI:52678 [1,0,0,0,0,0|2,0,0]=3 2 B9R1.2 Cc1cccc(c1)C=O CHEBI:28476 [1,0,0,0,0,0|2,0,1]=4 3 B9R1.2 c1cc(cc(c1)O)C=O CHEBI:16207 [1,0,0,0,0,0|2,0,1]=4 4 B9R1.2 c1cc(cc(c1)O)CO CHEBI:17069 [1,0,0,0,0,0|2,0,0]=3 5 B9R1.2 c1cc(cc(c1)O)NO CHEBI:50446 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.8 CCCc1ccccc1 CHEBI:42630 [1,0,0,0,0,0|1,0,0]=2 7 B9R1.8 CCOc1ccccc1 CHEBI:67129 [1,0,0,0,0,0|2,0,0]=3 8 B9R1.8 c1ccc(cc1)C#[N+][O-] CHEBI:37829 [1,0,0,0,0,0|2,0,1]=4 9 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [1,0,0,0,0,0|0,0,2]=3 10 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [1,0,0,0,0,0|1,0,1]=3 11 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,0,0,0,0,0|0,0,0]=1 12 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,0,0,0,0,0|1,0,0]=2 13 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,0,0,0,0,0|0,0,1]=2 14 B9R1.8 c1ccc(cc1)N=C=O CHEBI:53806 [1,0,0,0,0,0|2,0,1]=4 15 B9R1.8 c1ccc(cc1)N=C=S CHEBI:85103 [1,0,0,0,0,0|2,0,1]=4 16 B9R1.8 c1ccc(cc1)NC=O CHEBI:42416 [1,0,0,0,0,0|2,0,1]=4 17 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [1,0,0,0,0,0|1,0,2]=4 18 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [1,0,0,0,0,0|1,0,0]=2 19 B11R1.23 c1cc(cc(c1)Cl)C(=O)OO CHEBI:52091 [0,1,0,0,0,0|2,0,1]=4 20 B11R1.157 Cc1cccc(c1)CC(=O)O CHEBI:88356 [0,1,0,0,0,0|2,0,1]=4 21 B11R1.157 c1cc(cc(c1)O)CC(=O)O CHEBI:17445 [0,1,0,0,0,0|2,0,1]=4 22 B11R1.157 c1cc(cc(c1)O)CC(=O)[O-] CHEBI:58149 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.192 C1=CC(=O)C(=O)C=C1CCN CHEBI:74684 [0,1,0,0,0,0|1,0,0]=2 24 B11R1.192 c1cc(c(cc1CC=O)O)O CHEBI:27978 [0,1,0,0,0,0|2,0,1]=4 25 B11R1.192 c1cc(c(cc1CCN)O)O CHEBI:18243 [0,1,0,0,0,0|1,0,0]=2 26 B11R1.192 c1cc(c(cc1CCO)O)O CHEBI:68889 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.192 c1cc(c(cc1CC[NH3+])O)O CHEBI:59905 [0,1,0,0,0,0|1,0,1]=3 28 B11R2.36 Cc1ccc2c(c1)nc[nH]2 CHEBI:40205 [0,0,0,1,0,0|2,0,1]=4 29 B11R2.36 Cc1ccc2c(c1)nn[nH]2 CHEBI:83455 [0,0,0,1,0,0|3,0,0]=4 30 B11R2.36 c1cc2c(cc1O)CCC2 CHEBI:59311 [0,0,0,1,0,0|2,0,0]=3 31 B11R2.36 c1cc2c(cc[nH]2)cc1F CHEBI:72818 [0,0,0,1,0,0|0,1,2]=4 32 B11R2.36 c1cc2c(cc[nH]2)cc1N CHEBI:33067 [0,0,0,1,0,0|1,0,2]=4 33 B11R2.36 c1cc2c(cc[nH]2)cc1O CHEBI:89649 [0,0,0,1,0,0|1,0,2]=4 34 B11R2.106 c1cc2cc[nH]c2c(c1)N CHEBI:33068 [0,0,0,1,0,0|1,0,2]=4 35 B9R1.7 Cc1[nH]c(cn1)CCN CHEBI:74761 [0,0,0,0,1,0|3,0,0]=4 36 B9R1.7 Cn1cc(nc1)CCN CHEBI:29009 [0,0,0,0,1,0|3,0,0]=4 37 B9R1.33 Cc1c(nc[nH]1)CCN CHEBI:74760 [0,0,0,0,1,0|3,0,0]=4 38 B8R1.2 C=Cc1ccccc1 CHEBI:27452 [2,0,0,0,0,0|0,0,2]=4 39 B8R1.2 CCc1ccccc1 CHEBI:16101 [2,0,0,0,0,0|0,0,0]=2 40 B8R1.2 CCc1cnccn1 CHEBI:73232 [2,0,0,0,0,0|2,0,0]=4 41 B8R1.2 CNc1ccccc1 CHEBI:15733 [2,0,0,0,0,0|1,0,0]=3 42 B8R1.2 COc1ccccc1 CHEBI:16579 [2,0,0,0,0,0|1,0,0]=3 43 B8R1.2 [C-]#[N+]c1ccccc1 CHEBI:29367 [2,0,0,0,0,0|1,0,1]=4 44 B8R1.2 c1cc[nH+]c(c1)CCl CHEBI:76602 [2,0,0,0,0,0|2,0,0]=4 45 B8R1.2 c1ccc(cc1)C#N