0 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [0,0,0,0,0,0|2,0,1]=3 4 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [0,0,0,0,0,0|2,0,0]=2 5 B10R1.15 COC(=O)C1=CCCNC1 CHEBI:80754 [0,0,0,0,0,0|1,0,3]=4 6 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [0,0,0,0,0,0|0,0,0]=0 7 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [0,0,0,0,0,0|2,0,0]=2 8 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [0,0,0,0,0,0|2,0,0]=2 9 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [0,0,0,0,0,0|2,0,0]=2 10 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [0,0,0,0,0,0|2,0,0]=2 11 B10R1.15 c1ccc(cc1)C(C#N)N CHEBI:77398 [0,0,0,0,0,0|3,0,1]=4 12 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [0,0,0,0,0,0|2,0,2]=4 13 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [0,0,0,0,0,0|2,0,2]=4 14 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [0,0,0,0,0,0|2,0,2]=4 15 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [0,0,0,0,0,0|2,0,2]=4 16 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [0,0,0,0,0,0|2,0,2]=4 17 B10R1.15 c1ccc(cc1)\C(=N\O)\N CHEBI:83354 [0,0,0,0,0,0|3,0,0]=3 18 B10R1.15 c1cnccc1C(=O)NN CHEBI:6030 [0,0,0,0,0,0|3,0,0]=3 19 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [1,0,0,0,0,0|1,0,1]=3 20 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [1,0,0,0,0,0|0,0,2]=3 21 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [1,0,0,0,0,0|1,0,0]=2 22 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [1,0,0,0,0,0|0,0,0]=1 23 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [1,0,0,0,0,0|1,0,1]=3 24 B9R1.6 CC(c1ccccc1)N CHEBI:670 [1,0,0,0,0,0|1,0,1]=3 25 B9R1.6 CC(c1ccccc1)O CHEBI:669 [1,0,0,0,0,0|0,0,2]=3 26 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [1,0,0,0,0,0|2,0,0]=3 27 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [1,0,0,0,0,0|2,0,0]=3 28 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [1,0,0,0,0,0|1,0,1]=3 29 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [1,0,0,0,0,0|0,0,2]=3 30 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [1,0,0,0,0,0|1,0,1]=3 31 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [1,0,0,0,0,0|0,0,2]=3 32 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [1,0,0,0,0,0|1,0,1]=3 33 B9R1.6 c1cc(cnc1)C(=O)N CHEBI:17154 [1,0,0,0,0,0|2,0,0]=3 34 B9R1.6 c1cc(cnc1)C(=O)O CHEBI:15940 [1,0,0,0,0,0|1,0,0]=2 35 B9R1.6 c1cc(cnc1)C(=O)[O-] CHEBI:32544 [1,0,0,0,0,0|1,0,1]=3 36 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [1,0,0,0,0,0|2,0,0]=3 37 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [1,0,0,0,0,0|1,0,0]=2 38 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [1,0,0,0,0,0|0,0,0]=1 39 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:113455 [1,0,0,0,0,0|0,0,1]=2 40 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:16150 [1,0,0,0,0,0|0,0,1]=2 41 B9R1.6 c1ccc(cc1)S(=N)N CHEBI:37828 [1,0,0,0,0,0|3,0,0]=4 42 