0 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [0,0,0,0,0,0|1,0,0]=1 2 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [0,0,0,0,0,0|2,0,0]=2 3 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [0,0,0,0,0,0|2,0,0]=2 4 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [0,0,0,0,0,0|2,0,1]=3 5 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [0,0,0,0,0,0|2,0,1]=3 6 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [0,0,0,0,0,0|2,0,1]=3 7 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [0,0,0,0,0,0|2,0,1]=3 8 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [0,0,0,0,0,0|2,0,1]=3 9 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [0,0,0,0,0,0|2,0,1]=3 10 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [0,0,0,0,0,0|2,0,0]=2 11 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [0,0,0,0,0,0|1,0,0]=1 12 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [0,0,0,0,0,0|1,0,0]=1 13 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [0,0,0,0,0,0|0,0,0]=0 14 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [0,0,0,0,0,0|0,0,1]=1 15 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [0,0,0,0,0,0|1,0,0]=1 16 B10R1.18 c1ccc(cc1)NC(=S)N CHEBI:46261 [0,0,0,0,0,0|2,1,0]=3 17 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [0,0,0,0,0,0|2,0,0]=2 18 B9R1.8 CCCc1ccccc1 CHEBI:42630 [1,0,0,0,0,0|1,0,1]=3 19 B9R1.8 CCOc1ccccc1 CHEBI:67129 [1,0,0,0,0,0|2,0,1]=4 20 B9R1.8 c1c(cncn1)NC=O CHEBI:35877 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.8 c1cc(cnc1)\C=N\O CHEBI:86555 [1,0,0,0,0,0|2,0,1]=4 22 B9R1.8 c1ccc(cc1)C#[N+][O-] CHEBI:37829 [1,0,0,0,0,0|1,0,2]=4 23 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [1,0,0,0,0,0|1,0,1]=3 24 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [1,0,0,0,0,0|0,0,0]=1 25 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,0,0,0,0,0|1,0,1]=3 26 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,0,0,0,0,0|0,0,1]=2 27 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,0,0,0,0,0|1,0,1]=3 28 B9R1.8 c1ccc(cc1)N=C=O CHEBI:53806 [1,0,0,0,0,0|1,0,1]=3 29 B9R1.8 c1ccc(cc1)N=C=S CHEBI:85103 [1,0,0,0,0,0|1,1,1]=4 30 B9R1.8 c1ccc(cc1)NC=O CHEBI:42416 [1,0,0,0,0,0|1,0,0]=2 31 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [1,0,0,0,0,0|2,0,1]=4 32 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [1,0,0,0,0,0|2,0,1]=4 33 B11R1.20 CC(=O)N=C1C=CC(=O)C=C1 CHEBI:29132 [0,1,0,0,0,0|2,0,0]=3 34 B11R1.20 CC(=O)Nc1ccc(cc1)Cl CHEBI:116915 [0,1,0,0,0,0|2,0,0]=3 35 B11R1.20 CC(=O)Nc1ccc(cc1)O CHEBI:46195 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.20 CC(=O)Oc1ccc(cc1)O CHEBI:31128 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.20 c1cc(ccc1CC(=O)O)Cl CHEBI:30749 [0,1,0,0,0,0|0,0,0]=1 38 B11R1.20 c1cc(ccc1CC(=O)O)O CHEBI:18101 [0,1,0,0,0,0|0,0,0]=1 39 B11R1.20 c1cc(ccc1CC(=O)[O-])Cl CHEBI:16237 [0,1,0,0,0,0|0,0,1]=2 40 B11R1.20 c1cc(ccc1CC(=O)[O-])O CHEBI:48999 [0,1,0,0,0,0|0,0,1]=2 41 B11R1.20 c1cc(ccc1NC(=S)N)Br CHEBI:34391 [0,1,0,0,0,0|2,1,0]=4 42 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,1,0,0,0,0|1,0,1]=3 43 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [0,1,0,0,0,0|1,0,2]=4 44 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [0,1,0,0,0,0|0,0,0]=1 45 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [0,1,0,0,0,0|0,0,0]=1 46 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [0,1,0,0,0,0|0,0,0]=1 47 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,1,0,0,0,0|0,0,1]=2 48 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,1,0,0,0,0|0,0,2]=3 49 B11R1.36 c1ccc(cc1)C(C(=O)O)N CHEBI:55484 [0,1,0,0,0,0|0,0,0]=1 50 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [0,1,0,0,0,0|0,0,0]=1 51 B11R1.36 c1ccc(cc1)C(C(=O)[O-])O CHEBI:25147 [0,1,0,0,0,0|0,0,1]=2 52 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)N CHEBI:439819 [0,1,0,0,0,0|0,0,0]=1 53 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [0,1,0,0,0,0|0,0,0]=1 54 B11R1.36 c1ccc(cc1)[C@@H](C(=O)[O-])O CHEBI:17756 [0,1,0,0,0,0|0,0,1]=2 55 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [0,1,0,0,0,0|1,0,0]=2 56 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)N CHEBI:44962 [0,1,0,0,0,0|0,0,0]=1 57 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [0,1,0,0,0,0|0,0,0]=1 58 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])O CHEBI:32382 [0,1,0,0,0,0|0,0,1]=2 59 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])[NH3+] CHEBI:77399 [0,1,0,0,0,0|0,0,1]=2 60 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [0,1,0,0,0,0|2,0,1]=4 61 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [0,1,0,0,0,0|2,0,1]=4 