0 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.61 CC(C)c1ccccc1O CHEBI:38506 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.61 Cc1c(cccn1)C(=O)N CHEBI:68440 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [0,0,0,0,0,0|1,0,0]=1 4 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.61 Cc1ccccc1C(=O)[O-] CHEBI:28872 [0,0,0,0,0,0|1,0,1]=2 6 B10R1.61 Cc1ccccc1[N+](=O)[O-] CHEBI:33098 [0,0,0,0,0,0|2,0,1]=3 7 B10R1.61 c1cc(c(nc1)C(=O)O)O CHEBI:64342 [0,0,0,0,0,0|1,0,0]=1 8 B10R1.61 c1cc(c(nc1)N)C(=O)O CHEBI:68572 [0,0,0,0,0,0|2,0,0]=2 9 B10R1.61 c1ccc(c(c1)C(=O)Cl)Cl CHEBI:60719 [0,0,0,0,0,0|2,0,0]=2 10 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [0,0,0,0,0,0|1,0,0]=1 11 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [0,0,0,0,0,0|1,0,0]=1 12 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [0,0,0,0,0,0|1,0,0]=1 13 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [0,0,0,0,0,0|1,0,0]=1 14 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [0,0,0,0,0,0|1,0,0]=1 15 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [0,0,0,0,0,0|0,0,0]=0 16 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [0,0,0,0,0,0|0,1,0]=1 17 B10R1.61 c1ccc(c(c1)C(=O)[O-])Cl CHEBI:28303 [0,0,0,0,0,0|1,0,1]=2 18 B10R1.61 c1ccc(c(c1)C(=O)[O-])F CHEBI:27839 [0,0,0,0,0,0|1,0,1]=2 19 B10R1.61 c1ccc(c(c1)C(=O)[O-])I CHEBI:59122 [0,0,0,0,0,0|1,0,1]=2 20 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [0,0,0,0,0,0|1,0,1]=2 21 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [0,0,0,0,0,0|0,0,1]=1 22 B10R1.61 c1ccc(c(c1)C(=O)[O-])S CHEBI:59127 [0,0,0,0,0,0|0,1,1]=2 23 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [0,0,0,0,0,0|0,2,0]=2 24 B10R1.61 c1ccc(c(c1)N)[As](O)O CHEBI:50024 [0,0,0,0,0,0|2,0,1]=3 25 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [0,0,0,0,0,0|1,0,1]=2 26 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])[O-] CHEBI:57703 [0,0,0,0,0,0|1,0,2]=3 27 B10R1.61 c1cncc(c1N)C(=O)O CHEBI:68577 [0,0,0,0,0,0|2,0,0]=2 28 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [1,0,0,0,0,0|1,0,1]=3 29 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [1,0,0,0,0,0|0,0,2]=3 30 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [1,0,0,0,0,0|1,0,0]=2 31 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [1,0,0,0,0,0|1,0,0]=2 32 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [1,0,0,0,0,0|2,0,1]=4 33 B9R1.6 CC(c1ccccc1)N CHEBI:670 [1,0,0,0,0,0|2,0,1]=4 34 B9R1.6 CC(c1ccccc1)O CHEBI:669 [1,0,0,0,0,0|1,0,1]=3 35 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [1,0,0,0,0,0|3,0,0]=4 36 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [1,0,0,0,0,0|3,0,0]=4 37 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [1,0,0,0,0,0|2,0,1]=4 38 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [1,0,0,0,0,0|1,0,1]=3 39 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [1,0,0,0,0,0|2,0,1]=4 40 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [1,0,0,0,0,0|1,0,1]=3 41 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [1,0,0,0,0,0|2,0,1]=4 42 B9R1.6 c1cc(cnc1)C(=O)N CHEBI:17154 [1,0,0,0,0,0|2,0,0]=3 43 B9R1.6 c1cc(cnc1)C(=O)O CHEBI:15940 [1,0,0,0,0,0|1,0,0]=2 44 B9R1.6 c1cc(cnc1)C(=O)[O-] CHEBI:32544 [1,0,0,0,0,0|1,0,1]=3 45 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [1,0,0,0,0,0|2,0,0]=3 46 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [1,0,0,0,0,0|1,0,0]=2 47 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [1,0,0,0,0,0|0,0,0]=1 48 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:113455 [1,0,0,0,0,0|0,0,1]=2 49 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:16150 [1,0,0,0,0,0|0,0,1]=2 50 B9R1.6 c1ccc(cc1)S(=N)N CHEBI:37828 [1,0,0,0,0,0|3,0,0]=4 51 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [1,0,0,0,0,0|1,0,0]=2 52 B9R1.6 c1ccc(cc1)S(=O)[O-] CHEBI:38100 [1,0,0,0,0,0|1,0,1]=3 53 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [1,0,0,0,0,0|1,0,1]=3 54 B9R1.6 c1ccc(cc1)[N+](=O)[O-] CHEBI:27798 [1,0,0,0,0,0|1,0,1]=3 55 B9R1.6 c1ccnc(c1)C(=O)N CHEBI:8200 [1,0,0,0,0,0|2,0,0]=3 56 B9R1.6 c1ccnc(c1)C(=O)O CHEBI:28747 [1,0,0,0,0,0|1,0,0]=2 57 B9R1.6 