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [1,0,0,0,0,0|1,0,0]=2 43 B9R1.6 c1ccc(cc1)S(=O)[O-] CHEBI:38100 [1,0,0,0,0,0|1,0,1]=3 44 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [1,0,0,0,0,0|1,0,1]=3 45 B9R1.6 c1ccc(cc1)[N+](=O)[O-] CHEBI:27798 [1,0,0,0,0,0|1,0,1]=3 46 B9R1.6 c1ccnc(c1)C(=O)N CHEBI:8200 [1,0,0,0,0,0|2,0,0]=3 47 B9R1.6 c1ccnc(c1)C(=O)O CHEBI:28747 [1,0,0,0,0,0|1,0,0]=2 48 B9R1.6 c1ccnc(c1)C(=O)[O-] CHEBI:38184 [1,0,0,0,0,0|1,0,1]=3 49 B9R1.6 c1cnc(cn1)C(=O)N CHEBI:45285 [1,0,0,0,0,0|3,0,0]=4 50 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [1,0,0,0,0,0|2,0,0]=3 51 B9R1.6 c1cnc(cn1)C(=O)[O-] CHEBI:71266 [1,0,0,0,0,0|2,0,1]=4 52 B9R1.6 c1cnccc1C(=O)N CHEBI:6031 [1,0,0,0,0,0|2,0,0]=3 53 B9R1.6 c1cnccc1C(=O)O CHEBI:6032 [1,0,0,0,0,0|1,0,0]=2 54 B9R1.8 CCCc1ccccc1 CHEBI:42630 [1,0,0,0,0,0|1,0,1]=3 55 B9R1.8 CCOc1ccccc1 CHEBI:67129 [1,0,0,0,0,0|2,0,0]=3 56 B9R1.8 c1cc(cnc1)\C=N\O CHEBI:86555 [1,0,0,0,0,0|3,0,0]=4 57 B9R1.8 c1ccc(cc1)C#[N+][O-] CHEBI:37829 [1,0,0,0,0,0|2,0,1]=4 58 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [1,0,0,0,0,0|2,0,1]=4 59 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [1,0,0,0,0,0|2,0,1]=4 60 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,0,0,0,0,0|2,0,1]=4 61 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,0,0,0,0,0|2,0,1]=4 62 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,0,0,0,0,0|2,0,1]=4 63 B9R1.8 c1ccc(cc1)N=C=O CHEBI:53806 [1,0,0,0,0,0|3,0,0]=4 64 B9R1.8 c1ccc(cc1)N=C=S CHEBI:85103 [1,0,0,0,0,0|3,0,0]=4 65 B9R1.8 c1ccc(cc1)NC=O CHEBI:42416 [1,0,0,0,0,0|3,0,0]=4 66 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [1,0,0,0,0,0|3,0,0]=4 67 B11R1.7 CC(C)(c1ccccc1)OO CHEBI:78673 [0,1,0,0,0,0|2,0,1]=4 68 B11R1.12 c1ccc(cc1)\C(=N/O)\C#N CHEBI:38842 [0,1,0,0,0,0|2,0,1]=4 69 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [0,1,0,0,0,0|0,0,1]=2 70 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [0,1,0,0,0,0|1,0,2]=4 71 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [0,1,0,0,0,0|0,0,0]=1 72 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [0,1,0,0,0,0|1,0,2]=4 73 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [0,1,0,0,0,0|1,0,1]=3 74 B11R1.22 CCC(=O)c1ccc(cc1)C CHEBI:59335 [0,1,0,0,0,0|1,0,0]=2 75 B11R1.22 COC(=O)c1ccc(cc1)O CHEBI:31835 [0,1,0,0,0,0|0,0,0]=1 76 B11R1.22 [*]OC(=O)c1ccc(cc1)O CHEBI:79323 [0,1,0,0,0,0|1,0,0]=2 77 B11R1.22 c1cc(ccc1C(=O)CO)O CHEBI:35164 [0,1,0,0,0,0|2,0,0]=3 78 B11R1.23 c1cc(cc(c1)Cl)C(=O)OO CHEBI:52091 [0,1,0,0,0,0|1,0,0]=2 79 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,1,0,0,0,0|1,0,0]=2 80 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [0,1,0,0,0,0|1,0,0]=2 81 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [0,1,0,0,0,0|1,0,0]=2 82 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [0,1,0,0,0,0|1,0,0]=2 83 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,1,0,0,0,0|2,0,0]=3 84 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,1,0,0,0,0|2,0,0]=3 