62 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [0,1,0,0,0,0|2,0,1]=4 63 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [0,1,0,0,0,0|0,1,0]=2 64 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [0,1,0,0,0,0|0,1,0]=2 65 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [0,1,0,0,0,0|0,0,0]=1 66 B11R1.86 c1ccc(c(c1)CC(=O)[O-])O CHEBI:62423 [0,1,0,0,0,0|0,0,1]=2 67 B11R1.157 CC(=O)Nc1cccc(c1)O CHEBI:76987 [0,1,0,0,0,0|2,0,0]=3 68 B11R1.157 CC(=O)Oc1cccc(c1)O CHEBI:29672 [0,1,0,0,0,0|2,0,0]=3 69 B11R1.157 Cc1cccc(c1)CC(=O)O CHEBI:88356 [0,1,0,0,0,0|0,0,0]=1 70 B11R1.157 c1cc(cc(c1)O)CC(=O)O CHEBI:17445 [0,1,0,0,0,0|0,0,0]=1 71 B11R1.157 c1cc(cc(c1)O)CC(=O)[O-] CHEBI:58149 [0,1,0,0,0,0|0,0,1]=2 72 B11R1.509 CC(C)(Cc1ccccc1)N CHEBI:8080 [0,1,0,0,0,0|2,0,1]=4 73 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50506 [0,1,0,0,0,0|2,0,1]=4 74 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50508 [0,1,0,0,0,0|2,0,1]=4 75 B11R1.509 CS(=Nc1ccccc1)(=O)C CHEBI:47831 [0,1,0,0,0,0|3,0,0]=4 76 B11R1.509 c1cc(cnc1)OS(=O)(=O)O CHEBI:133559 [0,1,0,0,0,0|3,0,0]=4 77 B11R1.509 c1ccc(cc1)CS(=O)(=O)F CHEBI:8102 [0,1,0,0,0,0|1,0,1]=3 78 B11R1.509 c1ccc(cc1)NS(=O)(=O)O CHEBI:61691 [0,1,0,0,0,0|2,0,0]=3 79 B11R1.509 c1ccc(cc1)NS(=O)(=O)[O-] CHEBI:3024 [0,1,0,0,0,0|2,0,1]=4 80 B11R1.509 c1ccc(cc1)OP(=O)(O)O CHEBI:37548 [0,1,0,0,0,0|2,0,0]=3 81 B11R1.509 c1ccc(cc1)OS(=O)(=O)O CHEBI:27905 [0,1,0,0,0,0|2,0,0]=3 82 B11R1.509 c1ccc(cc1)OS(=O)(=O)[O-] CHEBI:85289 [0,1,0,0,0,0|2,0,1]=4 83 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [0,0,0,1,0,0|2,0,1]=4 84 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [0,0,0,1,0,0|2,0,1]=4 85 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [0,0,0,1,0,0|2,0,1]=4 86 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [0,0,0,1,0,0|2,0,1]=4 87 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [0,0,0,1,0,0|2,0,1]=4 88 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [0,0,0,1,0,0|2,0,1]=4 89 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [0,0,0,1,0,0|2,0,1]=4 90 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [0,0,0,1,0,0|2,0,1]=4 91 B11R2.10 Cc1nc2ccccc2o1 CHEBI:51603 [0,0,0,1,0,0|2,0,0]=3 92 B11R2.10 c1cc2c([nH]c(=O)o2)nc1 CHEBI:38580 [0,0,0,1,0,0|2,0,0]=3 93 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [0,0,0,1,0,0|1,0,1]=3 94 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [0,0,0,1,0,0|1,0,0]=2 95 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [0,0,0,1,0,0|1,0,0]=2 96 B11R2.10 c1ccc2c(c1)[nH]c(n2)N CHEBI:27822 [0,0,0,1,0,0|3,0,0]=4 97 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [0,0,0,1,0,0|2,0,1]=4 98 B11R2.10 c1ccc2c(c1)nc(s2)O CHEBI:115196 [0,0,0,1,0,0|1,1,0]=3 99 B11R2.10 c1ccc2c(c1)nc(s2)S CHEBI:34292 [0,0,0,1,0,0|1,2,0]=4 100 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [0,0,0,0,1,0|1,0,1]=3 101 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [0,0,0,0,1,0|0,0,2]=3 102 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [0,0,0,0,1,0|1,0,0]=2 103 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [0,0,0,0,1,0|1,0,0]=2 104 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [0,0,0,0,1,0|2,0,1]=4 105 B9R1.6 CC(c1ccccc1)N CHEBI:670 [0,0,0,0,1,0|2,0,1]=4 106 B9R1.6 CC(c1ccccc1)O CHEBI:669 [0,0,0,0,1,0|1,0,1]=3 107 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [0,0,0,0,1,0|3,0,0]=4 108 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [0,0,0,0,1,0|3,0,0]=4 109 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [0,0,0,0,1,0|2,0,1]=4 110 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [0,0,0,0,1,0|1,0,1]=3 111 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [0,0,0,0,1,0|2,0,1]=4 112 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [0,0,0,0,1,0|1,0,1]=3 113 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [0,0,0,0,1,0|2,0,1]=4 114 B9R1.6 c1cc(cnc1)C(=O)N CHEBI:17154 [0,0,0,0,1,0|2,0,0]=3 115 B9R1.6 c1cc(cnc1)C(=O)O CHEBI:15940 [0,0,0,0,1,0|1,0,0]=2 116 B9R1.6 c1cc(cnc1)C(=O)[O-] CHEBI:32544 [0,0,0,0,1,0|1,0,1]=3 117 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [0,0,0,0,1,0|2,0,0]=3 118 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [0,0,0,0,1,0|1,0,0]=2 119 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [0,0,0,0,1,0|0,0,0]=1 120 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:113455 [0,0,0,0,1,0|0,0,1]=2 121 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:16150 [0,0,0,0,1,0|0,0,1]=2 122 B9R1.6 c1ccc(cc1)S(=N)N CHEBI:37828 [0,0,0,0,1,0|3,0,0]=4 123 