CHEBI:27991 [2,0,0,0,0,0|0,0,2]=4 46 B8R1.2 c1ccc(cc1)C=O CHEBI:17169 [2,0,0,0,0,0|1,0,1]=4 47 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [2,0,0,0,0,0|1,0,0]=3 48 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [2,0,0,0,0,0|1,0,0]=3 49 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [2,0,0,0,0,0|0,0,0]=2 50 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [2,0,0,0,0,0|1,0,0]=3 51 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [2,0,0,0,0,0|0,0,1]=3 52 B8R1.2 c1ccc(cc1)N=O CHEBI:27986 [2,0,0,0,0,0|2,0,0]=4 53 B8R1.2 c1ccc(cc1)NN CHEBI:27924 [2,0,0,0,0,0|1,0,0]=3 54 B8R1.2 c1ccc(cc1)NO CHEBI:28902 [2,0,0,0,0,0|2,0,0]=4 55 B8R1.2 c1ccc(cc1)SO CHEBI:37866 [2,0,0,0,0,0|2,0,0]=4 56 B8R1.2 c1ccc(cc1)[As]=O CHEBI:75253 [2,0,0,0,0,0|2,0,0]=4 57 B8R1.2 c1ccc(cc1)[Mg]Br CHEBI:51238 [2,0,0,0,0,0|2,0,0]=4 58 B8R1.2 c1ccc(cc1)[Mg]Cl CHEBI:51490 [2,0,0,0,0,0|2,0,0]=4 59 B8R1.2 c1ccc(cc1)[N+]#N CHEBI:64466 [2,0,0,0,0,0|1,0,1]=4 60 B8R1.2 c1ccnc(c1)CCl CHEBI:76600 [2,0,0,0,0,0|2,0,0]=4 61 B8R1.2 c1ccnc(c1)CCl CHEBI:76601 [2,0,0,0,0,0|2,0,0]=4 62 B8R1.4 Cc1cccc(c1)C CHEBI:28488 [2,0,0,0,0,0|1,0,0]=3 63 B8R1.4 Cc1cccc(c1)O CHEBI:17231 [2,0,0,0,0,0|1,0,0]=3 64 B8R1.4 Cc1cccc(n1)C CHEBI:32548 [2,0,0,0,0,0|2,0,0]=4 65 B8R1.4 c1cc(cc(c1)Br)Br CHEBI:37151 [2,0,0,0,0,0|1,1,0]=4 66 B8R1.4 c1cc(cc(c1)Cl)Cl CHEBI:36693 [2,0,0,0,0,0|1,0,0]=3 67 B8R1.4 c1cc(cc(c1)Cl)O CHEBI:38855 [2,0,0,0,0,0|1,0,0]=3 68 B8R1.4 c1cc(cc(c1)F)F CHEBI:38584 [2,0,0,0,0,0|1,1,0]=4 69 B8R1.4 c1cc(cc(c1)F)N CHEBI:27873 [2,0,0,0,0,0|0,1,0]=3 70 B8R1.4 c1cc(cc(c1)I)O CHEBI:33439 [2,0,0,0,0,0|1,1,0]=4 71 B8R1.4 c1cc(cc(c1)N)N CHEBI:8092 [2,0,0,0,0,0|1,0,0]=3 72 B8R1.4 c1cc(cc(c1)O)N CHEBI:28924 [2,0,0,0,0,0|1,0,0]=3 73 B8R1.4 c1cc(cc(c1)O)O CHEBI:27810 [2,0,0,0,0,0|2,0,0]=4 74 B8R1.4 c1cnc(cc1N)N CHEBI:51599 [2,0,0,0,0,0|2,0,0]=4 75 B10R1.2 CCc1cccc(c1O)O CHEBI:16572 [1,1,0,0,0,0|1,0,0]=3 76 B10R1.2 COc1cccc(c1O)I CHEBI:31084 [1,1,0,0,0,0|1,1,0]=4 77 B10R1.2 c1cc(c(c(c1)F)F)CO CHEBI:41883 [1,1,0,0,0,0|1,1,0]=4 78 B10R1.113 c1cc(cc(c1)Cl)C(=O)O CHEBI:49410 [1,1,0,0,0,0|1,0,1]=4 79 B10R1.113 c1cc(cc(c1)Cl)C(=O)[O-] CHEBI:19984 [1,1,0,0,0,0|1,0,1]=4 80 B10R1.113 c1cc(cc(c1)N)C(=O)N CHEBI:64042 [1,1,0,0,0,0|1,0,1]=4 81 B10R1.1 C=CCc1ccc(cc1)O CHEBI:50158 [1,1,0,0,0,0|1,0,1]=4 82 B10R1.1 CCOc1ccc(cc1)N CHEBI:85505 [1,1,0,0,0,0|2,0,0]=4 83 B10R1.1 COCc1ccc(cc1)O CHEBI:133885 [1,1,0,0,0,0|2,0,0]=4 84 B10R1.1 c1cc(ccc1CC#N)Cl CHEBI:17346 [1,1,0,0,0,0|0,0,2]=4 85 B10R1.1 c1cc(ccc1CC#N)O CHEBI:16667 [1,1,0,0,0,0|0,0,2]=4 86 B10R1.1 c1cc(ccc1CC=O)O CHEBI:15621 [1,1,0,0,0,0|1,0,1]=4 87 B10R1.1 c1cc(ccc1CCN)O CHEBI:15760 [1,1,0,0,0,0|0,0,0]=2 88 B10R1.1 c1cc(ccc1CCO)O CHEBI:1879 [1,1,0,0,0,0|1,0,0]=3 89 B10R1.1 c1cc(ccc1CC[NH3+])O CHEBI:327995 [1,1,0,0,0,0|0,0,1]=3 90 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,1,0,0,0,0|1,0,1]=4 91 B10R1.4 Cc1ccccc1CC#N CHEBI:27982 [1,1,0,0,0,0|0,0,2]=4 