85 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [0,1,0,0,0,0|2,0,1]=4 86 B11R1.222 COC(=O)c1ccccc1N CHEBI:73244 [0,1,0,0,0,0|0,0,0]=1 87 B11R1.222 COC(=O)c1ccccc1O CHEBI:31832 [0,1,0,0,0,0|0,0,0]=1 88 B11R1.222 c1ccc(c(c1)C(=O)NO)O CHEBI:45615 [0,1,0,0,0,0|2,0,0]=3 89 B11R2.1 B1(c2ccccc2CO1)O CHEBI:78238 [0,0,0,1,0,0|1,0,1]=3 90 B11R2.1 C=C1C=Nc2c1cccc2 CHEBI:63905 [0,0,0,1,0,0|3,0,0]=4 91 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [0,0,0,1,0,0|3,0,0]=4 92 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [0,0,0,1,0,0|2,0,0]=3 93 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [0,0,0,1,0,0|2,0,0]=3 94 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [0,0,0,1,0,0|1,0,0]=2 95 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [0,0,0,1,0,0|1,0,2]=4 96 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [0,0,0,1,0,0|1,0,0]=2 97 B11R2.1 c1ccc2c(c1)COC2=O CHEBI:38085 [0,0,0,1,0,0|0,0,0]=1 98 B11R2.1 c1ccc2c(c1)c(=O)[nH]s2 CHEBI:167099 [0,0,0,1,0,0|2,0,0]=3 99 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [0,0,0,1,0,0|3,0,0]=4 100 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [0,0,0,1,0,0|2,0,1]=4 101 B9R1.11 CCC(=O)n1ccnc1 CHEBI:27449 [0,0,0,0,1,0|3,0,0]=4 102 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [0,0,0,0,0,1|2,0,1]=4 103 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [0,0,0,0,0,1|2,0,1]=4 104 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [0,0,0,0,0,1|2,0,1]=4 105 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [0,0,0,0,0,1|2,1,0]=4 106 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [0,0,0,0,0,1|2,1,0]=4 107 B8R0.8 C\C=C/C=C(/C(=O)O)\O CHEBI:63735 [1,0,1,0,0,0|1,0,1]=4 108 B8R0.7 C=C\C=C\C=C/C(=O)O CHEBI:50487 [1,0,1,0,0,0|0,0,0]=2 109 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50483 [1,0,1,0,0,0|0,0,0]=2 110 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50484 [1,0,1,0,0,0|0,0,0]=2 111 B8R1.2 C=Cc1ccccc1 CHEBI:27452 [2,0,0,0,0,0|0,0,1]=3 112 B8R1.2 CCc1ccccc1 CHEBI:16101 [2,0,0,0,0,0|0,0,1]=3 113 B8R1.2 CNc1ccccc1 CHEBI:15733 [2,0,0,0,0,0|1,0,0]=3 114 B8R1.2 COC1=CC#CC=C1 CHEBI:33831 [2,0,0,0,0,0|0,0,2]=4 115 B8R1.2 COC1=CC=CC#C1 CHEBI:33826 [2,0,0,0,0,0|0,0,2]=4 116 B8R1.2 COc1ccccc1 CHEBI:16579 [2,0,0,0,0,0|0,0,0]=2 117 B8R1.2 [C-]#[N+]c1ccccc1 CHEBI:29367 [2,0,0,0,0,0|1,0,1]=4 118 B8R1.2 c1cc(cnc1)C=O CHEBI:28345 [2,0,0,0,0,0|1,0,0]=3 119 B8R1.2 c1ccc(cc1)C#N CHEBI:27991 [2,0,0,0,0,0|1,0,1]=4 120 B8R1.2 c1ccc(cc1)C=O CHEBI:17169 [2,0,0,0,0,0|0,0,0]=2 121 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [2,0,0,0,0,0|1,0,1]=4 122 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [2,0,0,0,0,0|1,0,1]=4 123 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [2,0,0,0,0,0|1,0,1]=4 124 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [2,0,0,0,0,0|0,0,1]=3 125 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [2,0,0,0,0,0|1,0,1]=4 