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [0,0,0,0,1,0|1,0,0]=2 124 B9R1.6 c1ccc(cc1)S(=O)[O-] CHEBI:38100 [0,0,0,0,1,0|1,0,1]=3 125 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [0,0,0,0,1,0|1,0,1]=3 126 B9R1.6 c1ccc(cc1)[N+](=O)[O-] CHEBI:27798 [0,0,0,0,1,0|1,0,1]=3 127 B9R1.6 c1ccnc(c1)C(=O)N CHEBI:8200 [0,0,0,0,1,0|2,0,0]=3 128 B9R1.6 c1ccnc(c1)C(=O)O CHEBI:28747 [0,0,0,0,1,0|1,0,0]=2 129 B9R1.6 c1ccnc(c1)C(=O)[O-] CHEBI:38184 [0,0,0,0,1,0|1,0,1]=3 130 B9R1.6 c1cnc(cn1)C(=O)N CHEBI:45285 [0,0,0,0,1,0|3,0,0]=4 131 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [0,0,0,0,1,0|2,0,0]=3 132 B9R1.6 c1cnc(cn1)C(=O)[O-] CHEBI:71266 [0,0,0,0,1,0|2,0,1]=4 133 B9R1.6 c1cnccc1C(=O)N CHEBI:6031 [0,0,0,0,1,0|2,0,0]=3 134 B9R1.6 c1cnccc1C(=O)O CHEBI:6032 [0,0,0,0,1,0|1,0,0]=2 135 B9R1.13 C1N=CC(=N1)CC(=O)O CHEBI:43615 [0,0,0,0,1,0|2,0,1]=4 136 B9R1.13 c1c([nH]cn1)CC(=O)O CHEBI:70804 [0,0,0,0,1,0|2,0,0]=3 137 B9R1.13 c1c(nc[nH]1)CC(=O)O CHEBI:16974 [0,0,0,0,1,0|2,0,0]=3 138 B9R1.13 c1c(nc[nH]1)CC(=O)[O-] CHEBI:57969 [0,0,0,0,1,0|2,0,1]=4 139 B9R1.13 c1cc(sc1)CC(=O)O CHEBI:45807 [0,0,0,0,1,0|1,0,0]=2 140 B9R1.13 c1cc(sc1)CC(=O)[O-] CHEBI:32403 [0,0,0,0,1,0|1,0,1]=3 141 B9R1.13 c1cn(cn1)CC(=O)O CHEBI:70801 [0,0,0,0,1,0|2,0,0]=3 142 B9R1.13 c1cnc([nH]1)CC(=O)O CHEBI:70806 [0,0,0,0,1,0|2,0,0]=3 143 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,0,0,0,0,1|1,0,1]=3 144 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,0,0,0,0,1|1,0,0]=2 145 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,0,0,0,0,1|2,0,0]=3 146 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,0,0,0,0,1|1,0,1]=3 147 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,0,0,0,0,1|1,0,1]=3 148 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,0,0,0,0,1|1,0,1]=3 149 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [0,0,0,0,0,1|0,0,1]=2 150 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,0,0,0,0,1|0,0,0]=1 151 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,0,0,0,0,1|0,0,1]=2 152 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [0,0,0,0,0,1|0,0,0]=1 153 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [0,0,0,0,0,1|0,0,0]=1 154 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [0,0,0,0,0,1|0,0,1]=2 155 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,0,0,0,0,1|1,0,1]=3 156 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,0,0,0,0,1|0,0,1]=2 157 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,0,0,0,0,1|0,0,2]=3 158 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,0,0,0,0,1|1,0,1]=3 159 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,0,0,0,0,1|1,0,1]=3 160 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,0,0,0,0,1|0,0,1]=2 161 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,0,0,0,0,1|0,0,1]=2 162 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,0,0,0,0,1|0,0,2]=3 163 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,0,0,0,0,1|0,0,2]=3 164 B8R0.7 C=C\C=C\C=C/C(=O)O CHEBI:50487 [1,0,1,0,0,0|0,0,0]=2 165 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50483 [1,0,1,0,0,0|0,0,0]=2 166 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50484 [1,0,1,0,0,0|0,0,0]=2 167 B8R1.2 C=Cc1ccccc1 CHEBI:27452 [2,0,0,0,0,0|0,0,1]=3 168 B8R1.2 CCc1ccccc1 CHEBI:16101 [2,0,0,0,0,0|0,0,1]=3 169 B8R1.2 CNc1ccccc1 CHEBI:15733 [2,0,0,0,0,0|1,0,1]=4 170 B8R1.2 COc1ccccc1 CHEBI:16579 [2,0,0,0,0,0|1,0,1]=4 171 B8R1.2 [C-]#[N+]c1ccccc1 CHEBI:29367 [2,0,0,0,0,0|1,0,1]=4 172 B8R1.2 c1cc(cnc1)C=O CHEBI:28345 [2,0,0,0,0,0|1,0,0]=3 173 B8R1.2 c1cc[nH+]c(c1)CCl CHEBI:76602 [2,0,0,0,0,0|2,0,0]=4 174 B8R1.2 c1ccc(cc1)C#N CHEBI:27991 [2,0,0,0,0,0|1,0,1]=4 175 B8R1.2 c1ccc(cc1)C=O CHEBI:17169 [2,0,0,0,0,0|0,0,0]=2 176 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [2,0,0,0,0,0|1,0,0]=3 177 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [2,0,0,0,0,0|1,0,0]=3 178 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [2,0,0,0,0,0|1,0,0]=3 179 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [2,0,0,0,0,0|0,0,0]=2 180 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [2,0,0,0,0,0|1,0,0]=3 181 B8R1.2 c1ccc(cc1)N=O CHEBI:27986 [2,0,0,0,0,0|1,0,0]=3 182 B8R1.2 c1ccc(cc1)NN CHEBI:27924 [2,0,0,0,0,0|2,0,0]=4 183 B8R1.2 c1ccc(cc1)NO CHEBI:28902 [2,0,0,0,0,0|1,0,0]=3 184 B8R1.2 c1ccc(cc1)SO CHEBI:37866 [2,0,0,0,0,0|1,0,0]=3 185 B8R1.2 c1ccc(cc1)[As]=O CHEBI:75253 [2,0,0,0,0,0|1,0,0]=3 186 B8R1.2 c1ccc(cc1)[Mg]Br CHEBI:51238 [2,0,0,0,0,0|2,0,0]=4 187 B8R1.2 c1ccc(cc1)[Mg]Cl CHEBI:51490 [2,0,0,0,0,0|2,0,0]=4 188 B8R1.2 c1ccc(cc1)[N+]#N CHEBI:64466 [2,0,0,0,0,0|2,0,0]=4 189 B8R1.2 