92 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [1,1,0,0,0,0|1,0,0]=3 93 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,1,0,0,0,0|1,0,1]=4 94 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,1,0,0,0,0|1,0,0]=3 95 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,1,0,0,0,0|1,0,0]=3 96 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,1,0,0,0,0|1,0,0]=3 97 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [1,1,0,0,0,0|1,0,1]=4 98 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,1,0,0,0,0|1,0,1]=4 99 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [1,1,0,0,0,0|1,0,1]=4 100 B10R1.15 c1ccc(cc1)C(C#N)N CHEBI:77398 [1,1,0,0,0,0|0,0,2]=4 101 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [1,1,0,0,0,0|0,0,2]=4 102 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,1,0,0,0,0|0,0,0]=2 103 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [1,1,0,0,0,0|0,0,1]=3 104 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [1,1,0,0,0,0|0,0,2]=4 105 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [1,1,0,0,0,0|0,0,2]=4 106 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,1,0,0,0,0|1,0,0]=3 107 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [1,1,0,0,0,0|1,0,0]=3 108 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [1,1,0,0,0,0|0,0,1]=3 109 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [1,1,0,0,0,0|1,0,1]=4 110 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,1,0,0,0,0|1,0,1]=4 111 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [1,1,0,0,0,0|0,0,2]=4 112 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,1,0,0,0,0|0,0,2]=4 113 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,1,0,0,0,0|0,0,2]=4 114 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,1,0,0,0,0|0,0,2]=4 115 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,1,0,0,0,0|1,0,0]=3 116 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [1,1,0,0,0,0|1,0,1]=4 117 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [1,1,0,0,0,0|1,0,1]=4 118 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [1,1,0,0,0,0|1,0,1]=4 119 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,1,0,0,0,0|1,0,1]=4 120 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,1,0,0,0,0|1,0,0]=3 121 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,1,0,0,0,0|0,0,0]=2 122 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,1,0,0,0,0|0,0,0]=2 123 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,1,0,0,0,0|0,0,0]=2 124 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,1,0,0,0,0|0,0,0]=2 125 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,1,0,0,0,0|0,0,0]=2 126 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,1,0,0,0,0|0,0,1]=3 127 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,1,0,0,0,0|1,0,1]=4 128 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,1,0,0,0,0|1,0,1]=4 129 B10R1.18 c1ccc(cc1)NC(=S)N CHEBI:46261 [1,1,0,0,0,0|1,0,1]=4 130 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8093 [0,2,0,0,0,0|1,0,0]=3 131 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8094 [0,2,0,0,0,0|1,0,0]=3 132 B12R1.17 C[NH2+]C[C@@H](c1cccc(c1)O)O CHEBI:132294 [0,2,0,0,0,0|1,0,1]=4 133 B12R1.225 C[C@@H]([C@@H](c1cccc(c1)O)O)N CHEBI:6794 [0,2,0,0,0,0|1,0,0]=3 134 B12R1.225 C[C@@H]([C@@H](c1cccc(c1)O)O)N CHEBI:6795 [0,2,0,0,0,0|1,0,0]=3 135 B12R1.367 c1cc(c(cc1C(CN)O)O)O CHEBI:33569 [0,2,0,0,0,0|1,0,0]=3 136 B12R1.367 c1cc(c(cc1C(CO)O)O)O CHEBI:1387 [0,2,0,0,0,0|2,0,0]=4 137 B12R1.367 c1cc(c(cc1[C@@H](CN)O)O)O CHEBI:33571 [0,2,0,0,0,0|1,0,0]=3 138 B12R1.367 c1cc(c(cc1[C@H](CN)O)O)O CHEBI:18357 [0,2,0,0,0,0|1,0,0]=3 139 B12R1.367 c1cc(c(cc1[C@H](C[NH3+])O)O)O CHEBI:72587 [0,2,0,0,0,0|1,0,1]=4 140 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,2,0,0,0,0|2,0,0]=4 141 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,2,0,0,0,0|2,0,0]=4 142 B12R1.19 c1cc(c(cc1CC(=O)O)Cl)O CHEBI:47106 [0,2,0,0,0,0|1,0,1]=4 143 B12R1.19 c1cc(c(cc1NC(=O)N)Cl)Cl CHEBI:83464 [0,2,0,0,0,0|1,0,1]=4 144 B12R1.1123 c1c(c(cc(c1O)O)O)CCN CHEBI:78741 [0,2,0,0,0,0|1,0,0]=3 145 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [1,0,0,1,0,0|1,0,0]=3 146 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [1,0,0,1,0,0|1,0,0]=3 147 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [1,0,0,1,0,0|1,0,0]=3 148 B10R2.7 c1ccc2=CCC=c2c1 CHEBI:33054 [1,0,0,1,0,0|1,0,1]=4 149 B10R2.7 c1ccc2=NCN=c2c1 CHEBI:36639 [1,0,0,1,0,0|1,0,1]=4 150 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|1,0,1]=4 151 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [1,0,0,1,0,0|0,0,2]=4 152 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [1,0,0,1,0,0|1,0,0]=3 153 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [1,0,0,1,0,0|0,0,0]=2 154 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,1,0,0|1,0,0]=3 155 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,1,0,0|2,0,0]=4 156 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,1,0,0|2,0,0]=4 157 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [1,0,0,1,0,0|2,0,0]=4 158 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [1,0,0,1,0,0|1,0,1]=4 159 B10R2.7 c1ccc2c(c1)[nH]nn2 CHEBI:75331 [1,0,0,1,0,0|2,0,0]=4 160 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|0,0,2]=4 161 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [1,0,0,1,0,0|1,0,1]=4 162 B12R2.1081 c1cc2c(c(c1)O)CCCC2 CHEBI:45900 [0,1,0,1,0,0|2,0,0]=4 163 B12R2.24 c1cc2c(cc1O)CCCC2 CHEBI:34448 [0,1,0,1,0,0|2,0,0]=4 164 B12R2.24 c1cc2c(cc1O)CCCO2 CHEBI:78631 [0,1,0,1,0,0|2,0,0]=4 165 B12R2.100 c1c2c(cc(c1O)O)NCC2 CHEBI:74683 [0,1,0,1,0,0|1,0,0]=3 166 B8R1.8 c1c(nc[nH]1)CCN CHEBI:18295 [1,0,0,0,1,0|2,0,0]=4 167 B8R1.8 c1c(nc[nH]1)CCN CHEBI:51193 [1,0,0,0,1,0|2,0,0]=4 168 B8R1.8 c1c[nH]nc1CCN CHEBI:31280 [1,0,0,0,1,0|2,0,0]=4 169 B8R1.8 c1c[nH]nc1CCN CHEBI:59170 [1,0,0,0,1,0|2,0,0]=4