126 B8R1.2 c1ccc(cc1)N=O CHEBI:27986 [2,0,0,0,0,0|1,0,0]=3 127 B8R1.2 c1ccc(cc1)NN CHEBI:27924 [2,0,0,0,0,0|2,0,0]=4 128 B8R1.2 c1ccc(cc1)NO CHEBI:28902 [2,0,0,0,0,0|1,0,0]=3 129 B8R1.2 c1ccc(cc1)SO CHEBI:37866 [2,0,0,0,0,0|1,0,0]=3 130 B8R1.2 c1ccc(cc1)[As]=O CHEBI:75253 [2,0,0,0,0,0|1,0,0]=3 131 B8R1.2 c1ccc(cc1)[Mg]Br CHEBI:51238 [2,0,0,0,0,0|2,0,0]=4 132 B8R1.2 c1ccc(cc1)[Mg]Cl CHEBI:51490 [2,0,0,0,0,0|2,0,0]=4 133 B8R1.2 c1ccc(cc1)[N+]#N CHEBI:64466 [2,0,0,0,0,0|2,0,0]=4 134 B8R1.2 c1ccnc(c1)C=O CHEBI:73012 [2,0,0,0,0,0|1,0,0]=3 135 B10R1.13 B(c1ccc(cc1)F)(O)O CHEBI:48661 [1,1,0,0,0,0|1,0,1]=4 136 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [1,1,0,0,0,0|0,0,0]=2 137 B10R1.13 CC(C)c1ccc(cc1)N CHEBI:43405 [1,1,0,0,0,0|1,0,1]=4 138 B10R1.13 CC(c1ccc(cc1)O)O CHEBI:31042 [1,1,0,0,0,0|0,0,2]=4 139 B10R1.13 CN(C)c1ccc(cc1)N CHEBI:15783 [1,1,0,0,0,0|2,0,0]=4 140 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [1,1,0,0,0,0|1,0,0]=3 141 B10R1.13 Cc1ccc(cc1)C(=O)O CHEBI:36635 [1,1,0,0,0,0|0,0,0]=2 142 B10R1.13 Cc1ccc(cc1)C(=O)[O-] CHEBI:28856 [1,1,0,0,0,0|0,0,1]=3 143 B10R1.13 Cc1ccc(cc1)C(C)C CHEBI:28768 [1,1,0,0,0,0|1,0,1]=4 144 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] CHEBI:35227 [1,1,0,0,0,0|1,0,1]=4 145 B10R1.13 c1cc(ccc1C(=O)Cl)Cl CHEBI:60716 [1,1,0,0,0,0|1,0,0]=3 146 B10R1.13 c1cc(ccc1C(=O)O)Br CHEBI:60698 [1,1,0,0,0,0|0,0,0]=2 147 B10R1.13 c1cc(ccc1C(=O)O)Cl CHEBI:30747 [1,1,0,0,0,0|0,0,0]=2 148 B10R1.13 c1cc(ccc1C(=O)O)F CHEBI:20364 [1,1,0,0,0,0|0,0,0]=2 149 B10R1.13 c1cc(ccc1C(=O)O)N CHEBI:30753 [1,1,0,0,0,0|0,0,0]=2 150 B10R1.13 c1cc(ccc1C(=O)O)O CHEBI:30763 [1,1,0,0,0,0|0,0,0]=2 151 B10R1.13 c1cc(ccc1C(=O)O)[Hg] CHEBI:28886 [1,1,0,0,0,0|0,0,0]=2 152 B10R1.13 c1cc(ccc1C(=O)[O-])Cl CHEBI:17861 [1,1,0,0,0,0|0,0,1]=3 153 B10R1.13 c1cc(ccc1C(=O)[O-])F CHEBI:27893 [1,1,0,0,0,0|0,0,1]=3 154 B10R1.13 c1cc(ccc1C(=O)[O-])N CHEBI:17836 [1,1,0,0,0,0|0,0,1]=3 155 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:113449 [1,1,0,0,0,0|0,0,1]=3 156 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:17879 [1,1,0,0,0,0|0,0,1]=3 157 B10R1.13 c1cc(ccc1C(=O)[O-])[Hg] CHEBI:20435 [1,1,0,0,0,0|0,0,1]=3 158 B10R1.13 c1cc(ccc1N)[As](O)O CHEBI:50022 [1,1,0,0,0,0|1,0,1]=4 159 B10R1.13 c1cc(ccc1N)[N+](=O)[O-] CHEBI:17064 [1,1,0,0,0,0|1,0,1]=4 160 B10R1.13 c1cc(ccc1[N+](=O)[O-])O CHEBI:16836 [1,1,0,0,0,0|1,0,1]=4 161 B10R1.13 c1cc(ccc1[N+](=O)[O-])[O-] CHEBI:57917 [1,1,0,0,0,0|1,0,1]=4 162 B10R1.13 c1cc(ncc1C(=O)N)N CHEBI:74514 [1,1,0,0,0,0|2,0,0]=4 163 B10R1.13 c1cc(ncc1C(=O)O)N CHEBI:68583 [1,1,0,0,0,0|1,0,0]=3 164 B10R1.13 c1cc(ncc1C(=O)O)O CHEBI:16168 [1,1,0,0,0,0|1,0,0]=3 165 B10R1.13 c1cc(ncc1C(=O)[O-])O CHEBI:57664 [1,1,0,0,0,0|1,0,1]=4 166 B10R1.28 CC(C)(c1ccccc1)O CHEBI:131607 [1,1,0,0,0,0|0,0,2]=4 167 B10R1.28 CN(=O)(C)c1ccccc1 CHEBI:17735 [1,1,0,0,0,0|1,0,0]=3 168 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85062 [1,1,0,0,0,0|2,0,0]=4 