c1ccnc(c1)C=O CHEBI:73012 [2,0,0,0,0,0|1,0,0]=3 190 B8R1.2 c1ccnc(c1)CCl CHEBI:76600 [2,0,0,0,0,0|2,0,0]=4 191 B8R1.2 c1ccnc(c1)CCl CHEBI:76601 [2,0,0,0,0,0|2,0,0]=4 192 B10R0.96 C(C(=O)\C=C/C(=O)O)C(=O)O CHEBI:1184 [0,1,1,0,0,0|2,0,0]=4 193 B10R0.96 C(C(=O)\C=C\C(=O)O)C(=O)O CHEBI:19672 [0,1,1,0,0,0|2,0,0]=4 194 B10R0.96 C(C(=O)\C=C\C(=O)O)C(=O)O CHEBI:37160 [0,1,1,0,0,0|2,0,0]=4 195 B10R1.1 C=CCc1ccc(cc1)O CHEBI:50158 [1,1,0,0,0,0|1,0,0]=3 196 B10R1.1 COCc1ccc(cc1)O CHEBI:133885 [1,1,0,0,0,0|2,0,0]=4 197 B10R1.1 C\C=C\c1ccc(cc1)O CHEBI:73343 [1,1,0,0,0,0|1,0,1]=4 198 B10R1.1 Cc1ccc(cc1)N=C=O CHEBI:53732 [1,1,0,0,0,0|1,0,1]=4 199 B10R1.1 c1cc(ccc1CC#N)Cl CHEBI:17346 [1,1,0,0,0,0|1,0,1]=4 200 B10R1.1 c1cc(ccc1CC#N)O CHEBI:16667 [1,1,0,0,0,0|1,0,1]=4 201 B10R1.1 c1cc(ccc1CC=O)O CHEBI:15621 [1,1,0,0,0,0|0,0,0]=2 202 B10R1.1 c1cc(ccc1CCN)O CHEBI:15760 [1,1,0,0,0,0|1,0,1]=4 203 B10R1.1 c1cc(ccc1CCO)O CHEBI:1879 [1,1,0,0,0,0|0,0,1]=3 204 B10R1.1 c1cc(ccc1CC[NH3+])O CHEBI:327995 [1,1,0,0,0,0|1,0,1]=4 205 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,1,0,0,0,0|1,0,0]=3 206 B10R1.4 Cc1ccccc1CC#N CHEBI:27982 [1,1,0,0,0,0|1,0,1]=4 207 B10R1.4 Cc1ccccc1N=C=O CHEBI:60099 [1,1,0,0,0,0|1,0,1]=4 208 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [1,1,0,0,0,0|0,0,1]=3 209 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,1,0,0,0,0|1,0,1]=4 210 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,1,0,0,0,0|1,0,1]=4 211 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,1,0,0,0,0|1,0,1]=4 212 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,1,0,0,0,0|0,0,2]=4 213 B10R1.15 c1ccc(cc1)C(C#N)N CHEBI:77398 [1,1,0,0,0,0|1,0,1]=4 214 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [1,1,0,0,0,0|1,0,1]=4 215 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,1,0,0,0,0|1,0,1]=4 216 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [1,1,0,0,0,0|1,0,1]=4 217 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [1,1,0,0,0,0|1,0,1]=4 218 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [1,1,0,0,0,0|1,0,1]=4 219 B10R1.15 c1ccc(cc1)\C(=N\O)\N CHEBI:83354 [1,1,0,0,0,0|1,0,1]=4 220 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,1,0,0,0,0|1,0,1]=4 221 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [1,1,0,0,0,0|1,0,1]=4 222 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [1,1,0,0,0,0|0,1,1]=4 223 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,1,0,0,0,0|0,0,0]=2 224 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [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|0,0,0]=2 226 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,1,0,0,0,0|0,0,0]=2 227 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,1,0,0,0,0|0,0,0]=2 228 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,1,0,0,0,0|0,0,1]=3 229 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [1,1,0,0,0,0|0,0,1]=3 230 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [1,1,0,0,0,0|0,0,1]=3 231 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [1,1,0,0,0,0|0,0,1]=3 232 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [1,1,0,0,0,0|0,0,1]=3 233 B10R1.13 B(c1ccc(cc1)F)(O)O CHEBI:48661 [0,1,0,0,1,0|1,0,1]=4 234 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [0,1,0,0,1,0|1,0,0]=3 235 B10R1.13 CC(c1ccc(cc1)O)O CHEBI:31042 [0,1,0,0,1,0|1,0,1]=4 236 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [0,1,0,0,1,0|2,0,0]=4 237 B10R1.13 Cc1ccc(cc1)C(=O)O CHEBI:36635 [0,1,0,0,1,0|0,0,0]=2 238 B10R1.13 Cc1ccc(cc1)C(=O)[O-] CHEBI:28856 [0,1,0,0,1,0|0,0,1]=3 239 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] CHEBI:35227 [0,1,0,0,1,0|1,0,1]=4 240 B10R1.13 c1cc(ccc1C(=O)Cl)Cl CHEBI:60716 [0,1,0,0,1,0|1,0,0]=3 241 B10R1.13 c1cc(ccc1C(=O)O)Br CHEBI:60698 [0,1,0,0,1,0|0,0,0]=2 242 B10R1.13 c1cc(ccc1C(=O)O)Cl CHEBI:30747 [0,1,0,0,1,0|0,0,0]=2 243 B10R1.13 c1cc(ccc1C(=O)O)F CHEBI:20364 [0,1,0,0,1,0|0,0,0]=2 244 B10R1.13 c1cc(ccc1C(=O)O)N CHEBI:30753 [0,1,0,0,1,0|0,0,0]=2 245 B10R1.13 c1cc(ccc1C(=O)O)O CHEBI:30763 [0,1,0,0,1,0|0,0,0]=2 246 B10R1.13 c1cc(ccc1C(=O)O)[Hg] CHEBI:28886 [0,1,0,0,1,0|0,0,0]=2 247 B10R1.13 c1cc(ccc1C(=O)[O-])Cl CHEBI:17861 [0,1,0,0,1,0|0,0,1]=3 248 B10R1.13 c1cc(ccc1C(=O)[O-])F CHEBI:27893 [0,1,0,0,1,0|0,0,1]=3 249 B10R1.13 c1cc(ccc1C(=O)[O-])N CHEBI:17836 [0,1,0,0,1,0|0,0,1]=3 250 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:113449 [0,1,0,0,1,0|0,0,1]=3 251 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:17879 [0,1,0,0,1,0|0,0,1]=3 252 B10R1.13 c1cc(ccc1C(=O)[O-])[Hg] CHEBI:20435 [0,1,0,0,1,0|0,0,1]=3 253 B10R1.13 c1cc(ccc1N)[As](O)O