0 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [0,0,0,0,0,0|1,0,0]=1 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|1,0,0]=1 3 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [0,0,0,0,0,0|0,0,0]=0 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|3,0,0]=3 12 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [0,0,0,0,0,0|2,0,0]=2 13 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [0,0,0,0,0,0|2,0,0]=2 14 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [0,0,0,0,0,0|2,0,0]=2 15 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [0,0,0,0,0,0|2,0,0]=2 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|0,0,1]=2 20 B9R1.8 c1c(cncn1)NC=O CHEBI:35877 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.8 c1ccc(cc1)C#[N+][O-] CHEBI:37829 [1,0,0,0,0,0|2,0,1]=4 22 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [1,0,0,0,0,0|2,0,1]=4 23 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [1,0,0,0,0,0|1,0,0]=2 24 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,0,0,0,0,0|2,0,1]=4 25 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,0,0,0,0,0|1,0,2]=4 26 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,0,0,0,0,0|2,0,1]=4 27 B9R1.8 c1ccc(cc1)N=C=O CHEBI:53806 [1,0,0,0,0,0|1,0,1]=3 28 B9R1.8 c1ccc(cc1)N=C=S CHEBI:85103 [1,0,0,0,0,0|1,1,1]=4 29 B9R1.8 c1ccc(cc1)NC=O CHEBI:42416 [1,0,0,0,0,0|1,0,0]=2 30 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [1,0,0,0,0,0|1,0,1]=3 31 B11R1.20 CC(=O)N=C1C=CC(=O)C=C1 CHEBI:29132 [0,1,0,0,0,0|1,0,0]=2 32 B11R1.20 CC(=O)Nc1ccc(cc1)Cl CHEBI:116915 [0,1,0,0,0,0|1,0,0]=2 33 B11R1.20 CC(=O)Nc1ccc(cc1)O CHEBI:46195 [0,1,0,0,0,0|1,0,0]=2 34 B11R1.20 CC(=O)Oc1ccc(cc1)O CHEBI:31128 [0,1,0,0,0,0|0,0,0]=1 35 B11R1.20 c1cc(ccc1CC(=O)O)Cl CHEBI:30749 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.20 c1cc(ccc1CC(=O)O)O CHEBI:18101 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.20 c1cc(ccc1CC(=O)[O-])Cl CHEBI:16237 [0,1,0,0,0,0|2,0,0]=3 38 B11R1.20 c1cc(ccc1CC(=O)[O-])O CHEBI:48999 [0,1,0,0,0,0|2,0,0]=3 39 B11R1.20 c1cc(ccc1NC(=S)N)Br CHEBI:34391 [0,1,0,0,0,0|2,1,0]=4 40 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,1,0,0,0,0|1,0,0]=2 41 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [0,1,0,0,0,0|2,0,1]=4 42 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [0,1,0,0,0,0|1,0,2]=4 43 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [0,1,0,0,0,0|2,0,0]=3 44 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [0,1,0,0,0,0|2,0,1]=4 45 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [0,1,0,0,0,0|2,0,0]=3 46 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [0,1,0,0,0,0|2,0,0]=3 47 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,1,0,0,0,0|2,0,0]=3 48 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,1,0,0,0,0|2,0,0]=3 49 B11R1.36 c1ccc(cc1)C(C(=O)O)N CHEBI:55484 [0,1,0,0,0,0|2,0,0]=3 50 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [0,1,0,0,0,0|2,0,0]=3 51 B11R1.36 c1ccc(cc1)C(C(=O)[O-])O CHEBI:25147 [0,1,0,0,0,0|2,0,0]=3 52 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)N CHEBI:439819 [0,1,0,0,0,0|2,0,0]=3 53 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [0,1,0,0,0,0|2,0,0]=3 54 B11R1.36 c1ccc(cc1)[C@@H](C(=O)[O-])O CHEBI:17756 [0,1,0,0,0,0|2,0,0]=3 55 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [0,1,0,0,0,0|2,0,0]=3 56 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)N CHEBI:44962 [0,1,0,0,0,0|2,0,0]=3 57 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [0,1,0,0,0,0|2,0,0]=3 58 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])O CHEBI:32382 [0,1,0,0,0,0|2,0,0]=3 59 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])[NH3+] CHEBI:77399 [0,1,0,0,0,0|2,0,0]=3 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|2,0,1]=4 64 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [0,1,0,0,0,0|2,0,1]=4 65 B11R1.86 CC(C)Oc1ccccc1O CHEBI:38547 [0,1,0,0,0,0|1,0,1]=3 66 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [0,1,0,0,0,0|2,0,0]=3 67 B11R1.86 c1ccc(c(c1)CC(=O)[O-])O CHEBI:62423 [0,1,0,0,0,0|2,0,0]=3 68 B11R1.157 CC(=O)Nc1cccc(c1)O CHEBI:76987 [0,1,0,0,0,0|1,0,0]=2 69 B11R1.157 CC(=O)Oc1cccc(c1)O CHEBI:29672 [0,1,0,0,0,0|0,0,0]=1 70 B11R1.157 Cc1cccc(c1)CC(=O)O CHEBI:88356 [0,1,0,0,0,0|2,0,0]=3 71 B11R1.157 c1cc(cc(c1)O)CC(=O)O CHEBI:17445 [0,1,0,0,0,0|2,0,0]=3 72 B11R1.157 c1cc(cc(c1)O)CC(=O)[O-] CHEBI:58149 [0,1,0,0,0,0|2,0,0]=3 73 B11R1.509 CC(C)(Cc1ccccc1)N CHEBI:8080 [0,1,0,0,0,0|2,0,1]=4 74 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50506 [0,1,0,0,0,0|2,0,1]=4 75 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50508 [0,1,0,0,0,0|2,0,1]=4 76 B11R1.509 CS(=Nc1ccccc1)(=O)C CHEBI:47831 [0,1,0,0,0,0|2,0,0]=3 77 B11R1.509 c1cc(cnc1)OS(=O)(=O)O CHEBI:133559 [0,1,0,0,0,0|3,0,0]=4 78 B11R1.509 c1cc(cnc1)OS(=O)(=O)[O-] CHEBI:133560 [0,1,0,0,0,0|3,0,0]=4 79 B11R1.509 c1ccc(cc1)CS(=O)(=O)F CHEBI:8102 [0,1,0,0,0,0|3,0,0]=4 80 B11R1.509 c1ccc(cc1)NS(=O)(=O)O CHEBI:61691 [0,1,0,0,0,0|3,0,0]=4 81 B11R1.509 c1ccc(cc1)NS(=O)(=O)[O-] CHEBI:3024 [0,1,0,0,0,0|3,0,0]=4 82 B11R1.509 c1ccc(cc1)OP(=O)(O)O CHEBI:37548 [0,1,0,0,0,0|2,0,0]=3 83 B11R1.509 c1ccc(cc1)OS(=O)(=O)O CHEBI:27905 [0,1,0,0,0,0|2,0,0]=3 84 B11R1.509 c1ccc(cc1)OS(=O)(=O)[O-] CHEBI:85289 [0,1,0,0,0,0|2,0,0]=3 85 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [0,0,0,1,0,0|2,0,1]=4 86 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [0,0,0,1,0,0|2,0,1]=4 87 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [0,0,0,1,0,0|2,0,1]=4 88 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [0,0,0,1,0,0|2,0,1]=4 89 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [0,0,0,1,0,0|2,0,1]=4 90 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [0,0,0,1,0,0|2,0,1]=4 91 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [0,0,0,1,0,0|2,0,1]=4 92 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [0,0,0,1,0,0|2,0,0]=3 93 B11R2.10 Cc1nc2ccccc2o1 CHEBI:51603 [0,0,0,1,0,0|1,0,0]=2 94 B11R2.10 c1cc2c([nH]c(=O)o2)nc1 CHEBI:38580 [0,0,0,1,0,0|2,0,0]=3 95 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [0,0,0,1,0,0|1,0,1]=3 96 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [0,0,0,1,0,0|1,0,0]=2 97 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [0,0,0,1,0,0|1,0,0]=2 98 B11R2.10 c1ccc2c(c1)[nH]c(n2)N CHEBI:27822 [0,0,0,1,0,0|3,0,0]=4 99 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [0,0,0,1,0,0|2,0,1]=4 100 B11R2.10 c1ccc2c(c1)nc(s2)O CHEBI:115196 [0,0,0,1,0,0|1,1,1]=4 101 B11R2.10 