169 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85318 [1,1,0,0,0,0|2,0,0]=4 170 B10R1.28 c1ccc(cc1)S(=O)(=O)O CHEBI:64455 [1,1,0,0,0,0|1,0,0]=3 171 B10R1.28 c1ccc(cc1)S(=O)(=O)[O-] CHEBI:64457 [1,1,0,0,0,0|1,0,1]=4 172 B10R1.28 c1ccc(cc1)[As](=O)(O)O CHEBI:29851 [1,1,0,0,0,0|1,0,0]=3 173 B10R1.28 c1ccc(cc1)[As](=O)(O)[O-] CHEBI:64449 [1,1,0,0,0,0|1,0,0]=3 174 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [1,1,0,0,0,0|0,0,0]=2 175 B10R1.61 CC(C)c1ccccc1O CHEBI:38506 [1,1,0,0,0,0|1,0,1]=4 176 B10R1.61 Cc1c(cccn1)C(=O)N CHEBI:68440 [1,1,0,0,0,0|2,0,0]=4 177 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [1,1,0,0,0,0|0,0,0]=2 178 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [1,1,0,0,0,0|0,0,0]=2 179 B10R1.61 Cc1ccccc1C(=O)[O-] CHEBI:28872 [1,1,0,0,0,0|0,0,1]=3 180 B10R1.61 Cc1ccccc1[N+](=O)[O-] CHEBI:33098 [1,1,0,0,0,0|1,0,1]=4 181 B10R1.61 c1cc(c(nc1)C(=O)O)O CHEBI:64342 [1,1,0,0,0,0|1,0,0]=3 182 B10R1.61 c1cc(c(nc1)N)C(=O)O CHEBI:68572 [1,1,0,0,0,0|1,0,0]=3 183 B10R1.61 c1ccc(c(c1)C(=O)Cl)Cl CHEBI:60719 [1,1,0,0,0,0|1,0,0]=3 184 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [1,1,0,0,0,0|1,0,0]=3 185 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [1,1,0,0,0,0|0,0,0]=2 186 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [1,1,0,0,0,0|0,0,0]=2 187 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [1,1,0,0,0,0|0,0,0]=2 188 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [1,1,0,0,0,0|0,0,0]=2 189 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [1,1,0,0,0,0|0,0,0]=2 190 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [1,1,0,0,0,0|0,0,0]=2 191 B10R1.61 c1ccc(c(c1)C(=O)[O-])Cl CHEBI:28303 [1,1,0,0,0,0|0,0,1]=3 192 B10R1.61 c1ccc(c(c1)C(=O)[O-])F CHEBI:27839 [1,1,0,0,0,0|0,0,1]=3 193 B10R1.61 c1ccc(c(c1)C(=O)[O-])I CHEBI:59122 [1,1,0,0,0,0|0,0,1]=3 194 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [1,1,0,0,0,0|0,0,1]=3 195 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [1,1,0,0,0,0|0,0,1]=3 196 B10R1.61 c1ccc(c(c1)C(=O)[O-])S CHEBI:59127 [1,1,0,0,0,0|0,0,1]=3 197 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [1,1,0,0,0,0|0,2,0]=4 198 B10R1.61 c1ccc(c(c1)N)[As](O)O CHEBI:50024 [1,1,0,0,0,0|1,0,1]=4 199 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [1,1,0,0,0,0|1,0,1]=4 200 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])[O-] CHEBI:57703 [1,1,0,0,0,0|1,0,1]=4 201 B10R1.61 c1cncc(c1N)C(=O)O CHEBI:68577 [1,1,0,0,0,0|1,0,0]=3 202 B10R1.113 C[n+]1cccc(c1)C(=O)N CHEBI:16797 [1,1,0,0,0,0|2,0,0]=4 203 B10R1.113 C[n+]1cccc(c1)C(=O)O CHEBI:50521 [1,1,0,0,0,0|1,0,0]=3 204 B10R1.113 C[n+]1cccc(c1)C(=O)[O-] CHEBI:18123 [1,1,0,0,0,0|1,0,1]=4 205 B10R1.113 Cc1cccc(c1)C(=O)O CHEBI:10589 [1,1,0,0,0,0|0,0,0]=2 206 B10R1.113 Cc1cccc(c1)C(=O)[O-] CHEBI:28795 [1,1,0,0,0,0|0,0,1]=3 207 B10R1.113 Cc1cccc(c1)[N+](=O)[O-] CHEBI:39931 [1,1,0,0,0,0|1,0,1]=4 208 B10R1.113 c1c(cncc1N)C(=O)O CHEBI:68578 [1,1,0,0,0,0|1,0,0]=3 209 B10R1.113 c1cc(cc(c1)Cl)C(=O)O CHEBI:49410 [1,1,0,0,0,0|0,0,0]=2 210 B10R1.113 c1cc(cc(c1)Cl)C(=O)[O-] CHEBI:19984 [1,1,0,0,0,0|0,0,1]=3 211 B10R1.113 c1cc(cc(c1)F)C(=O)O CHEBI:20021 [1,1,0,0,0,0|0,0,0]=2 212 B10R1.113 c1cc(cc(c1)F)C(=O)[O-] CHEBI:28665 [1,1,0,0,0,0|0,0,1]=3 213 B10R1.113 c1cc(cc(c1)I)[N+](=O)[O-] CHEBI:67123 [1,1,0,0,0,0|1,0,1]=4 214 B10R1.113 c1cc(cc(c1)N)C(=O)N CHEBI:64042 [1,1,0,0,0,0|1,0,0]=3 215 B10R1.113 c1cc(cc(c1)N)C(=O)O CHEBI:42682 [1,1,0,0,0,0|0,0,0]=2 216 B10R1.113 c1cc(cc(c1)N)C(=O)[O-] CHEBI:30761 [1,1,0,0,0,0|0,0,1]=3 217 B10R1.113 c1cc(cc(c1)O)C(=O)O CHEBI:30764 [1,1,0,0,0,0|0,0,0]=2 218 B10R1.113 c1cc(cc(c1)O)C(=O)[O-] CHEBI:16193 [1,1,0,0,0,0|0,0,1]=3 219 B10R1.113 c1cc(cc(c1)O)[N+](=O)[O-] CHEBI:34346 [1,1,0,0,0,0|1,0,1]=4 220 B10R1.113 c1cc(cc(c1)[As](O)O)N CHEBI:50023 [1,1,0,0,0,0|1,0,1]=4 221 B10R1.1 CCOc1ccc(cc1)N CHEBI:85505 [1,1,0,0,0,0|2,0,0]=4 222 B10R1.1 COCc1ccc(cc1)O CHEBI:133885 [1,1,0,0,0,0|0,0,1]=3 223 B10R1.1 C\C=C\c1ccc(cc1)O CHEBI:73343 [1,1,0,0,0,0|1,0,0]=3 224 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,1,0,0,0,0|1,0,1]=4 225 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,1,0,0,0,0|2,0,0]=4 226 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,1,0,0,0,0|2,0,0]=4 227 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,1,0,0,0,0|2,0,0]=4 228 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,1,0,0,0,0|2,0,0]=4 229 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [1,1,0,0,0,0|1,0,0]=3 230 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [1,1,0,0,0,0|1,0,1]=4 231 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [1,1,0,0,0,0|1,0,0]=3 232 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [1,1,0,0,0,0|1,0,0]=3 233 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [1,1,0,0,0,0|2,0,0]=4 234 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,1,0,0,0,0|1,0,1]=4 235 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,1,0,0,0,0|2,0,0]=4 236 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,1,0,0,0,0|2,0,0]=4 237 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,1,0,0,0,0|1,0,1]=4 238 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,1,0,0,0,0|1,0,1]=4 239 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,1,0,0,0,0|1,0,1]=4 240 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,1,0,0,0,0|1,0,1]=4 241 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,1,0,0,0,0|1,0,1]=4 242 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,1,0,0,0,0|1,0,1]=4 243 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,1,0,0,0,1|1,0,0]=3 244 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [0,1,0,0,0,1|2,0,0]=4 245 B12R1.34 CN(C(=O)c1ccccc1)OC CHEBI:59742 [0,1,0,0,0,1|2,0,0]=4 246 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [0,1,0,0,0,1|0,0,0]=2 247 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,1,0,0,0,1|2,0,0]=4 248 