CHEBI:50022 [0,1,0,0,1,0|1,0,1]=4 254 B10R1.13 c1cc(ccc1N)[N+](=O)[O-] CHEBI:17064 [0,1,0,0,1,0|1,0,1]=4 255 B10R1.13 c1cc(ccc1[N+](=O)[O-])O CHEBI:16836 [0,1,0,0,1,0|1,0,1]=4 256 B10R1.13 c1cc(ccc1[N+](=O)[O-])[O-] CHEBI:57917 [0,1,0,0,1,0|1,0,1]=4 257 B10R1.13 c1cc(ncc1C(=O)N)N CHEBI:74514 [0,1,0,0,1,0|2,0,0]=4 258 B10R1.13 c1cc(ncc1C(=O)O)N CHEBI:68583 [0,1,0,0,1,0|1,0,0]=3 259 B10R1.13 c1cc(ncc1C(=O)O)O CHEBI:16168 [0,1,0,0,1,0|1,0,0]=3 260 B10R1.13 c1cc(ncc1C(=O)[O-])O CHEBI:57664 [0,1,0,0,1,0|1,0,1]=4 261 B10R1.28 CC(C)(c1ccccc1)O CHEBI:131607 [0,1,0,0,1,0|1,0,1]=4 262 B10R1.28 CN(=O)(C)c1ccccc1 CHEBI:17735 [0,1,0,0,1,0|2,0,0]=4 263 B10R1.28 c1ccc(cc1)S(=O)(=O)O CHEBI:64455 [0,1,0,0,1,0|1,0,0]=3 264 B10R1.28 c1ccc(cc1)S(=O)(=O)[O-] CHEBI:64457 [0,1,0,0,1,0|1,0,1]=4 265 B10R1.28 c1ccc(cc1)[As](=O)(O)O CHEBI:29851 [0,1,0,0,1,0|1,0,0]=3 266 B10R1.28 c1ccc(cc1)[As](=O)(O)[O-] CHEBI:64449 [0,1,0,0,1,0|1,0,0]=3 267 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [0,1,0,0,1,0|1,0,0]=3 268 B10R1.61 Cc1c(cccn1)C(=O)N CHEBI:68440 [0,1,0,0,1,0|2,0,0]=4 269 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [0,1,0,0,1,0|0,0,0]=2 270 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [0,1,0,0,1,0|0,0,0]=2 271 B10R1.61 Cc1ccccc1C(=O)[O-] CHEBI:28872 [0,1,0,0,1,0|0,0,1]=3 272 B10R1.61 Cc1ccccc1[N+](=O)[O-] CHEBI:33098 [0,1,0,0,1,0|1,0,1]=4 273 B10R1.61 c1cc(c(nc1)C(=O)O)O CHEBI:64342 [0,1,0,0,1,0|1,0,0]=3 274 B10R1.61 c1cc(c(nc1)N)C(=O)O CHEBI:68572 [0,1,0,0,1,0|1,0,0]=3 275 B10R1.61 c1ccc(c(c1)C(=O)Cl)Cl CHEBI:60719 [0,1,0,0,1,0|1,0,0]=3 276 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [0,1,0,0,1,0|1,0,0]=3 277 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [0,1,0,0,1,0|0,0,0]=2 278 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [0,1,0,0,1,0|0,0,0]=2 279 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [0,1,0,0,1,0|0,0,0]=2 280 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [0,1,0,0,1,0|0,0,0]=2 281 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [0,1,0,0,1,0|0,0,0]=2 282 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [0,1,0,0,1,0|0,0,0]=2 283 B10R1.61 c1ccc(c(c1)C(=O)[O-])Cl CHEBI:28303 [0,1,0,0,1,0|0,0,1]=3 284 B10R1.61 c1ccc(c(c1)C(=O)[O-])F CHEBI:27839 [0,1,0,0,1,0|0,0,1]=3 285 B10R1.61 c1ccc(c(c1)C(=O)[O-])I CHEBI:59122 [0,1,0,0,1,0|0,0,1]=3 286 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [0,1,0,0,1,0|0,0,1]=3 287 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [0,1,0,0,1,0|0,0,1]=3 288 B10R1.61 c1ccc(c(c1)C(=O)[O-])S CHEBI:59127 [0,1,0,0,1,0|0,0,1]=3 289 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [0,1,0,0,1,0|0,2,0]=4 290 B10R1.61 c1ccc(c(c1)N)[As](O)O CHEBI:50024 [0,1,0,0,1,0|1,0,1]=4 291 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [0,1,0,0,1,0|1,0,1]=4 292 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])[O-] CHEBI:57703 [0,1,0,0,1,0|1,0,1]=4 293 B10R1.61 c1cncc(c1N)C(=O)O CHEBI:68577 [0,1,0,0,1,0|1,0,0]=3 294 B10R1.113 C[n+]1cccc(c1)C(=O)N CHEBI:16797 [0,1,0,0,1,0|2,0,0]=4 295 B10R1.113 C[n+]1cccc(c1)C(=O)O CHEBI:50521 [0,1,0,0,1,0|1,0,0]=3 296 B10R1.113 C[n+]1cccc(c1)C(=O)[O-] CHEBI:18123 [0,1,0,0,1,0|1,0,1]=4 297 B10R1.113 Cc1cccc(c1)C(=O)O CHEBI:10589 [0,1,0,0,1,0|0,0,0]=2 298 B10R1.113 Cc1cccc(c1)C(=O)[O-] CHEBI:28795 [0,1,0,0,1,0|0,0,1]=3 299 B10R1.113 Cc1cccc(c1)[N+](=O)[O-] CHEBI:39931 [0,1,0,0,1,0|1,0,1]=4 300 B10R1.113 c1c(cncc1N)C(=O)O CHEBI:68578 [0,1,0,0,1,0|1,0,0]=3 301 B10R1.113 c1cc(cc(c1)Cl)C(=O)O CHEBI:49410 [0,1,0,0,1,0|0,0,0]=2 302 B10R1.113 c1cc(cc(c1)Cl)C(=O)[O-] CHEBI:19984 [0,1,0,0,1,0|0,0,1]=3 303 B10R1.113 c1cc(cc(c1)F)C(=O)O CHEBI:20021 [0,1,0,0,1,0|0,0,0]=2 304 B10R1.113 c1cc(cc(c1)F)C(=O)[O-] CHEBI:28665 [0,1,0,0,1,0|0,0,1]=3 305 B10R1.113 c1cc(cc(c1)I)[N+](=O)[O-] CHEBI:67123 [0,1,0,0,1,0|1,0,1]=4 306 B10R1.113 c1cc(cc(c1)N)C(=O)N CHEBI:64042 [0,1,0,0,1,0|1,0,0]=3 307 B10R1.113 c1cc(cc(c1)N)C(=O)O CHEBI:42682 [0,1,0,0,1,0|0,0,0]=2 308 B10R1.113 c1cc(cc(c1)N)C(=O)[O-] CHEBI:30761 [0,1,0,0,1,0|0,0,1]=3 309 B10R1.113 c1cc(cc(c1)O)C(=O)O CHEBI:30764 [0,1,0,0,1,0|0,0,0]=2 310 B10R1.113 c1cc(cc(c1)O)C(=O)[O-] CHEBI:16193 [0,1,0,0,1,0|0,0,1]=3 311 B10R1.113 c1cc(cc(c1)O)[N+](=O)[O-] CHEBI:34346 [0,1,0,0,1,0|1,0,1]=4 312 B10R1.113 c1cc(cc(c1)[As](O)O)N CHEBI:50023 [0,1,0,0,1,0|1,0,1]=4 313 B10R1.54 C/1=CC(=O)O\C1=C/C(=O)O CHEBI:38107 [0,1,0,0,1,0|1,0,1]=4 314 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:11972 [0,1,0,0,1,0|1,0,1]=4 315 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:18371 [0,1,0,0,1,0|1,0,1]=4 316 B10R1.54 C1=CC(=O)OC1CC(=O)O CHEBI:18080 [0,1,0,0,1,0|1,0,1]=4 317 B10R1.54 C1=CC(=O)O[C@@H]1CC(=O)O CHEBI:48069 [0,1,0,0,1,0|1,0,1]=4 318 B10R1.54 C1=CC(=O)O[C@H]1CC(=O)O CHEBI:48068 [0,1,0,0,1,0|1,0,1]=4 319 B10R1.54 C1C=C(OC1=O)CC(=O)O CHEBI:18267 [0,1,0,0,1,0|1,0,1]=4 320 B10R1.54 Cn1cc(nc1)CC(=O)O CHEBI:1606 [0,1,0,0,1,0|2,0,0]=4 321 B10R1.64 Cn1cncc1CC(=O)O CHEBI:70966 [0,1,0,0,1,0|2,0,0]=4 322 B10R1.64 c1[nH]c(c(n1)CC(=O)O)O CHEBI:28416 [0,1,0,0,1,0|2,0,0]=4 323 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [0,1,0,0,0,1|1,0,0]=3 324 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [0,1,0,0,0,1|1,0,1]=4 325 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [0,1,0,0,0,1|0,0,0]=2 326 B12R1.21 c1cc(ccc1CCC(=O)[O-])O CHEBI:16331 [0,1,0,0,0,1|0,0,1]=3 327 B12R1.21 c1cc(ccc1NCC(=O)O)O CHEBI:55443 [0,1,0,0,0,1|0,0,0]=2 328 B12R1.21 c1cc(ccc1OCC(=O)O)Cl CHEBI:1808 [0,1,0,0,0,1|0,0,0]=2 329 B12R1.21 c1cc(ccc1OCC(=O)[O-])Cl CHEBI:28739 [0,1,0,0,0,1|0,0,1]=3 330 B12R1.21 c1cc(ccc1\C=C/C(=O)O)O CHEBI:17450 [0,1,0,0,0,1|0,0,1]=3 331 B12R1.21 c1cc(ccc1\C=C/C(=O)[O-])O CHEBI:58152 [0,1,0,0,0,1|0,0,2]=4 332 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl CHEBI:61116 [0,1,0,0,0,1|0,0,1]=3 333 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:32374 [0,1,0,0,0,1|0,0,1]=3 334 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:36090 [0,1,0,0,0,1|0,0,1]=3 335 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:12876 [0,1,0,0,0,1|0,0,2]=4 336 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:32373 [0,1,0,0,0,1|0,0,2]=4 337 B12R1.27 c1ccc(cc1)NCC(CO)O CHEBI:53758 [0,1,0,0,0,1|0,0,2]=4 338 B12R1.43 C1C=CCC(=C1)C[C@@H](C(=O)O)N CHEBI:27940 [0,1,0,0,0,1|0,0,2]=4 339 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,1,0,0,0,1|0,0,1]=3 340 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [0,1,0,0,0,1|0,0,2]=4 341 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,1,0,0,0,1|0,0,0]=2 342 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,1,0,0,0,1|0,0,1]=3 343 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,1,0,0,0,1|0,0,0]=2 344 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,1,0,0,0,1|0,0,0]=2 345 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,1,0,0,0,1|0,0,0]=2 346 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,1,0,0,0,1|0,0,1]=3 347 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,1,0,0,0,1|0,0,1]=3 348 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,1,0,0,0,1|1,0,0]=3 349 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,1,0,0,0,1|0,0,0]=2 350 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,1,0,0,0,1|0,0,0]=2 351 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,1,0,0,0,1|0,0,0]=2 352 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,1,0,0,0,1|0,0,1]=3 353 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,1,0,0,0,1|0,0,1]=3 354 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [0,1,0,0,0,1|0,0,1]=3 355 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,1,0,0,0,1|0,0,0]=2 356 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,1,0,0,0,1|0,0,0]=2 357 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,1,0,0,0,1|0,0,0]=2 358 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,1,0,0,0,1|0,0,1]=3 359 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,1,0,0,0,1|0,0,1]=3 360 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [0,1,0,0,0,1|0,0,1]=3 361 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,0,1|1,0,1]=4 362 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,1,0,0,0,1|0,0,0]=2 363 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,1,0,0,0,1|0,0,1]=3 364 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,1,0,0,0,1|1,0,1]=4 365 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,1,0,0,0,1|0,0,0]=2 366 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,1,0,0,0,1|0,0,0]=2 367 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,1,0,0,0,1|0,0,1]=3 368 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,1,0,0,0,1|0,0,1]=3 369 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,1,0,0,0,1|0,0,0]=2 370 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,1,0,0,0,1|0,0,0]=2 371 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,1,0,0,0,1|0,0,1]=3 372 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,1,0,0,0,1|0,0,0]=2 373 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,1,0,0,0,1|0,0,0]=2 374 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,1,0,0,0,1|0,0,1]=3 375 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [0,1,0,0,0,1|2,0,0]=4 376 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,1,0,0,0,1|0,0,0]=2 