c1ccc2c(c1)nc(s2)S CHEBI:34292 [0,0,0,1,0,0|1,2,0]=4 102 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [0,0,0,0,1,0|2,0,1]=4 103 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [0,0,0,0,1,0|1,0,2]=4 104 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [0,0,0,0,1,0|0,0,2]=3 105 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [0,0,0,0,1,0|0,0,0]=1 106 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [0,0,0,0,1,0|1,0,1]=3 107 B9R1.6 CC(c1ccccc1)N CHEBI:670 [0,0,0,0,1,0|1,0,1]=3 108 B9R1.6 CC(c1ccccc1)O CHEBI:669 [0,0,0,0,1,0|0,0,2]=3 109 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [0,0,0,0,1,0|2,0,0]=3 110 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [0,0,0,0,1,0|2,0,0]=3 111 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [0,0,0,0,1,0|1,0,1]=3 112 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [0,0,0,0,1,0|0,0,2]=3 113 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [0,0,0,0,1,0|1,0,1]=3 114 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [0,0,0,0,1,0|0,0,2]=3 115 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [0,0,0,0,1,0|1,0,1]=3 116 B9R1.6 c1cc(cnc1)C(=O)N CHEBI:17154 [0,0,0,0,1,0|2,0,0]=3 117 B9R1.6 c1cc(cnc1)C(=O)O CHEBI:15940 [0,0,0,0,1,0|2,0,0]=3 118 B9R1.6 c1cc(cnc1)C(=O)[O-] CHEBI:32544 [0,0,0,0,1,0|2,0,0]=3 119 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [0,0,0,0,1,0|2,0,0]=3 120 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [0,0,0,0,1,0|1,0,0]=2 121 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [0,0,0,0,1,0|1,0,0]=2 122 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:113455 [0,0,0,0,1,0|1,0,0]=2 123 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:16150 [0,0,0,0,1,0|1,0,0]=2 124 B9R1.6 c1ccc(cc1)S(=N)N CHEBI:37828 [0,0,0,0,1,0|3,0,0]=4 125 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [0,0,0,0,1,0|2,0,0]=3 126 B9R1.6 c1ccc(cc1)S(=O)[O-] CHEBI:38100 [0,0,0,0,1,0|2,0,0]=3 127 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [0,0,0,0,1,0|2,0,1]=4 128 B9R1.6 c1ccc(cc1)[N+](=O)[O-] CHEBI:27798 [0,0,0,0,1,0|2,0,0]=3 129 B9R1.6 c1ccnc(c1)C(=O)N CHEBI:8200 [0,0,0,0,1,0|2,0,0]=3 130 B9R1.6 c1ccnc(c1)C(=O)O CHEBI:28747 [0,0,0,0,1,0|2,0,0]=3 131 B9R1.6 c1ccnc(c1)C(=O)[O-] CHEBI:38184 [0,0,0,0,1,0|2,0,0]=3 132 B9R1.6 c1cnc(cn1)C(=O)N CHEBI:45285 [0,0,0,0,1,0|3,0,0]=4 133 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [0,0,0,0,1,0|3,0,0]=4 134 B9R1.6 c1cnc(cn1)C(=O)[O-] CHEBI:71266 [0,0,0,0,1,0|3,0,0]=4 135 B9R1.6 c1cnccc1C(=O)N CHEBI:6031 [0,0,0,0,1,0|2,0,0]=3 136 B9R1.6 c1cnccc1C(=O)O CHEBI:6032 [0,0,0,0,1,0|2,0,0]=3 137 B9R1.13 c1cc(sc1)CC(=O)O CHEBI:45807 [0,0,0,0,1,0|3,0,0]=4 138 B9R1.13 c1cc(sc1)CC(=O)[O-] CHEBI:32403 [0,0,0,0,1,0|3,0,0]=4 139 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,0,0,0,0,1|1,0,0]=2 140 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,0,0,0,0,1|0,0,0]=1 141 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,0,0,0,0,1|0,0,0]=1 142 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,0,0,0,0,1|1,0,0]=2 143 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,0,0,0,0,1|1,0,0]=2 144 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,0,0,0,0,1|1,0,0]=2 145 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [0,0,0,0,0,1|2,0,0]=3 