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,1,0,0,0,1|2,0,0]=4 249 B12R1.49 COC(=O)Cc1ccc(cc1)O CHEBI:68078 [0,1,0,0,0,1|0,0,0]=2 250 B12R1.50 CCC(=O)Oc1cccc(c1)O CHEBI:65228 [0,1,0,0,0,1|1,0,0]=3 251 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,1,0,0,0,1|1,0,0]=3 252 B12R1.478 CCC(c1ccccc1)C(=O)O CHEBI:86545 [0,2,0,0,0,0|1,0,1]=4 253 B12R1.16 CCOC(=O)c1ccc(cc1)N CHEBI:116735 [0,2,0,0,0,0|0,0,0]=2 254 B12R1.16 CCOC(=O)c1ccc(cc1)O CHEBI:31575 [0,2,0,0,0,0|0,0,0]=2 255 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:131331 [0,2,0,0,0,0|0,0,0]=2 256 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:81494 [0,2,0,0,0,0|0,0,0]=2 257 B12R1.17 CCOC(=O)c1cccc(c1)[NH3+] CHEBI:131337 [0,2,0,0,0,0|0,0,0]=2 258 B12R1.30 CCCCC(=O)c1ccccc1 CHEBI:36812 [0,2,0,0,0,0|1,0,0]=3 259 B12R1.30 CCCNC(=O)c1ccccc1 CHEBI:84270 [0,2,0,0,0,0|1,0,0]=3 260 B12R1.30 c1cc(cnc1)C(=O)CCC=O CHEBI:66879 [0,2,0,0,0,0|2,0,0]=4 261 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,2,0,0,0,0|0,0,0]=2 262 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,2,0,0,0,0|1,0,1]=4 263 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,2,0,0,0,0|1,0,1]=4 264 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,2,0,0,0,0|1,0,1]=4 265 B12R1.308 c1ccc(c(c1)C(=O)CCN)N CHEBI:73472 [0,2,0,0,0,0|1,0,0]=3 266 B12R1.5 COc1ccc(cc1)C(=O)OC CHEBI:86903 [0,2,0,0,0,0|0,0,0]=2 267 B12R1.20 c1cc(ccc1C(=O)C(=O)O)O CHEBI:28719 [0,2,0,0,0,0|2,0,0]=4 268 B12R1.20 c1cc(ccc1C(=O)C(=O)[O-])O CHEBI:58586 [0,2,0,0,0,0|2,0,0]=4 269 B12R1.367 COC(=O)c1ccc(c(c1)O)O CHEBI:132366 [0,2,0,0,0,0|0,0,0]=2 270 B12R1.367 c1cc(c(cc1C(=O)CCl)O)O CHEBI:51844 [0,2,0,0,0,0|2,0,0]=4 271 B12R1.354 COC(=O)c1cc(ccc1Cl)Cl CHEBI:132299 [0,2,0,0,0,0|0,0,0]=2 272 B12R1.124 c1ccc(c(c1)C(=O)C(=O)O)N CHEBI:83716 [0,2,0,0,0,0|2,0,0]=4 273 B12R1.124 c1ccc(c(c1)C(=O)C(=O)[O-])N CHEBI:82904 [0,2,0,0,0,0|2,0,0]=4 274 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [1,0,0,1,0,0|0,0,2]=4 275 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [1,0,0,1,0,0|0,0,2]=4 276 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [1,0,0,1,0,0|0,0,2]=4 277 B10R2.7 c1ccc2=CCC=c2c1 CHEBI:33054 [1,0,0,1,0,0|1,0,1]=4 278 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,1,0,0|1,0,1]=4 279 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,1,0,0|1,0,1]=4 280 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|1,0,0]=3 281 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [1,0,0,1,0,0|2,0,0]=4 282 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [1,0,0,1,0,0|1,0,1]=4 283 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [1,0,0,1,0,0|2,0,0]=4 284 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,1,0,0|2,0,0]=4 285 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,1,0,0|1,0,0]=3 286 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,1,0,0|1,0,0]=3 287 B10R2.7 c1ccc2c(c1)c[nH]n2 CHEBI:36670 [1,0,0,1,0,0|2,0,0]=4 288 