c1ccnc(c1)C(=O)[O-] CHEBI:38184 [1,0,0,0,0,0|1,0,1]=3 58 B9R1.6 c1cnc(cn1)C(=O)N CHEBI:45285 [1,0,0,0,0,0|3,0,0]=4 59 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [1,0,0,0,0,0|2,0,0]=3 60 B9R1.6 c1cnc(cn1)C(=O)[O-] CHEBI:71266 [1,0,0,0,0,0|2,0,1]=4 61 B9R1.6 c1cnccc1C(=O)N CHEBI:6031 [1,0,0,0,0,0|2,0,0]=3 62 B9R1.6 c1cnccc1C(=O)O CHEBI:6032 [1,0,0,0,0,0|1,0,0]=2 63 B9R1.15 CCc1ccccc1C CHEBI:34276 [1,0,0,0,0,0|2,0,1]=4 64 B9R1.15 COc1ccccc1I CHEBI:16355 [1,0,0,0,0,0|3,0,0]=4 65 B9R1.15 COc1ccccc1O CHEBI:28591 [1,0,0,0,0,0|2,0,0]=3 66 B9R1.15 Cc1ccccc1C=O CHEBI:27434 [1,0,0,0,0,0|1,0,0]=2 67 B9R1.15 c1ccc(c(c1)C=N)O CHEBI:55426 [1,0,0,0,0,0|1,0,0]=2 68 B9R1.15 c1ccc(c(c1)C=O)O CHEBI:16008 [1,0,0,0,0,0|0,0,0]=1 69 B9R1.15 c1ccc(c(c1)CO)O CHEBI:16464 [1,0,0,0,0,0|0,0,1]=2 70 B11R1.53 CNc1ccccc1C(=O)O CHEBI:16394 [0,1,0,0,0,0|1,0,0]=2 71 B11R1.53 CNc1ccccc1C(=O)[O-] CHEBI:36557 [0,1,0,0,0,0|1,0,1]=3 72 B11R1.53 COc1ccccc1C(=O)O CHEBI:421840 [0,1,0,0,0,0|0,0,0]=1 73 B11R1.53 COc1ccccc1C(=O)[O-] CHEBI:59128 [0,1,0,0,0,0|0,0,1]=2 74 B11R1.53 COc1ccccc1[N+](=O)[O-] CHEBI:48722 [0,1,0,0,0,0|1,0,1]=3 75 B11R1.53 c1ccc(c(c1)C(=O)O)I=O CHEBI:52698 [0,1,0,0,0,0|0,0,1]=2 76 B11R1.53 c1ccc(c(c1)C(=O)O)NO CHEBI:25618 [0,1,0,0,0,0|0,0,0]=1 77 B11R1.53 c1ccc(c(c1)C(=O)[O-])[N+]#N CHEBI:64432 [0,1,0,0,0,0|1,0,1]=3 78 B11R1.53 c1ccc(c(c1)C=O)C(=O)O CHEBI:17605 [0,1,0,0,0,0|0,0,1]=2 79 B11R1.53 c1ccc(c(c1)C=O)C(=O)[O-] CHEBI:58203 [0,1,0,0,0,0|0,0,2]=3 80 B11R1.53 c1ccc(c(c1)C=O)[N+](=O)[O-] CHEBI:66927 [0,1,0,0,0,0|1,0,2]=4 81 B11R1.53 c1ccc(c(c1)[N+]#N)[N+](=O)[O-] CHEBI:64467 [0,1,0,0,0,0|2,0,1]=4 82 B11R1.87 c1ccc(c(c1)N)S(=O)(=O)O CHEBI:1015 [0,1,0,0,0,0|2,0,0]=3 83 B11R1.87 c1ccc(c(c1)N)S(=O)(=O)[O-] CHEBI:15942 [0,1,0,0,0,0|2,0,1]=4 84 B11R1.87 c1ccc(c(c1)O)S(=O)(=O)O CHEBI:71049 [0,1,0,0,0,0|1,0,0]=2 85 B11R1.156 Cc1cccc(c1C(=O)O)C CHEBI:64827 [0,1,0,0,0,0|1,0,0]=2 86 B11R1.156 Cc1cccc(c1C(=O)O)O CHEBI:17637 [0,1,0,0,0,0|0,0,0]=1 87 B11R1.156 Cc1cccc(c1C(=O)[O-])C CHEBI:64828 [0,1,0,0,0,0|1,0,1]=3 88 B11R1.156 Cc1cccc(c1C(=O)[O-])O CHEBI:36658 [0,1,0,0,0,0|0,0,1]=2 89 B11R1.156 c1cc(c(c(c1)Cl)C(=O)N)Cl CHEBI:28435 [0,1,0,0,0,0|2,0,0]=3 90 B11R1.156 c1cc(c(c(c1)Cl)C(=O)O)Cl CHEBI:48623 [0,1,0,0,0,0|1,0,0]=2 91 B11R1.156 c1cc(c(c(c1)Cl)C(=O)[O-])Cl CHEBI:48624 [0,1,0,0,0,0|1,0,1]=3 92 B11R1.156 c1cc(c(c(c1)O)C(=O)O)O CHEBI:68465 [0,1,0,0,0,0|0,0,0]=1 93 B11R1.156 c1cc(c(c(c1)O)C(=O)[O-])O CHEBI:131450 [0,1,0,0,0,0|0,0,1]=2 94 B11R1.159 C1=CC(=O)C(=N)C(=C1)C(=O)O CHEBI:15953 [0,1,0,0,0,0|1,0,0]=2 95 B11R1.159 C1=CC(=O)C(=N)C(=C1)C(=O)[O-] CHEBI:57583 [0,1,0,0,0,0|1,0,1]=3 96 B11R1.159 C1=CC(=O)C(C(=C1)C(=O)O)N CHEBI:61149 [0,1,0,0,0,0|1,0,1]=3 97 B11R1.159 C1=CC(=O)C(C(=C1)C(=O)[O-])N CHEBI:61150 [0,1,0,0,0,0|1,0,2]=4 98 B11R1.159 C1=CC(C(C(=C1)C(=O)O)N)O CHEBI:60841 [0,1,0,0,0,0|1,0,2]=4 99 B11R1.159 C1=CC(C(C(=C1)C(=O)O)O)O CHEBI:15941 [0,1,0,0,0,0|0,0,2]=3 100 B11R1.159 C1=CC(C(C(=C1)C(=O)[O-])O)O CHEBI:57576 [0,1,0,0,0,0|0,0,3]=4 101 B11R1.159 C1=C[C@@H]([C@@H](C(=C1)C(=O)O)N)O CHEBI:60840 [0,1,0,0,0,0|1,0,2]=4 102 B11R1.159 C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O CHEBI:60844 [0,1,0,0,0,0|1,0,2]=4 103 B11R1.159 C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O CHEBI:48968 [0,1,0,0,0,0|0,0,2]=3 104 B11R1.159 C1=C[C@@H]([C@H](C(=C1)C(=O)[O-])O)O CHEBI:58764 [0,1,0,0,0,0|0,0,3]=4 105 B11R1.159 C1=C[C@H]([C@@H](C(=C1)C(=O)O)N)O CHEBI:60843 [0,1,0,0,0,0|1,0,2]=4 106 B11R1.159 C1=C[C@H]([C@@H](C(=C1)C(=O)O)O)O CHEBI:48969 [0,1,0,0,0,0|0,0,2]=3 107 B11R1.159 C1=C[C@H]([C@H](C(=C1)C(=O)O)N)O CHEBI:60842 [0,1,0,0,0,0|1,0,2]=4 108 B11R1.159 CC(C)c1cccc(c1O)O CHEBI:28708 [0,1,0,0,0,0|2,0,1]=4 109 B11R1.159 Cc1cccc(c1C)C(=O)O CHEBI:64823 [0,1,0,0,0,0|1,0,0]=2 110 B11R1.159 Cc1cccc(c1C)C(=O)[O-] CHEBI:64824 [0,1,0,0,0,0|1,0,1]=3 111 B11R1.159 Cc1cccc(c1O)C(=O)O CHEBI:20141 [0,1,0,0,0,0|0,0,0]=1 112 B11R1.159 c1cc(c(c(c1)O)N)C(=O)O CHEBI:15793 [0,1,0,0,0,0|1,0,0]=2 113 B11R1.159 c1cc(c(c(c1)O)N)C(=O)[O-] CHEBI:36559 [0,1,0,0,0,0|1,0,1]=3 114 B11R1.159 c1cc(c(c(c1)O)O)C(=O)O CHEBI:18026 [0,1,0,0,0,0|0,0,0]=1 115 B11R1.159 