146 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,0,0,0,0,1|2,0,0]=3 147 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,0,0,0,0,1|2,0,0]=3 148 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [0,0,0,0,0,1|2,0,0]=3 149 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [0,0,0,0,0,1|1,0,0]=2 150 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [0,0,0,0,0,1|1,0,0]=2 151 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,0,0,0,0,1|2,0,0]=3 152 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,0,0,0,0,1|2,0,0]=3 153 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,0,0,0,0,1|2,0,0]=3 154 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,0,0,0,0,1|2,0,0]=3 155 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,0,0,0,0,1|2,0,0]=3 156 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,0,0,0,0,1|2,0,0]=3 157 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,0,0,0,0,1|2,0,0]=3 158 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,0,0,0,0,1|2,0,0]=3 159 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,0,0,0,0,1|2,0,0]=3 160 B8R0.7 C=C\C=C\C=C/C(=O)O CHEBI:50487 [1,0,1,0,0,0|1,0,0]=3 161 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50483 [1,0,1,0,0,0|1,0,0]=3 162 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50484 [1,0,1,0,0,0|1,0,0]=3 163 B8R1.2 C=Cc1ccccc1 CHEBI:27452 [2,0,0,0,0,0|0,0,1]=3 164 B8R1.2 CCc1ccccc1 CHEBI:16101 [2,0,0,0,0,0|0,0,1]=3 165 B8R1.2 CNc1ccccc1 CHEBI:15733 [2,0,0,0,0,0|1,0,0]=3 166 B8R1.2 COC1=CC#CC=C1 CHEBI:33831 [2,0,0,0,0,0|0,0,2]=4 167 B8R1.2 COC1=CC=CC#C1 CHEBI:33826 [2,0,0,0,0,0|0,0,2]=4 168 B8R1.2 COc1ccccc1 CHEBI:16579 [2,0,0,0,0,0|0,0,0]=2 169 B8R1.2 [C-]#[N+]c1ccccc1 CHEBI:29367 [2,0,0,0,0,0|1,0,1]=4 170 B8R1.2 c1cc(cnc1)C=O CHEBI:28345 [2,0,0,0,0,0|1,0,0]=3 171 B8R1.2 c1ccc(cc1)C#N CHEBI:27991 [2,0,0,0,0,0|1,0,1]=4 172 B8R1.2 c1ccc(cc1)C=O CHEBI:17169 [2,0,0,0,0,0|0,0,0]=2 173 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [2,0,0,0,0,0|1,0,1]=4 174 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [2,0,0,0,0,0|1,0,1]=4 175 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [2,0,0,0,0,0|1,0,1]=4 176 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [2,0,0,0,0,0|0,0,2]=4 177 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [2,0,0,0,0,0|1,0,1]=4 178 B8R1.2 c1ccc(cc1)N=O CHEBI:27986 [2,0,0,0,0,0|1,0,0]=3 179 B8R1.2 c1ccc(cc1)NN CHEBI:27924 [2,0,0,0,0,0|2,0,0]=4 180 B8R1.2 c1ccc(cc1)NO CHEBI:28902 [2,0,0,0,0,0|1,0,1]=4 181 B8R1.2 c1ccc(cc1)SO CHEBI:37866 [2,0,0,0,0,0|0,1,1]=4 182 B8R1.2 c1ccc(cc1)[As]=O CHEBI:75253 [2,0,0,0,0,0|1,0,0]=3 183 B8R1.2 c1ccc(cc1)[Mg]Br CHEBI:51238 [2,0,0,0,0,0|2,0,0]=4 184 B8R1.2 c1ccc(cc1)[Mg]Cl CHEBI:51490 [2,0,0,0,0,0|2,0,0]=4 185 B8R1.2 c1ccc(cc1)[N+]#N CHEBI:64466 [2,0,0,0,0,0|2,0,0]=4 186 B8R1.2 c1ccnc(c1)C=O CHEBI:73012 [2,0,0,0,0,0|1,0,0]=3 187 B10R1.1 C=CCc1ccc(cc1)O CHEBI:50158 [1,1,0,0,0,0|1,0,1]=4 188 B10R1.1 CCOc1ccc(cc1)N CHEBI:85505 [1,1,0,0,0,0|0,0,1]=3 189 B10R1.1 COCc1ccc(cc1)O CHEBI:133885 [1,1,0,0,0,0|2,0,0]=4 190 B10R1.1 C\C=C\c1ccc(cc1)O CHEBI:73343 [1,1,0,0,0,0|1,0,0]=3 191 B10R1.1 Cc1ccc(cc1)N=C=O CHEBI:53732 [1,1,0,0,0,0|1,0,1]=4 192 B10R1.1 c1cc(ccc1CC=O)O CHEBI:15621 [1,1,0,0,0,0|1,0,0]=3 193 