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|2,0,0]=4 289 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,1,0,0|2,0,0]=4 290 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,1,0,0|2,0,0]=4 291 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [1,0,0,1,0,0|2,0,0]=4 292 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,1,0,0|2,0,0]=4 293 B10R2.7 c1ccc2c(c1)con2 CHEBI:51555 [1,0,0,1,0,0|1,0,0]=3 294 B10R2.7 c1ccc2c[nH]cc2c1 CHEBI:33179 [1,0,0,1,0,0|1,0,1]=4 295 B10R2.7 c1ccc2cocc2c1 CHEBI:35261 [1,0,0,1,0,0|0,0,1]=3 296 B10R2.7 c1ccc2cscc2c1 CHEBI:36953 [1,0,0,1,0,0|0,1,1]=4 297 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,0,0,1,0,1|1,0,1]=4 298 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,0,0,1,0,1|1,0,0]=3 299 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,0,0,1,0,1|2,0,0]=4 300 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,0,0,1,0,1|2,0,0]=4 301 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,0,1|1,0,0]=3 302 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,0,1,0,1|1,0,1]=4 303 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,1,0,1|1,0,1]=4 304 B12R2.32 CSc1nc2ccccc2s1 CHEBI:1217 [0,0,0,1,0,1|0,2,0]=4 305 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [0,1,0,1,0,0|2,0,0]=4 306 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [0,1,0,1,0,0|0,0,0]=2 307 B12R2.1081 c1ccc2c(c1)c(=O)cco2 CHEBI:72013 [0,1,0,1,0,0|1,0,1]=4 308 B12R2.1081 c1ccc2c(c1)cc[nH]c2=O CHEBI:18350 [0,1,0,1,0,0|1,0,1]=4 309 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [0,1,0,1,0,0|0,0,1]=3 310 B12R2.1081 c1ccc2c(c1)cn[nH]c2=O CHEBI:34023 [0,1,0,1,0,0|1,0,1]=4 311 B12R2.2028 c1ccc2c(c1)C(=O)CC2=O CHEBI:78877 [0,1,0,1,0,0|1,0,1]=4 312 B12R2.2028 c1ccc2c(c1)C(=O)NC2=O CHEBI:38817 [0,1,0,1,0,0|1,0,1]=4 313 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [0,1,0,1,0,0|0,0,1]=3 314 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [0,1,0,1,0,0|1,0,0]=3 315 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [0,1,0,1,0,0|0,0,0]=2 316 B12R2.612 B1(c2ccc(cc2CO1)F)O CHEBI:77942 [0,1,0,1,0,0|1,0,1]=4 317 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [1,0,0,0,1,0|1,0,0]=3 318 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [1,0,0,0,1,0|1,0,0]=3 319 B8R1.7 CC(=O)n1ccnc1 CHEBI:16984 [1,0,0,0,1,0|2,0,0]=4 320 B8R1.7 c1c[nH]cc1C(=O)O CHEBI:68076 [1,0,0,0,1,0|1,0,0]=3 321 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [1,0,0,0,1,0|1,0,0]=3 322 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [1,0,0,0,1,0|1,0,1]=4 323 B8R1.7 c1cc(oc1)C(=O)O CHEBI:30845 [1,0,0,0,1,0|1,0,0]=3 324 B8R1.7 c1cc(oc1)C(=O)[O-] CHEBI:16739 [1,0,0,0,1,0|1,0,1]=4 325 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [1,0,0,0,1,0|1,0,0]=3 326 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [1,0,0,0,1,0|1,0,1]=4 327 B8R1.7 c1cocc1C(=O)O CHEBI:30846 [1,0,0,0,1,0|1,0,0]=3 328 B8R1.7 c1cocc1C(=O)[O-] CHEBI:30847 [1,0,0,0,1,0|1,0,1]=4