c1cc(c(c(c1)O)O)C(=O)[O-] CHEBI:36654 [0,1,0,0,0,0|0,0,1]=2 116 B11R1.166 CC(=O)c1ccc(cc1O)O CHEBI:18414 [0,1,0,0,0,0|1,0,0]=2 117 B11R1.166 Cc1cc(ccc1C(=O)C)O CHEBI:87314 [0,1,0,0,0,0|2,0,0]=3 118 B11R1.166 Cc1cc(ccc1[N+](=O)[O-])O CHEBI:38683 [0,1,0,0,0,0|2,0,1]=4 119 B11R1.166 Cc1ccc(c(c1)C)C(=O)O CHEBI:64811 [0,1,0,0,0,0|1,0,0]=2 120 B11R1.166 Cc1ccc(c(c1)C)C(=O)[O-] CHEBI:64812 [0,1,0,0,0,0|1,0,1]=3 121 B11R1.166 Cc1ccc(c(c1)O)C(=O)O CHEBI:20450 [0,1,0,0,0,0|0,0,0]=1 122 B11R1.166 Cc1ccc(c(c1)O)C(C)C CHEBI:27607 [0,1,0,0,0,0|2,0,1]=4 123 B11R1.166 c1c(c(=O)[nH]c(=O)[nH]1)C(=O)O CHEBI:17477 [0,1,0,0,0,0|2,0,1]=4 124 B11R1.166 c1c(c(nc(=O)[nH]1)N)C(=O)O CHEBI:76793 [0,1,0,0,0,0|3,0,0]=4 125 B11R1.166 c1cc(c(cc1Cl)Cl)C(=O)O CHEBI:30748 [0,1,0,0,0,0|1,0,0]=2 126 B11R1.166 c1cc(c(cc1Cl)Cl)C(=O)[O-] CHEBI:28995 [0,1,0,0,0,0|1,0,1]=3 127 B11R1.166 c1cc(c(cc1N)Cl)C(=O)O CHEBI:59472 [0,1,0,0,0,0|1,0,0]=2 128 B11R1.166 c1cc(c(cc1N)O)C(=O)O CHEBI:27565 [0,1,0,0,0,0|0,0,0]=1 129 B11R1.166 c1cc(nc(c1C(=O)O)O)O CHEBI:49087 [0,1,0,0,0,0|1,0,0]=2 130 B11R1.166 c1cc(nc(c1C(=O)[O-])O)O CHEBI:58780 [0,1,0,0,0,0|1,0,1]=3 131 B11R1.167 Cc1ccc(c(c1)C(=O)O)C CHEBI:64825 [0,1,0,0,0,0|1,0,0]=2 132 B11R1.167 Cc1ccc(c(c1)C(=O)[O-])C CHEBI:64826 [0,1,0,0,0,0|1,0,1]=3 133 B11R1.167 Cc1ccc(c(c1)[N+](=O)[O-])N CHEBI:66920 [0,1,0,0,0,0|2,0,1]=4 134 B11R1.167 Cn1ccc(=O)c(c1)C(=O)N CHEBI:27838 [0,1,0,0,0,0|2,0,1]=4 135 B11R1.167 c1cc(c(cc1Cl)C(=O)O)Cl CHEBI:132298 [0,1,0,0,0,0|1,0,0]=2 136 B11R1.167 c1cc(c(cc1Cl)C(=O)O)O CHEBI:420128 [0,1,0,0,0,0|0,0,0]=1 137 B11R1.167 c1cc(c(cc1Cl)C(=O)[O-])O CHEBI:59131 [0,1,0,0,0,0|0,0,1]=2 138 B11R1.167 c1cc(c(cc1F)C(=O)O)N CHEBI:78042 [0,1,0,0,0,0|1,0,0]=2 139 B11R1.167 c1cc(c(cc1N)C(=O)O)O CHEBI:6775 [0,1,0,0,0,0|0,0,0]=1 140 B11R1.167 c1cc(c(cc1N)C(=O)[O-])O CHEBI:20551 [0,1,0,0,0,0|0,0,1]=2 141 B11R1.167 c1cc(c(cc1N)[N+](=O)[O-])F CHEBI:48642 [0,1,0,0,0,0|2,0,1]=4 142 B11R1.167 c1cc(c(cc1N)[N+](=O)[O-])N CHEBI:76394 [0,1,0,0,0,0|2,0,1]=4 143 B11R1.167 c1cc(c(cc1O)C(=O)O)O CHEBI:17189 [0,1,0,0,0,0|0,0,0]=1 144 B11R1.167 c1cc(c(cc1O)C(=O)[O-])O CHEBI:58044 [0,1,0,0,0,0|0,0,1]=2 145 B11R1.167 c1cc(nc(c1Cl)C(=O)O)Cl CHEBI:62961 [0,1,0,0,0,0|2,0,0]=3 146 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [0,1,0,0,0,0|2,0,1]=4 147 B11R1.222 COC(=O)c1ccccc1N CHEBI:73244 [0,1,0,0,0,0|1,0,0]=2 148 B11R1.222 COC(=O)c1ccccc1O CHEBI:31832 [0,1,0,0,0,0|0,0,0]=1 149 B11R1.222 c1ccc(c(c1)C(=O)NO)O CHEBI:45615 [0,1,0,0,0,0|0,0,0]=1 150 B11R1.520 C1=CC(C(C=C1)(C(=O)O)O)O CHEBI:36104 [0,1,0,0,0,0|0,0,2]=3 151 B11R1.520 C1=CC(C(C=C1)(C(=O)[O-])O)O CHEBI:17708 [0,1,0,0,0,0|0,0,3]=4 152 B11R1.520 C1=C[C@@H]([C@](C=C1)(C(=O)O)O)O CHEBI:37888 [0,1,0,0,0,0|0,0,2]=3 153 B11R1.520 C1=C[C@@H]([C@](C=C1)(C(=O)[O-])O)O CHEBI:60129 [0,1,0,0,0,0|0,0,3]=4 154 B11R1.520 C1=C[C@H]([C@@](C=C1)(C(=O)O)O)O CHEBI:37889 [0,1,0,0,0,0|0,0,2]=3 155 B11R1.520 C1=C[C@H]([C@@](C=C1)(C(=O)[O-])O)O CHEBI:60131 [0,1,0,0,0,0|0,0,3]=4 156 B11R2.1 B1(c2ccccc2CO1)O CHEBI:78238 [0,0,0,1,0,0|2,0,1]=4 157 B11R2.1 C=C1C=Nc2c1cccc2 CHEBI:63905 [0,0,0,1,0,0|3,0,0]=4 158 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [0,0,0,1,0,0|3,0,0]=4 159 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [0,0,0,1,0,0|2,0,0]=3 160 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [0,0,0,1,0,0|2,0,0]=3 161 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [0,0,0,1,0,0|2,0,0]=3 162 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [0,0,0,1,0,0|2,0,1]=4 163 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [0,0,0,1,0,0|2,0,0]=3 164 B11R2.1 c1ccc2c(c1)COC2=O CHEBI:38085 [0,0,0,1,0,0|1,0,0]=2 165 B11R2.1 c1ccc2c(c1)c(=O)[nH]s2 CHEBI:167099 [0,0,0,1,0,0|1,1,0]=3 166 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [0,0,0,1,0,0|3,0,0]=4 167 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [0,0,0,1,0,0|2,0,0]=3 168 B9R1.41 CC(=O)c1cccn1C CHEBI:59982 [0,0,0,0,1,0|3,0,0]=4 169 B9R1.41 Cc1c(c[nH]n1)C(=O)O CHEBI:74742 [0,0,0,0,1,0|3,0,0]=4 170 B9R1.41 Cc1c(nc[nH]1)C(=O)O CHEBI:74747 [0,0,0,0,1,0|3,0,0]=4 171 B9R1.41 Cc1c[nH]nc1C(=O)O CHEBI:74740 [0,0,0,0,1,0|3,0,0]=4 172 B9R1.41 Cn1c(ccn1)C(=O)O