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,1,0,0,0,0|1,0,1]=4 194 B10R1.4 Cc1ccccc1N=C=O CHEBI:60099 [1,1,0,0,0,0|1,0,1]=4 195 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,1,0,0,0,0|1,0,1]=4 196 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,1,0,0,0,0|1,0,1]=4 197 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,1,0,0,0,0|1,0,1]=4 198 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,1,0,0,0,0|1,0,1]=4 199 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [1,1,0,0,0,0|2,0,0]=4 200 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,1,0,0,0,0|1,0,1]=4 201 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,1,0,0,0,0|1,0,0]=3 202 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,1,0,0,0,0|1,0,1]=4 203 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,1,0,0,0,0|1,0,1]=4 204 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,1,0,0,0,0|1,0,1]=4 205 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,1,0,0,0,0|0,0,1]=3 206 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [1,1,0,0,0,0|1,0,0]=3 207 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [1,1,0,0,0,0|1,0,0]=3 208 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [1,1,0,0,0,0|1,0,0]=3 209 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [1,1,0,0,0,0|1,0,0]=3 210 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [0,1,0,0,1,0|0,0,0]=2 211 B10R1.13 CC(C)c1ccc(cc1)N CHEBI:43405 [0,1,0,0,1,0|1,0,1]=4 212 B10R1.13 CC(c1ccc(cc1)O)O CHEBI:31042 [0,1,0,0,1,0|0,0,2]=4 213 B10R1.13 CN(C)c1ccc(cc1)N CHEBI:15783 [0,1,0,0,1,0|2,0,0]=4 214 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [0,1,0,0,1,0|1,0,0]=3 215 B10R1.13 Cc1ccc(cc1)C(=O)O CHEBI:36635 [0,1,0,0,1,0|1,0,0]=3 216 B10R1.13 Cc1ccc(cc1)C(=O)[O-] CHEBI:28856 [0,1,0,0,1,0|1,0,0]=3 217 B10R1.13 Cc1ccc(cc1)C(C)C CHEBI:28768 [0,1,0,0,1,0|1,0,1]=4 218 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] CHEBI:35227 [0,1,0,0,1,0|2,0,0]=4 219 B10R1.13 c1cc(ccc1C(=O)Cl)Cl CHEBI:60716 [0,1,0,0,1,0|1,0,0]=3 220 B10R1.13 c1cc(ccc1C(=O)O)Br CHEBI:60698 [0,1,0,0,1,0|1,0,0]=3 221 B10R1.13 c1cc(ccc1C(=O)O)Cl CHEBI:30747 [0,1,0,0,1,0|1,0,0]=3 222 B10R1.13 c1cc(ccc1C(=O)O)F CHEBI:20364 [0,1,0,0,1,0|1,0,0]=3 223 B10R1.13 c1cc(ccc1C(=O)O)N CHEBI:30753 [0,1,0,0,1,0|1,0,0]=3 224 B10R1.13 c1cc(ccc1C(=O)O)O CHEBI:30763 [0,1,0,0,1,0|1,0,0]=3 225 B10R1.13 c1cc(ccc1C(=O)O)[Hg] CHEBI:28886 [0,1,0,0,1,0|1,0,0]=3 226 B10R1.13 c1cc(ccc1C(=O)[O-])Cl CHEBI:17861 [0,1,0,0,1,0|1,0,0]=3 227 B10R1.13 c1cc(ccc1C(=O)[O-])F CHEBI:27893 [0,1,0,0,1,0|1,0,0]=3 228 B10R1.13 c1cc(ccc1C(=O)[O-])N CHEBI:17836 [0,1,0,0,1,0|1,0,0]=3 229 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:113449 [0,1,0,0,1,0|1,0,0]=3 230 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:17879 [0,1,0,0,1,0|1,0,0]=3 231 B10R1.13 c1cc(ccc1C(=O)[O-])[Hg] CHEBI:20435 [0,1,0,0,1,0|1,0,0]=3 232 B10R1.13 c1cc(ccc1N)[N+](=O)[O-] CHEBI:17064 [0,1,0,0,1,0|2,0,0]=4 233 B10R1.13 c1cc(ccc1[N+](=O)[O-])O CHEBI:16836 [0,1,0,0,1,0|2,0,0]=4 234 B10R1.13 c1cc(ccc1[N+](=O)[O-])[O-] CHEBI:57917 [0,1,0,0,1,0|2,0,0]=4 235 B10R1.13 c1cc(ncc1C(=O)N)N CHEBI:74514 [0,1,0,0,1,0|2,0,0]=4 236 B10R1.13 c1cc(ncc1C(=O)O)N CHEBI:68583 [0,1,0,0,1,0|2,0,0]=4 237 B10R1.13 c1cc(ncc1C(=O)O)O CHEBI:16168 [0,1,0,0,1,0|2,0,0]=4 238 B10R1.13 c1cc(ncc1C(=O)[O-])O CHEBI:57664 [0,1,0,0,1,0|2,0,0]=4 239 B10R1.28 CC(C)(c1ccccc1)O CHEBI:131607 [0,1,0,0,1,0|0,0,2]=4 240 B10R1.28 CN(=O)(C)c1ccccc1 CHEBI:17735 [0,1,0,0,1,0|1,0,0]=3 241 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85062 [0,1,0,0,1,0|2,0,0]=4 242 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85318 [0,1,0,0,1,0|2,0,0]=4 243 B10R1.28 c1ccc(cc1)S(=O)(=O)O CHEBI:64455 [0,1,0,0,1,0|2,0,0]=4 244 B10R1.28 c1ccc(cc1)S(=O)(=O)[O-] CHEBI:64457 [0,1,0,0,1,0|2,0,0]=4 245 B10R1.28 c1ccc(cc1)[As](=O)(O)O CHEBI:29851 [0,1,0,0,1,0|2,0,0]=4 246 B10R1.28 c1ccc(cc1)[As](=O)(O)[O-] CHEBI:64449 [0,1,0,0,1,0|2,0,0]=4 247 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [0,1,0,0,1,0|0,0,0]=2 248 B10R1.61 CC(C)c1ccccc1O CHEBI:38506 [0,1,0,0,1,0|1,0,1]=4 249 B10R1.61 Cc1c(cccn1)C(=O)N CHEBI:68440 [0,1,0,0,1,0|2,0,0]=4 250 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [0,1,0,0,1,0|1,0,0]=3 251 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [0,1,0,0,1,0|1,0,0]=3 252 B10R1.61 Cc1ccccc1C(=O)[O-] CHEBI:28872 [0,1,0,0,1,0|1,0,0]=3 253 B10R1.61 Cc1ccccc1[N+](=O)[O-] CHEBI:33098 [0,1,0,0,1,0|2,0,0]=4 254 B10R1.61 c1cc(c(nc1)C(=O)O)O CHEBI:64342 [0,1,0,0,1,0|2,0,0]=4 255 B10R1.61 c1cc(c(nc1)N)C(=O)O CHEBI:68572 [0,1,0,0,1,0|2,0,0]=4 256 B10R1.61 c1ccc(c(c1)C(=O)Cl)Cl CHEBI:60719 [0,1,0,0,1,0|1,0,0]=3 257 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [0,1,0,0,1,0|1,0,0]=3 258 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [0,1,0,0,1,0|1,0,0]=3 259 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [0,1,0,0,1,0|1,0,0]=3 260 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [0,1,0,0,1,0|1,0,0]=3 261 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [0,1,0,0,1,0|1,0,0]=3 262 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [0,1,0,0,1,0|1,0,0]=3 263 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [0,1,0,0,1,0|1,0,0]=3 264 B10R1.61 c1ccc(c(c1)C(=O)[O-])Cl CHEBI:28303 [0,1,0,0,1,0|1,0,0]=3 265 B10R1.61 c1ccc(c(c1)C(=O)[O-])F CHEBI:27839 [0,1,0,0,1,0|1,0,0]=3 266 B10R1.61 c1ccc(c(c1)C(=O)[O-])I CHEBI:59122 [0,1,0,0,1,0|1,0,0]=3 267 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [0,1,0,0,1,0|1,0,0]=3 268 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [0,1,0,0,1,0|1,0,0]=3 269 B10R1.61 c1ccc(c(c1)C(=O)[O-])S CHEBI:59127 [0,1,0,0,1,0|1,0,0]=3 270 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [0,1,0,0,1,0|1,1,0]=4 271 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [0,1,0,0,1,0|2,0,0]=4 272 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])[O-] CHEBI:57703 [0,1,0,0,1,0|2,0,0]=4 273 B10R1.61 c1cncc(c1N)C(=O)O CHEBI:68577 [0,1,0,0,1,0|2,0,0]=4 274 B10R1.113 C[n+]1cccc(c1)C(=O)N CHEBI:16797 [0,1,0,0,1,0|2,0,0]=4 275 B10R1.113 C[n+]1cccc(c1)C(=O)O CHEBI:50521 [0,1,0,0,1,0|2,0,0]=4 276 B10R1.113 C[n+]1cccc(c1)C(=O)[O-] CHEBI:18123 [0,1,0,0,1,0|2,0,0]=4 277 B10R1.113 Cc1cccc(c1)C(=O)O CHEBI:10589 [0,1,0,0,1,0|1,0,0]=3 278 B10R1.113 Cc1cccc(c1)C(=O)[O-] CHEBI:28795 [0,1,0,0,1,0|1,0,0]=3 279 B10R1.113 Cc1cccc(c1)[N+](=O)[O-] CHEBI:39931 [0,1,0,0,1,0|2,0,0]=4 280 B10R1.113 c1c(cncc1N)C(=O)O CHEBI:68578 [0,1,0,0,1,0|2,0,0]=4 281 B10R1.113 c1cc(cc(c1)Cl)C(=O)O CHEBI:49410 [0,1,0,0,1,0|1,0,0]=3 