377 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,1,0,0,0,1|0,0,1]=3 378 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,1,0,0,0,1|0,0,1]=3 379 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [0,1,0,0,0,1|0,0,2]=4 380 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,1,0,0,0,1|0,0,1]=3 381 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,1,0,0,0,1|0,0,1]=3 382 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [0,1,0,0,0,1|0,0,2]=4 383 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [0,1,0,0,0,1|0,0,2]=4 384 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O CHEBI:61118 [0,1,0,0,0,1|0,0,1]=3 385 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,1,0,0,0,1|0,0,0]=2 386 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,1,0,0,0,1|0,0,1]=3 387 B12R1.226 c1cc(cc(c1)O)\C=C/C(=O)O CHEBI:47926 [0,1,0,0,0,1|0,0,1]=3 388 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:32357 [0,1,0,0,0,1|0,0,1]=3 389 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:47925 [0,1,0,0,0,1|0,0,1]=3 390 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47927 [0,1,0,0,0,1|0,0,2]=4 391 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47928 [0,1,0,0,0,1|0,0,2]=4 392 B12R1.4 CC(=O)Oc1ccc(cc1)C=O CHEBI:86559 [0,2,0,0,0,0|2,0,0]=4 393 B12R1.4 COc1ccc(cc1)CC(=O)O CHEBI:55501 [0,2,0,0,0,0|0,0,0]=2 394 B12R1.19 CC(=O)Nc1ccc(c(c1)N)Cl CHEBI:86568 [0,2,0,0,0,0|2,0,0]=4 395 B12R1.19 c1cc(c(cc1CC(=O)O)Cl)O CHEBI:47106 [0,2,0,0,0,0|0,0,0]=2 396 B12R1.19 c1cc(c(cc1CC(=O)O)O)O CHEBI:41941 [0,2,0,0,0,0|0,0,0]=2 397 B12R1.19 c1cc(c(cc1CC(=O)[O-])O)O CHEBI:17612 [0,2,0,0,0,0|0,0,1]=3 398 B12R1.19 c1cc(c(cc1NC(=O)N)Cl)Cl CHEBI:83464 [0,2,0,0,0,0|2,0,0]=4 399 B12R1.20 c1cc(ccc1C(=O)C(=O)O)O CHEBI:28719 [0,2,0,0,0,0|0,0,1]=3 400 B12R1.20 c1cc(ccc1C(=O)C(=O)[O-])O CHEBI:58586 [0,2,0,0,0,0|0,0,2]=4 401 B12R1.20 c1cc(ccc1C(C(=O)N)N)O CHEBI:58991 [0,2,0,0,0,0|1,0,0]=3 402 B12R1.20 c1cc(ccc1C(C(=O)O)N)O CHEBI:50418 [0,2,0,0,0,0|0,0,0]=2 403 B12R1.20 c1cc(ccc1C(C(=O)O)O)O CHEBI:16388 [0,2,0,0,0,0|0,0,0]=2 404 B12R1.20 c1cc(ccc1C(C(=O)[O-])O)O CHEBI:32804 [0,2,0,0,0,0|0,0,1]=3 405 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)N)O CHEBI:31755 [0,2,0,0,0,0|0,0,0]=2 406 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)O)O CHEBI:32802 [0,2,0,0,0,0|0,0,0]=2 407 B12R1.20 c1cc(ccc1[C@@H](C(=O)[O-])O)O CHEBI:17210 [0,2,0,0,0,0|0,0,1]=3 408 B12R1.20 c1cc(ccc1[C@H](C(=O)O)N)O CHEBI:15695 [0,2,0,0,0,0|0,0,0]=2 409 B12R1.20 c1cc(ccc1[C@H](C(=O)O)O)O CHEBI:32803 [0,2,0,0,0,0|0,0,0]=2 410 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])O)O CHEBI:27996 [0,2,0,0,0,0|0,0,1]=3 411 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])[NH3+])O CHEBI:57475 [0,2,0,0,0,0|0,0,1]=3 412 B12R1.49 COC(=O)Cc1ccc(cc1)O CHEBI:68078 [0,2,0,0,0,0|0,0,0]=2 413 B12R1.106 Cc1ccc(cc1)OS(=O)(=O)O CHEBI:82914 [0,2,0,0,0,0|2,0,0]=4 414 B12R1.106 c1cc(ccc1O)OS(=O)(=O)O CHEBI:71062 [0,2,0,0,0,0|2,0,0]=4 415 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [0,2,0,0,0,0|2,0,0]=4 416 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [0,2,0,0,0,0|0,0,1]=3 417 B12R1.124 c1ccc(c(c1)C(=O)C(=O)O)N CHEBI:83716 [0,2,0,0,0,0|0,0,1]=3 418 B12R1.124 c1ccc(c(c1)C(=O)C(=O)[O-])N CHEBI:82904 [0,2,0,0,0,0|0,0,2]=4 419 B12R1.225 CC(c1cccc(c1)O)C(=O)O CHEBI:131432 [0,2,0,0,0,0|0,0,0]=2 420 B12R1.225 c1cc(cc(c1)O)C(C(=O)O)O CHEBI:86553 [0,2,0,0,0,0|0,0,0]=2 421 B12R1.253 CC(c1ccccc1)(C(=O)O)O CHEBI:50392 [0,2,0,0,0,0|0,0,0]=2 422 B12R1.253 C[C@](c1ccccc1)(C(=O)O)O CHEBI:40741 [0,2,0,0,0,0|0,0,0]=2 423 B12R1.478 CCC(c1ccccc1)C(=O)O CHEBI:86545 [0,2,0,0,0,0|0,0,0]=2 424 B12R1.478 c1ccc(cc1)C(CO)C(=O)O CHEBI:30765 [0,2,0,0,0,0|0,0,0]=2 425 B12R1.478 c1ccc(cc1)C(CO)C(=O)[O-] CHEBI:17000 [0,2,0,0,0,0|0,0,1]=3 426 B12R1.478 c1ccc(cc1)[C@@H](CO)C(=O)O CHEBI:30766 [0,2,0,0,0,0|0,0,0]=2 427 B12R1.478 c1ccc(cc1)[C@H](CO)C(=O)O CHEBI:30767 [0,2,0,0,0,0|0,0,0]=2 428 B12R1.564 c1ccc(cc1)C(N)P(=O)(O)O CHEBI:86535 [0,2,0,0,0,0|1,0,0]=3 429 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,2,0,0,0,0|1,0,0]=3 430 B12R1.50 CCC(=O)Oc1cccc(c1)O CHEBI:65228 [0,2,0,0,0,0|2,0,0]=4 431 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,2,0,0,0,0|2,0,0]=4 432 B12R1.127 c1cc(c(cc1O)CC(=O)O)O CHEBI:44747 [0,2,0,0,0,0|0,0,0]=2 433 B12R1.127 c1cc(c(cc1O)CC(=O)[O-])O CHEBI:16169 [0,2,0,0,0,0|0,0,1]=3 434 B12R1.151 Cc1ccccc1OS(=O)(=O)O CHEBI:133089 [0,2,0,0,0,0|2,0,0]=4 435 B12R1.151 c1ccc(c(c1)N)OS(=O)(=O)O CHEBI:133186 [0,2,0,0,0,0|2,0,0]=4 436 B12R1.151 c1ccc(c(c1)O)OS(=O)(=O)O CHEBI:68505 [0,2,0,0,0,0|2,0,0]=4 437 B12R1.1009 c1cc(c(c(c1)O)CC(=O)O)O CHEBI:952 [0,2,0,0,0,0|0,0,0]=2 438 B12R1.1009 c1cc(c(c(c1)O)CC(=O)[O-])O CHEBI:28440 [0,2,0,0,0,0|0,0,1]=3 439 B12R1.101 CC(=O)Cc1cc(cc(=O)o1)O CHEBI:133952 [0,2,0,0,0,0|2,0,0]=4 440 B12R1.101 c1c([nH]c(=O)[nH]c1=O)CC(=O)O CHEBI:46371 [0,2,0,0,0,0|2,0,0]=4 441 B12R1.101 c1c(cc(cc1O)O)CC(=O)O CHEBI:131431 [0,2,0,0,0,0|0,0,0]=2 442 B12R1.119 c1cc(cc(c1)OS(=O)(=O)O)O CHEBI:71267 [0,2,0,0,0,0|2,0,0]=4 443 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [1,0,0,1,0,0|0,0,1]=3 444 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [1,0,0,1,0,0|0,0,1]=3 445 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [1,0,0,1,0,0|0,0,1]=3 446 B10R2.7 c1cc2c(nc1)nco2 CHEBI:38581 [1,0,0,1,0,0|2,0,0]=4 447 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,1,0,0|1,0,1]=4 448 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,1,0,0|1,0,1]=4 449 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|1,0,0]=3 450 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [1,0,0,1,0,0|1,0,0]=3 451 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [1,0,0,1,0,0|1,0,1]=4 452 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [1,0,0,1,0,0|1,0,1]=4 453 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,1,0,0|0,0,1]=3 454 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,1,0,0|2,0,0]=4 455 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,1,0,0|1,0,0]=3 456 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [1,0,0,1,0,0|1,0,1]=4 457 B10R2.7 c1ccc2c(c1)[n-]cn2 CHEBI:33173 [1,0,0,1,0,0|2,0,0]=4 458 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [1,0,0,1,0,0|2,0,0]=4 459 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|1,0,1]=4 460 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,1,0,0|0,0,1]=3 461 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,1,0,0|0,1,1]=4 462 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,1,0,0|1,0,1]=4 463 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [1,0,0,1,0,0|1,0,0]=3 464 B10R2.7 c1ccc2c(c1)ncs2 CHEBI:45993 [1,0,0,1,0,0|1,1,0]=4 465 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,0,1|0,0,0]=2 466 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,0,1,0,1|1,0,1]=4 467 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,1,0,1|0,0,1]=3 468 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [0,0,0,1,0,1|1,0,1]=4 469 B12R2.24 c1ccc2c(c1)ncc(n2)O CHEBI:38890 [0,0,0,1,0,1|1,0,1]=4 470 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [0,0,0,1,0,1|1,0,1]=4 471 B12R2.606 c1cc2c(cc1Br)oc(=O)[nH]2 CHEBI:77861 [0,1,0,1,0,0|1,0,0]=3 472 B12R2.606 c1cc2c(cc1Cl)nc(o2)O CHEBI:3655 [0,1,0,1,0,0|1,0,1]=4 473 B12R2.606 c1cc2c(cc1O)oc(=O)s2 CHEBI:568021 [0,1,0,1,0,0|1,0,0]=3 474 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,1,0,1,0,0|1,0,1]=4 475 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,1,0,1,0,0|1,0,0]=3 476 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,1,0,1,0,0|1,0,1]=4 477 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,1,0,1,0,0|1,0,0]=3 478 B12R2.18 c1ccc2c(c1)c(c([nH]2)O)O CHEBI:17828 [0,1,0,1,0,0|1,0,1]=4 479 B12R2.32 c1ccc2c(c1)[nH]c(n2)C=O CHEBI:36636 [0,1,0,1,0,0|2,0,0]=4 480 B12R2.95 CC1(Cc2ccccc2O1)C CHEBI:38475 [0,1,0,1,0,0|1,0,1]=4 481 B8R0.8 C\C=C/C=C(/C(=O)O)\O CHEBI:63735 [0,0,1,0,1,0|1,0,1]=4 482 B8R1.8 c1c(nc[nH]1)CC=O CHEBI:27398 [1,0,0,0,1,0|2,0,0]=4 483 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [0,0,0,0,2,0|2,0,0]=4 484 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [0,0,0,0,2,0|2,0,0]=4 485 B8R1.7 c1c[nH]cc1C(=O)O CHEBI:68076 [0,0,0,0,2,0|1,0,0]=3 486 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [0,0,0,0,2,0|1,0,0]=3 487 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [0,0,0,0,2,0|1,0,1]=4 488 B8R1.7 c1cc(oc1)C(=O)O CHEBI:30845 [0,0,0,0,2,0|1,0,0]=3 489 B8R1.7 c1cc(oc1)C(=O)[O-] CHEBI:16739 [0,0,0,0,2,0|1,0,1]=4 490 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [0,0,0,0,2,0|1,0,0]=3 491 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [0,0,0,0,2,0|1,0,1]=4 492 B8R1.7 c1cocc1C(=O)O CHEBI:30846 [0,0,0,0,2,0|1,0,0]=3 493 B8R1.7 c1cocc1C(=O)[O-] CHEBI:30847 [0,0,0,0,2,0|1,0,1]=4 494 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [0,0,0,0,0,2|1,0,0]=3 495 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [0,0,0,0,0,2|1,0,0]=3 496 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [0,0,0,0,0,2|0,0,0]=2 497 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75316 [0,0,0,0,0,2|0,0,1]=3 498 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75317 [0,0,0,0,0,2|0,0,1]=3