CHEBI:74737 [0,0,0,0,1,0|3,0,0]=4 173 B9R1.41 Cn1ccnc1C(=O)O CHEBI:74743 [0,0,0,0,1,0|3,0,0]=4 174 B9R1.41 c1[nH]c(c(n1)C(=O)N)O CHEBI:88290 [0,0,0,0,1,0|3,0,0]=4 175 B9R1.41 c1[nH]c(c(n1)C(=O)O)N CHEBI:28280 [0,0,0,0,1,0|3,0,0]=4 176 B11R1.86 CC(C)Oc1ccccc1O CHEBI:38547 [0,0,0,0,0,1|2,0,1]=4 177 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [0,0,0,0,0,1|0,0,0]=1 178 B11R1.86 c1ccc(c(c1)CC(=O)[O-])O CHEBI:62423 [0,0,0,0,0,1|0,0,1]=2 179 B8R0.7 C=C\C=C\C=C/C(=O)O CHEBI:50487 [1,0,1,0,0,0|0,0,0]=2 180 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50483 [1,0,1,0,0,0|0,0,0]=2 181 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50484 [1,0,1,0,0,0|0,0,0]=2 182 B8R0.8 C\C=C/C=C(/C(=O)O)\O CHEBI:63735 [1,0,1,0,0,0|0,0,1]=3 183 B8R0.8 C\C=C/C=C(/C(=O)[O-])\O CHEBI:63693 [1,0,1,0,0,0|0,0,2]=4 184 B8R1.2 C=Cc1ccccc1 CHEBI:27452 [2,0,0,0,0,0|1,0,0]=3 185 B8R1.2 CCc1ccccc1 CHEBI:16101 [2,0,0,0,0,0|1,0,1]=4 186 B8R1.2 CNc1ccccc1 CHEBI:15733 [2,0,0,0,0,0|2,0,0]=4 187 B8R1.2 COc1ccccc1 CHEBI:16579 [2,0,0,0,0,0|2,0,0]=4 188 B8R1.2 [C-]#[N+]c1ccccc1 CHEBI:29367 [2,0,0,0,0,0|2,0,0]=4 189 B8R1.2 c1cc(cnc1)C=O CHEBI:28345 [2,0,0,0,0,0|1,0,0]=3 190 B8R1.2 c1ccc(cc1)C#N CHEBI:27991 [2,0,0,0,0,0|1,0,1]=4 191 B8R1.2 c1ccc(cc1)C=O CHEBI:17169 [2,0,0,0,0,0|0,0,0]=2 192 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [2,0,0,0,0,0|1,0,1]=4 193 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [2,0,0,0,0,0|1,0,1]=4 194 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [2,0,0,0,0,0|1,0,1]=4 195 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [2,0,0,0,0,0|0,0,1]=3 196 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [2,0,0,0,0,0|1,0,1]=4 197 B8R1.2 c1ccc(cc1)N=O CHEBI:27986 [2,0,0,0,0,0|1,0,0]=3 198 B8R1.2 c1ccc(cc1)NN CHEBI:27924 [2,0,0,0,0,0|2,0,0]=4 199 B8R1.2 c1ccc(cc1)NO CHEBI:28902 [2,0,0,0,0,0|1,0,0]=3 200 B8R1.2 c1ccc(cc1)SO CHEBI:37866 [2,0,0,0,0,0|1,0,0]=3 201 B8R1.2 c1ccc(cc1)[As]=O CHEBI:75253 [2,0,0,0,0,0|1,0,0]=3 202 B8R1.2 c1ccc(cc1)[Mg]Br CHEBI:51238 [2,0,0,0,0,0|2,0,0]=4 203 B8R1.2 c1ccc(cc1)[Mg]Cl CHEBI:51490 [2,0,0,0,0,0|2,0,0]=4 204 B8R1.2 c1ccc(cc1)[N+]#N CHEBI:64466 [2,0,0,0,0,0|2,0,0]=4 205 B8R1.2 c1ccnc(c1)C=O CHEBI:73012 [2,0,0,0,0,0|1,0,0]=3 206 B8R1.5 C1=CC(=N)C(=O)C=C1 CHEBI:55409 [2,0,0,0,0,0|1,0,0]=3 207 B8R1.5 C1=CC(=O)C(=O)C=C1 CHEBI:17253 [2,0,0,0,0,0|0,0,1]=3 208 B8R1.5 C1=CC(C(C=C1)O)O CHEBI:18887 [2,0,0,0,0,0|0,0,2]=4 209 B8R1.5 C1=C[C@@H]([C@H](C=C1)O)O CHEBI:12855 [2,0,0,0,0,0|0,0,2]=4 210 B8R1.5 C1=C[C@H]([C@@H](C=C1)O)O CHEBI:10702 [2,0,0,0,0,0|0,0,2]=4 211 B8R1.5 C1=C[C@H]([C@H](C=C1)O)O CHEBI:16190 [2,0,0,0,0,0|0,0,2]=4 212 B8R1.5 C=C1C=CC=CC1=N CHEBI:52415 [2,0,0,0,0,0|1,0,0]=3 213 B8R1.5 C=C1C=CC=CC1=O CHEBI:52409 [2,0,0,0,0,0|0,0,1]=3 214 B8R1.5 C=c1ccccc1=C CHEBI:52411 [2,0,0,0,0,0|1,0,0]=3 215 B8R1.5 Cc1ccccc1C CHEBI:28063 [2,0,0,0,0,0|1,0,1]=4 216 B8R1.5 Cc1ccccc1I CHEBI:39813 [2,0,0,0,0,0|1,0,1]=4 217 B8R1.5 Cc1ccccc1N CHEBI:66892 [2,0,0,0,0,0|1,0,1]=4 218 B8R1.5 Cc1ccccc1O CHEBI:28054 [2,0,0,0,0,0|0,0,1]=3 219 B8R1.5 c1c[nH]cc(c1=O)O CHEBI:28630 [2,0,0,0,0,0|1,0,0]=3 220 B8R1.5 c1cc(c(nc1)O)O CHEBI:131454 [2,0,0,0,0,0|1,0,0]=3 221 B8R1.5 c1ccc(c(c1)Br)Br CHEBI:37152 [2,0,0,0,0,0|2,0,0]=4 222 B8R1.5 c1ccc(c(c1)Cl)Cl CHEBI:35290 [2,0,0,0,0,0|2,0,0]=4 223 B8R1.5 c1ccc(c(c1)F)F CHEBI:38583 [2,0,0,0,0,0|2,0,0]=4 224 B8R1.5 c1ccc(c(c1)N)F CHEBI:27526 [2,0,0,0,0,0|2,0,0]=4 225 B8R1.5 c1ccc(c(c1)N)N CHEBI:34043 [2,0,0,0,0,0|2,0,0]=4 226 B8R1.5 c1ccc(c(c1)N)O CHEBI:18112 [2,0,0,0,0,0|1,0,0]=3 227 B8R1.5 c1ccc(c(c1)N)S CHEBI:91019 [2,0,0,0,0,0|1,1,0]=4 228 B8R1.5 c1ccc(c(c1)O)Cl CHEBI:47083 [2,0,0,0,0,0|1,0,0]=3 229 B8R1.5 c1ccc(c(c1)O)I CHEBI:16706 [2,0,0,0,0,0|1,0,0]=3 230 B8R1.5 c1ccc(c(c1)O)O CHEBI:18135 [2,0,0,0,0,0|0,0,0]=2 231 B8R1.5 c1ccc(c(c1)O)[O-] CHEBI:50524 [2,0,0,0,0,0|0,0,1]=3 232 B8R1.5 c1ccc(c(c1)[O-])[O-] CHEBI:32402 [2,0,0,0,0,0|0,0,2]=4 233 B8R1.5 c1ccn(c(=S)c1)O CHEBI:36578 [2,0,0,0,0,0|1,1,0]=4 234 B8R1.5 c1cncc(c1O)O CHEBI:29053 [2,0,0,0,0,0|1,0,0]=3 235 B8R1.5 c1cocc(c1=O)Br CHEBI:52506 [2,0,0,0,0,0|2,0,0]=4 236 B10R0.96 C(=C/C(=O)O)/C(=C/C(=O)O)/Cl CHEBI:38435 [0,1,1,0,0,0|2,0,0]=4 237 B10R0.96 C(=C/C(=O)O)/C(=C\C(=O)O)/Cl CHEBI:1472 [0,1,1,0,0,0|2,0,0]=4 238 B10R0.96 C(=C/C(=O)O)/C(=C\C(=O)O)/O CHEBI:17419 [0,1,1,0,0,0|1,0,0]=3 239 B10R0.96 C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O CHEBI:58139 [0,1,1,0,0,0|1,0,1]=4 240 B10R0.96 C(=C\C(=O)O)/C(=C/C(=O)O)/Cl CHEBI:38428 [0,1,1,0,0,0|2,0,0]=4 241 B10R0.96 C(=C\C(=O)O)/C(=C/C(=O)O)/Cl CHEBI:38433 [0,1,1,0,0,0|2,0,0]=4 242 B10R0.96 C(=C\C(=O)O)/C(=C\C(=O)O)/Cl CHEBI:38432 [0,1,1,0,0,0|2,0,0]=4 243 B10R0.96 C\C(=C\C(=O)O)\C=C/C(=O)O CHEBI:28958 [0,1,1,0,0,0|2,0,0]=4 244 B10R1.13 B(c1ccc(cc1)F)(O)O CHEBI:48661 [1,1,0,0,0,0|1,0,1]=4 245 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [1,1,0,0,0,0|1,0,0]=3 246 B10R1.13 CC(c1ccc(cc1)O)O CHEBI:31042 [1,1,0,0,0,0|1,0,1]=4 247 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [1,1,0,0,0,0|2,0,0]=4 248 B10R1.13 Cc1ccc(cc1)C(=O)O CHEBI:36635 [1,1,0,0,0,0|0,0,0]=2 249 B10R1.13 Cc1ccc(cc1)C(=O)[O-] CHEBI:28856 [1,1,0,0,0,0|0,0,1]=3 250 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] CHEBI:35227 [1,1,0,0,0,0|1,0,1]=4 251 B10R1.13 c1cc(ccc1C(=O)Cl)Cl CHEBI:60716 [1,1,0,0,0,0|1,0,0]=3 252 B10R1.13 c1cc(ccc1C(=O)O)Br CHEBI:60698 [1,1,0,0,0,0|0,0,0]=2 253 B10R1.13 c1cc(ccc1C(=O)O)Cl CHEBI:30747 [1,1,0,0,0,0|0,0,0]=2 254 B10R1.13 c1cc(ccc1C(=O)O)F CHEBI:20364 [1,1,0,0,0,0|0,0,0]=2 255 B10R1.13 c1cc(ccc1C(=O)O)N CHEBI:30753 [1,1,0,0,0,0|0,0,0]=2 256 B10R1.13 c1cc(ccc1C(=O)O)O CHEBI:30763 [1,1,0,0,0,0|0,0,0]=2 257 B10R1.13 c1cc(ccc1C(=O)O)[Hg] CHEBI:28886 [1,1,0,0,0,0|0,0,0]=2 258 B10R1.13 c1cc(ccc1C(=O)[O-])Cl CHEBI:17861 [1,1,0,0,0,0|0,0,1]=3 259 B10R1.13 c1cc(ccc1C(=O)[O-])F CHEBI:27893 [1,1,0,0,0,0|0,0,1]=3 260 B10R1.13 c1cc(ccc1C(=O)[O-])N CHEBI:17836 [1,1,0,0,0,0|0,0,1]=3 261 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:113449 [1,1,0,0,0,0|0,0,1]=3 262 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:17879 [1,1,0,0,0,0|0,0,1]=3 263 B10R1.13 c1cc(ccc1C(=O)[O-])[Hg] CHEBI:20435 [1,1,0,0,0,0|0,0,1]=3 264 B10R1.13 c1cc(ccc1N)[As](O)O CHEBI:50022 [1,1,0,0,0,0|1,0,1]=4 265 B10R1.13 c1cc(ccc1N)[N+](=O)[O-] CHEBI:17064 [1,1,0,0,0,0|1,0,1]=4 266 B10R1.13 c1cc(ccc1[N+](=O)[O-])O CHEBI:16836 [1,1,0,0,0,0|1,0,1]=4 267 B10R1.13 c1cc(ccc1[N+](=O)[O-])[O-] CHEBI:57917 [1,1,0,0,0,0|1,0,1]=4 268 B10R1.13 c1cc(ncc1C(=O)N)N CHEBI:74514 [1,1,0,0,0,0|2,0,0]=4 269 B10R1.13 c1cc(ncc1C(=O)O)N CHEBI:68583 [1,1,0,0,0,0|1,0,0]=3 270 B10R1.13 c1cc(ncc1C(=O)O)O CHEBI:16168 [1,1,0,0,0,0|1,0,0]=3 271 B10R1.13 c1cc(ncc1C(=O)[O-])O CHEBI:57664 [1,1,0,0,0,0|1,0,1]=4 272 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,1,0,0,0,0|1,0,0]=3 273 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [1,1,0,0,0,0|2,0,0]=4 274 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [1,1,0,0,0,0|0,0,0]=2 275 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [1,1,0,0,0,0|1,0,0]=3 276 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [1,1,0,0,0,0|1,0,0]=3 277 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,1,0,0,0,0|0,0,0]=2 278 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [1,1,0,0,0,0|1,0,0]=3 279 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [1,1,0,0,0,0|1,0,1]=4 280 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,1,0,0,0,0|1,0,1]=4 281 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [1,1,0,0,0,0|1,0,1]=4 282 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [1,1,0,0,0,0|1,0,1]=4 283 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [1,1,0,0,0,0|1,0,1]=4 284 B10R1.15 c1ccc(cc1)\C(=N\O)\N CHEBI:83354 [1,1,0,0,0,0|1,0,0]=3 285 B10R1.15 c1cnccc1C(=O)NN CHEBI:6030 [1,1,0,0,0,0|2,0,0]=4 286 B10R1.28 CC(C)(c1ccccc1)O CHEBI:131607 [1,1,0,0,0,0|1,0,1]=4 287 B10R1.28 CN(=O)(C)c1ccccc1 CHEBI:17735 [1,1,0,0,0,0|2,0,0]=4 288 B10R1.28 c1ccc(cc1)S(=O)(=O)O CHEBI:64455 [1,1,0,0,0,0|1,0,0]=3 289 B10R1.28 c1ccc(cc1)S(=O)(=O)[O-] CHEBI:64457 [1,1,0,0,0,0|1,0,1]=4 290 B10R1.28 c1ccc(cc1)[As](=O)(O)O CHEBI:29851 [1,1,0,0,0,0|1,0,0]=3 291 B10R1.28 c1ccc(cc1)[As](=O)(O)[O-] CHEBI:64449 [1,1,0,0,0,0|1,0,0]=3 292 B10R1.113 C[n+]1cccc(c1)C(=O)N CHEBI:16797 [1,1,0,0,0,0|2,0,0]=4 293 