282 B10R1.113 c1cc(cc(c1)Cl)C(=O)[O-] CHEBI:19984 [0,1,0,0,1,0|1,0,0]=3 283 B10R1.113 c1cc(cc(c1)F)C(=O)O CHEBI:20021 [0,1,0,0,1,0|1,0,0]=3 284 B10R1.113 c1cc(cc(c1)F)C(=O)[O-] CHEBI:28665 [0,1,0,0,1,0|1,0,0]=3 285 B10R1.113 c1cc(cc(c1)I)[N+](=O)[O-] CHEBI:67123 [0,1,0,0,1,0|2,0,0]=4 286 B10R1.113 c1cc(cc(c1)N)C(=O)N CHEBI:64042 [0,1,0,0,1,0|1,0,0]=3 287 B10R1.113 c1cc(cc(c1)N)C(=O)O CHEBI:42682 [0,1,0,0,1,0|1,0,0]=3 288 B10R1.113 c1cc(cc(c1)N)C(=O)[O-] CHEBI:30761 [0,1,0,0,1,0|1,0,0]=3 289 B10R1.113 c1cc(cc(c1)O)C(=O)O CHEBI:30764 [0,1,0,0,1,0|1,0,0]=3 290 B10R1.113 c1cc(cc(c1)O)C(=O)[O-] CHEBI:16193 [0,1,0,0,1,0|1,0,0]=3 291 B10R1.113 c1cc(cc(c1)O)[N+](=O)[O-] CHEBI:34346 [0,1,0,0,1,0|2,0,0]=4 292 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [0,1,0,0,0,1|1,0,0]=3 293 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [0,1,0,0,0,1|1,0,0]=3 294 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [0,1,0,0,0,1|2,0,0]=4 295 B12R1.21 c1cc(ccc1CCC(=O)[O-])O CHEBI:16331 [0,1,0,0,0,1|2,0,0]=4 296 B12R1.21 c1cc(ccc1NCC(=O)O)O CHEBI:55443 [0,1,0,0,0,1|2,0,0]=4 297 B12R1.21 c1cc(ccc1OCC(=O)O)Cl CHEBI:1808 [0,1,0,0,0,1|1,0,0]=3 298 B12R1.21 c1cc(ccc1OCC(=O)[O-])Cl CHEBI:28739 [0,1,0,0,0,1|1,0,0]=3 299 B12R1.21 c1cc(ccc1\C=C/C(=O)O)O CHEBI:17450 [0,1,0,0,0,1|2,0,0]=4 300 B12R1.21 c1cc(ccc1\C=C/C(=O)[O-])O CHEBI:58152 [0,1,0,0,0,1|2,0,0]=4 301 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl CHEBI:61116 [0,1,0,0,0,1|2,0,0]=4 302 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:32374 [0,1,0,0,0,1|2,0,0]=4 303 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:36090 [0,1,0,0,0,1|2,0,0]=4 304 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:12876 [0,1,0,0,0,1|2,0,0]=4 305 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:32373 [0,1,0,0,0,1|2,0,0]=4 306 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,1,0,0,0,1|2,0,0]=4 307 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [0,1,0,0,0,1|2,0,0]=4 308 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,1,0,0,0,1|2,0,0]=4 309 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,1,0,0,0,1|2,0,0]=4 310 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,1,0,0,0,1|2,0,0]=4 311 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,1,0,0,0,1|2,0,0]=4 312 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,1,0,0,0,1|2,0,0]=4 313 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,1,0,0,0,1|2,0,0]=4 314 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,1,0,0,0,1|2,0,0]=4 315 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,1,0,0,0,1|2,0,0]=4 316 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,1,0,0,0,1|2,0,0]=4 317 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,1,0,0,0,1|2,0,0]=4 318 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,1,0,0,0,1|2,0,0]=4 319 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,1,0,0,0,1|2,0,0]=4 320 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,1,0,0,0,1|2,0,0]=4 321 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [0,1,0,0,0,1|2,0,0]=4 322 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,1,0,0,0,1|2,0,0]=4 323 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,1,0,0,0,1|2,0,0]=4 324 