B10R1.113 C[n+]1cccc(c1)C(=O)O CHEBI:50521 [1,1,0,0,0,0|1,0,0]=3 294 B10R1.113 C[n+]1cccc(c1)C(=O)[O-] CHEBI:18123 [1,1,0,0,0,0|1,0,1]=4 295 B10R1.113 Cc1cccc(c1)C(=O)O CHEBI:10589 [1,1,0,0,0,0|0,0,0]=2 296 B10R1.113 Cc1cccc(c1)C(=O)[O-] CHEBI:28795 [1,1,0,0,0,0|0,0,1]=3 297 B10R1.113 Cc1cccc(c1)[N+](=O)[O-] CHEBI:39931 [1,1,0,0,0,0|1,0,1]=4 298 B10R1.113 c1c(cncc1N)C(=O)O CHEBI:68578 [1,1,0,0,0,0|1,0,0]=3 299 B10R1.113 c1cc(cc(c1)Cl)C(=O)O CHEBI:49410 [1,1,0,0,0,0|0,0,0]=2 300 B10R1.113 c1cc(cc(c1)Cl)C(=O)[O-] CHEBI:19984 [1,1,0,0,0,0|0,0,1]=3 301 B10R1.113 c1cc(cc(c1)F)C(=O)O CHEBI:20021 [1,1,0,0,0,0|0,0,0]=2 302 B10R1.113 c1cc(cc(c1)F)C(=O)[O-] CHEBI:28665 [1,1,0,0,0,0|0,0,1]=3 303 B10R1.113 c1cc(cc(c1)I)[N+](=O)[O-] CHEBI:67123 [1,1,0,0,0,0|1,0,1]=4 304 B10R1.113 c1cc(cc(c1)N)C(=O)N CHEBI:64042 [1,1,0,0,0,0|1,0,0]=3 305 B10R1.113 c1cc(cc(c1)N)C(=O)O CHEBI:42682 [1,1,0,0,0,0|0,0,0]=2 306 B10R1.113 c1cc(cc(c1)N)C(=O)[O-] CHEBI:30761 [1,1,0,0,0,0|0,0,1]=3 307 B10R1.113 c1cc(cc(c1)O)C(=O)O CHEBI:30764 [1,1,0,0,0,0|0,0,0]=2 308 B10R1.113 c1cc(cc(c1)O)C(=O)[O-] CHEBI:16193 [1,1,0,0,0,0|0,0,1]=3 309 B10R1.113 c1cc(cc(c1)O)[N+](=O)[O-] CHEBI:34346 [1,1,0,0,0,0|1,0,1]=4 310 B10R1.113 c1cc(cc(c1)[As](O)O)N CHEBI:50023 [1,1,0,0,0,0|1,0,1]=4 311 B10R1.2 CCc1cccc(c1O)O CHEBI:16572 [1,1,0,0,0,0|1,0,1]=4 312 B10R1.2 COc1cccc(c1O)I CHEBI:31084 [1,1,0,0,0,0|2,0,0]=4 313 B10R1.2 Cc1cccc(c1O)C=O CHEBI:20110 [1,1,0,0,0,0|0,0,0]=2 314 B10R1.2 c1cc(c(c(c1)F)F)CO CHEBI:41883 [1,1,0,0,0,0|1,0,1]=4 315 B10R1.2 c1cc(c(c(c1)O)O)C=O CHEBI:50197 [1,1,0,0,0,0|0,0,0]=2 316 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,1,0,0,0,0|1,0,0]=3 317 B10R1.4 C[n+]1ccccc1\C=N\O CHEBI:32038 [1,1,0,0,0,0|2,0,0]=4 318 B10R1.4 C[n+]1ccccc1\C=N\O CHEBI:50240 [1,1,0,0,0,0|2,0,0]=4 319 B10R1.4 C[n+]1ccccc1\C=N\O CHEBI:8354 [1,1,0,0,0,0|2,0,0]=4 320 B10R1.4 C[n+]1ccccc1\C=N\O CHEBI:8355 [1,1,0,0,0,0|2,0,0]=4 321 B10R1.4 Cc1ccccc1N=C=O CHEBI:60099 [1,1,0,0,0,0|1,0,1]=4 322 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [1,1,0,0,0,0|0,0,1]=3 323 B10R1.20 COc1ccccc1OC CHEBI:59114 [1,1,0,0,0,0|2,0,0]=4 324 B10R1.20 c1ccc(c(c1)C=O)C=O CHEBI:70851 [1,1,0,0,0,0|0,0,1]=3 325 B10R1.25 c1cc(c(cc1Cl)Cl)CO CHEBI:48220 [1,1,0,0,0,0|1,0,1]=4 326 B10R1.25 c1cc(c(cc1O)O)C=O CHEBI:50198 [1,1,0,0,0,0|0,0,0]=2 327 B10R1.30 c1cc(c(cc1N)C=O)O CHEBI:20550 [1,1,0,0,0,0|0,0,0]=2 328 B10R1.30 c1cc(c(cc1O)C=O)O CHEBI:28508 [1,1,0,0,0,0|0,0,0]=2 329 B10R1.245 c1cc(c(c(c1)O)C=O)O CHEBI:50206 [1,1,0,0,0,0|0,0,0]=2 330 B12R1.124 c1ccc(c(c1)C(=O)C(=O)O)N CHEBI:83716 [0,1,0,0,0,1|1,0,0]=3 331 B12R1.124 c1ccc(c(c1)C(=O)C(=O)[O-])N CHEBI:82904 [0,1,0,0,0,1|1,0,1]=4 332 B12R1.127 c1cc(c(cc1O)CC(=O)O)O CHEBI:44747 [0,1,0,0,0,1|0,0,0]=2 333 B12R1.127 c1cc(c(cc1O)CC(=O)[O-])O CHEBI:16169 [0,1,0,0,0,1|0,0,1]=3 334 B12R1.151 Cc1ccccc1OS(=O)(=O)O CHEBI:133089 [0,1,0,0,0,1|2,0,0]=4 335 B12R1.151 c1ccc(c(c1)N)OS(=O)(=O)O CHEBI:133186 [0,1,0,0,0,1|2,0,0]=4 336 B12R1.151 c1ccc(c(c1)O)OS(=O)(=O)O CHEBI:68505 [0,1,0,0,0,1|1,0,0]=3 337 B12R1.151 c1ccc(c(c1)O)OS(=O)(=O)[O-] CHEBI:133072 [0,1,0,0,0,1|1,0,1]=4 338 B12R1.1009 c1cc(c(c(c1)O)CC(=O)O)O CHEBI:952 [0,1,0,0,0,1|0,0,0]=2 339 B12R1.1009 c1cc(c(c(c1)O)CC(=O)[O-])O CHEBI:28440 [0,1,0,0,0,1|0,0,1]=3 340 B12R1.76 c1ccc(c(c1)[N+]#N)[As](=O)(O)[O-] CHEBI:64447 [0,2,0,0,0,0|2,0,0]=4 341 B12R1.261 c1cc(c(nc1)C(=O)O)C(=O)O CHEBI:16675 [0,2,0,0,0,0|1,0,0]=3 342 B12R1.261 c1cc(c(nc1)C(=O)O)C(=O)[O-] CHEBI:46833 [0,2,0,0,0,0|1,0,1]=4 343 B12R1.261 c1cc(c(nc1)C(=O)[O-])C(=O)O CHEBI:46832 [0,2,0,0,0,0|1,0,1]=4 344 B12R1.261 c1ccc(c(c1)C(=O)N)C(=O)N CHEBI:38799 [0,2,0,0,0,0|1,0,1]=4 345 B12R1.261 c1ccc(c(c1)C(=O)N)C(=O)O CHEBI:50736 [0,2,0,0,0,0|0,0,1]=3 346 B12R1.261 c1ccc(c(c1)C(=O)O)C(=O)O CHEBI:29069 [0,2,0,0,0,0|0,0,0]=2 347 B12R1.261 c1ccc(c(c1)C(=O)O)C(=O)[O-] CHEBI:30800 [0,2,0,0,0,0|0,0,1]=3 348 B12R1.261 c1ccc(c(c1)C(=O)O)I(=O)=O CHEBI:52700 [0,2,0,0,0,0|0,0,1]=3 349 B12R1.261 c1ccc(c(c1)C(=O)O)[N+](=O)[O-] CHEBI:25620 [0,2,0,0,0,0|0,0,1]=3 350 B12R1.261 c1ccc(c(c1)C(=O)[O-])C(=O)[O-] CHEBI:17563 [0,2,0,0,0,0|0,0,2]=4 351 B12R1.261 c1ccc(c(c1)C(=O)[O-])[N+](=O)[O-] CHEBI:25619 [0,2,0,0,0,0|0,0,2]=4 352 B12R1.261 c1cncc(c1C(=O)O)C(=O)O CHEBI:46860 [0,2,0,0,0,0|1,0,0]=3 353 B12R1.261 c1cncc(c1C(=O)O)C(=O)[O-] CHEBI:46863 [0,2,0,0,0,0|1,0,1]=4 354 B12R1.261 c1cncc(c1C(=O)[O-])C(=O)O CHEBI:46864 [0,2,0,0,0,0|1,0,1]=4 355 B12R1.283 c1ccc(c(c1)C(=O)O)NC=O CHEBI:36575 [0,2,0,0,0,0|0,0,1]=3 356 B12R1.283 c1ccc(c(c1)C(=O)[O-])NC=O CHEBI:18410 [0,2,0,0,0,0|0,0,2]=4 357 B12R1.126 c1cc(c(cc1O)O)S(=O)(=O)O CHEBI:71158 [0,2,0,0,0,0|1,0,0]=3 358 B12R1.128 c1cc(c(cc1O)S(=O)(=O)O)O CHEBI:71157 [0,2,0,0,0,0|1,0,0]=3 359 B12R1.228 c1cc(c(c(c1)S(=O)(=O)O)O)O CHEBI:27802 [0,2,0,0,0,0|1,0,0]=3 360 B12R1.228 c1cc(c(c(c1)S(=O)(=O)[O-])O)O CHEBI:33565 [0,2,0,0,0,0|1,0,1]=4 361 B12R1.1010 c1cc(c(c(c1)O)S(=O)(=O)O)O CHEBI:71159 [0,2,0,0,0,0|1,0,0]=3 362 B12R1.894 Cc1ccc(c(c1C(=O)O)O)C CHEBI:70733 [0,2,0,0,0,0|0,0,0]=2 363 B12R1.1000 CC(=O)c1c(cc(cc1O)O)O CHEBI:64344 [0,2,0,0,0,0|1,0,0]=3 364 B12R1.1000 Cc1cc(c(c(c1)C)C(=O)O)C CHEBI:64830 [0,2,0,0,0,0|1,0,0]=3 365 B12R1.1000 Cc1cc(c(c(c1)C)C(=O)[O-])C CHEBI:64832 [0,2,0,0,0,0|1,0,1]=4 366 B12R1.1000 Cc1cc(cc(c1C(=O)O)O)O CHEBI:32807 [0,2,0,0,0,0|0,0,0]=2 367 B12R1.1000 Cc1cc(cc(c1C(=O)[O-])O)O CHEBI:16162 [0,2,0,0,0,0|0,0,1]=3 368 B12R1.1000 c1c(cc(c(c1O)[N+](=O)[O-])O)O CHEBI:32973 [0,2,0,0,0,0|1,0,1]=4 369 B12R1.1018 CC1=CC=CC(C1(C(=O)O)O)O CHEBI:16100 [0,2,0,0,0,0|0,0,2]=4 370 B12R1.440 COc1cccc(c1N)C(=O)O CHEBI:27440 [0,2,0,0,0,0|1,0,0]=3 371 B12R1.440 COc1cccc(c1N)C(=O)[O-] CHEBI:20109 [0,2,0,0,0,0|1,0,1]=4 372 B12R1.440 COc1cccc(c1O)C(=O)O CHEBI:68496 [0,2,0,0,0,0|0,0,0]=2 373 B12R1.440 c1cc(c(c(c1)C(=O)O)O)C=O CHEBI:34334 [0,2,0,0,0,0|0,0,0]=2 374 B12R1.511 c1c(c(c(nc1Cl)C(=O)O)Cl)N CHEBI:62962 [0,2,0,0,0,0|2,0,0]=4 375 B12R1.511 c1c(cc(c(c1C(=O)O)I)I)I CHEBI:73175 [0,2,0,0,0,0|1,0,0]=3 376 B12R1.511 c1c(cc(c(c1C(=O)O)N)O)O CHEBI:1403 [0,2,0,0,0,0|1,0,0]=3 377 B12R1.893 Cc1ccc(c(c1O)N)C(=O)O CHEBI:16116 [0,2,0,0,0,0|1,0,0]=3 378 B12R1.893 Cc1ccc(c(c1O)N)C(=O)[O-] CHEBI:36558 [0,2,0,0,0,0|1,0,1]=4 379 B12R1.2864 CC1=CC=CC(C1O)(C(=O)O)O CHEBI:17641 [0,2,0,0,0,0|0,0,2]=4 380 B12R1.452 c1cc(c(cc1C=O)O)C(=O)O CHEBI:20367 [0,2,0,0,0,0|0,0,0]=2 381 B12R1.452 c1cc(c(cc1CO)O)C(=O)O CHEBI:20415 [0,2,0,0,0,0|0,0,0]=2 382 B12R1.911 CC1=C[C@@H]([C@](C=C1)(C(=O)O)O)O CHEBI:49008 [0,2,0,0,0,0|0,0,2]=4 383 B12R1.911 CC1=C[C@H]([C@@](C=C1)(C(=O)O)O)O CHEBI:49009 [0,2,0,0,0,0|0,0,2]=4 384 B12R1.354 COC(=O)c1cc(ccc1Cl)Cl CHEBI:132299 [0,2,0,0,0,0|1,0,0]=3 385 B12R1.308 c1ccc(c(c1)C(=O)CCN)N CHEBI:73472 [0,2,0,0,0,0|2,0,0]=4 386 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [0,0,1,1,0,0|1,0,1]=4 387 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [0,0,1,1,0,0|2,0,0]=4 388 B10R1.66 c1c(nc[nH]1)\C=C/C(=O)O CHEBI:30818 [0,0,1,1,0,0|2,0,0]=4 389 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:27248 [0,0,1,1,0,0|2,0,0]=4 390 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:30817 [0,0,1,1,0,0|2,0,0]=4 391 B10R1.8 c1c(cc(cc1O)O)C=O CHEBI:50204 [0,0,1,1,0,0|2,0,0]=4 392 B10R1.54 C/1=CC(=O)O\C1=C/C(=O)O CHEBI:38107 [0,0,1,1,0,0|1,0,0]=3 393 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:11972 [0,0,1,1,0,0|1,0,0]=3 394 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:18371 [0,0,1,1,0,0|1,0,0]=3 395 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)[O-] CHEBI:57263 [0,0,1,1,0,0|1,0,1]=4 396 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [1,0,0,1,0,0|1,0,1]=4 397 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [1,0,0,1,0,0|1,0,1]=4 398 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [1,0,0,1,0,0|1,0,1]=4 399 B10R2.7 c1ccc2=CCC=c2c1 CHEBI:33054 [1,0,0,1,0,0|2,0,0]=4 400 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,1,0,0|2,0,0]=4 401 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,1,0,0|2,0,0]=4 402 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|2,0,0]=4 403 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,1,0,0|1,0,1]=4 404 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,1,0,0|2,0,0]=4 405 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,1,0,0|0,0,1]=3 406 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [1,0,0,1,0,0|2,0,0]=4 407 B10R2.7 c1ccc2c(c1)c[nH]n2 CHEBI:36670 [1,0,0,1,0,0|2,0,0]=4 408 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|2,0,0]=4 409 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,1,0,0|1,0,0]=3 410 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,1,0,0|1,1,0]=4 411 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [1,0,0,1,0,0|2,0,0]=4 412 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,1,0,0|1,0,0]=3 413 B10R2.7 c1ccc2c(c1)con2 CHEBI:51555 [1,0,0,1,0,0|1,0,0]=3 414 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [1,0,0,1,0,0|2,0,0]=4 415 B10R2.7 c1ccc2c[nH]cc2c1 CHEBI:33179 [1,0,0,1,0,0|2,0,0]=4 416 B10R2.7 c1ccc2cocc2c1 CHEBI:35261 [1,0,0,1,0,0|1,0,0]=3 417 B10R2.7 c1ccc2cscc2c1 CHEBI:36953 [1,0,0,1,0,0|1,1,0]=4 418 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,0,1|2,0,0]=4 419 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,0,1,0,1|2,0,0]=4 420 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,1,0,1|2,0,0]=4 421 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [0,0,0,1,0,1|2,0,0]=4 422 B12R2.24 c1ccc2c(c1)ncc(n2)O CHEBI:38890 [0,0,0,1,0,1|2,0,0]=4 423 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [0,0,0,1,0,1|2,0,0]=4 424 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [0,1,0,1,0,0|1,0,0]=3 425 B12R2.1081 c1ccc2c(c1)c(=O)cco2 CHEBI:72013 [0,1,0,1,0,0|1,0,0]=3 426 B12R2.1081 c1ccc2c(c1)c(ccn2)O CHEBI:15815 [0,1,0,1,0,0|2,0,0]=4 427 B12R2.1081 c1ccc2c(c1)cc[nH]c2=O CHEBI:18350 [0,1,0,1,0,0|2,0,0]=4 428 B12R2.1081 c1ccc2c(c1)cccc2O CHEBI:10319 [0,1,0,1,0,0|2,0,0]=4 429 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [0,1,0,1,0,0|1,0,0]=3 430 B12R2.1081 c1ccc2c(c1)cn[nH]c2=O CHEBI:34023 [0,1,0,1,0,0|2,0,0]=4 431 B12R2.2028 c1ccc2c(c1)C(=O)CC2=O CHEBI:78877 [0,1,0,1,0,0|1,0,1]=4 432 B12R2.2028 c1ccc2c(c1)C(=O)NC2=O CHEBI:38817 [0,1,0,1,0,0|1,0,1]=4 433 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [0,1,0,1,0,0|0,0,1]=3 434 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [0,1,0,1,0,0|0,0,0]=2 435 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [0,1,0,1,0,0|0,0,0]=2 436 B12R2.132 c1cc2c(cc1Br)c(c[nH]2)O CHEBI:90247 [0,1,0,1,0,0|2,0,0]=4 437 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [0,1,0,1,0,0|2,0,0]=4 438 B12R2.1 c1ccc2c(c1)c(c[nH]2)CO CHEBI:24814 [0,1,0,1,0,0|2,0,0]=4 439 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,1,0,1,0,0|2,0,0]=4 440 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,1,0,1,0,0|1,0,1]=4 441 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,1,0,1,0,0|1,0,1]=4 442 B12R2.18 c1ccc2c(c1)c(c([nH]2)O)O CHEBI:17828 [0,1,0,1,0,0|1,0,1]=4 443 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [1,0,0,0,1,0|2,0,0]=4 444 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [1,0,0,0,1,0|2,0,0]=4 445 B8R1.7 c1c[nH]cc1C(=O)O CHEBI:68076 [1,0,0,0,1,0|1,0,0]=3 446 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [1,0,0,0,1,0|1,0,0]=3 447 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [1,0,0,0,1,0|1,0,1]=4 448 B8R1.7 c1cc(oc1)C(=O)O CHEBI:30845 [1,0,0,0,1,0|1,0,0]=3 449 B8R1.7 c1cc(oc1)C(=O)[O-] CHEBI:16739 [1,0,0,0,1,0|1,0,1]=4 450 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [1,0,0,0,1,0|1,0,0]=3 451 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [1,0,0,0,1,0|1,0,1]=4 452 B8R1.7 c1cocc1C(=O)O CHEBI:30846 [1,0,0,0,1,0|1,0,0]=3 453 B8R1.7 c1cocc1C(=O)[O-] CHEBI:30847 [1,0,0,0,1,0|1,0,1]=4 454 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [0,0,0,0,0,2|2,0,0]=4 455 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,0,0,0,0,2|0,0,0]=2 456 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,0,0,0,0,2|0,0,1]=3 457 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,0,0,0,0,2|0,0,0]=2 458 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [0,0,0,0,0,2|0,0,1]=3 459 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,0,0,0,0,2|0,0,0]=2 460 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,0,0,0,0,2|0,0,0]=2 461 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [0,0,0,0,0,2|0,0,1]=3 462 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [0,0,0,0,0,2|0,0,1]=3