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,1,0,0,0,1|2,0,0]=4 325 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,1,0,0,0,1|2,0,0]=4 326 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,1,0,0,0,1|2,0,0]=4 327 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [0,1,0,0,0,1|2,0,0]=4 328 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,0,1|0,0,0]=2 329 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,1,0,0,0,1|2,0,0]=4 330 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,1,0,0,0,1|2,0,0]=4 331 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,1,0,0,0,1|2,0,0]=4 332 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,1,0,0,0,1|2,0,0]=4 333 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,1,0,0,0,1|2,0,0]=4 334 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,1,0,0,0,1|2,0,0]=4 335 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,1,0,0,0,1|2,0,0]=4 336 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,1,0,0,0,1|2,0,0]=4 337 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,1,0,0,0,1|2,0,0]=4 338 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,1,0,0,0,1|2,0,0]=4 339 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,1,0,0,0,1|2,0,0]=4 340 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,1,0,0,0,1|2,0,0]=4 341 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,1,0,0,0,1|2,0,0]=4 342 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [0,1,0,0,0,1|2,0,0]=4 343 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,1,0,0,0,1|2,0,0]=4 344 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,1,0,0,0,1|2,0,0]=4 345 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,1,0,0,0,1|2,0,0]=4 346 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [0,1,0,0,0,1|2,0,0]=4 347 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,1,0,0,0,1|2,0,0]=4 348 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,1,0,0,0,1|2,0,0]=4 349 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [0,1,0,0,0,1|2,0,0]=4 350 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [0,1,0,0,0,1|2,0,0]=4 351 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O CHEBI:61118 [0,1,0,0,0,1|2,0,0]=4 352 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,1,0,0,0,1|2,0,0]=4 353 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,1,0,0,0,1|2,0,0]=4 354 B12R1.226 c1cc(cc(c1)O)\C=C/C(=O)O CHEBI:47926 [0,1,0,0,0,1|2,0,0]=4 355 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:32357 [0,1,0,0,0,1|2,0,0]=4 356 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:47925 [0,1,0,0,0,1|2,0,0]=4 357 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47927 [0,1,0,0,0,1|2,0,0]=4 358 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47928 [0,1,0,0,0,1|2,0,0]=4 359 B12R1.891 C[Si](C)(C)OCc1ccccc1 CHEBI:76351 [0,1,0,0,0,1|1,1,0]=4 360 B12R1.4 CC(=O)Oc1ccc(cc1)C=O CHEBI:86559 [0,2,0,0,0,0|0,0,0]=2 361 B12R1.4 COc1ccc(cc1)CC(=O)O CHEBI:55501 [0,2,0,0,0,0|2,0,0]=4 362 B12R1.19 CC(=O)Nc1ccc(c(c1)N)Cl CHEBI:86568 [0,2,0,0,0,0|1,0,0]=3 363 B12R1.19 c1cc(c(cc1CC(=O)O)Cl)O CHEBI:47106 [0,2,0,0,0,0|2,0,0]=4 364 B12R1.19 c1cc(c(cc1CC(=O)O)O)O CHEBI:41941 [0,2,0,0,0,0|2,0,0]=4 365 B12R1.19 c1cc(c(cc1CC(=O)[O-])O)O CHEBI:17612 [0,2,0,0,0,0|2,0,0]=4 366 B12R1.19 c1cc(c(cc1NC(=O)N)Cl)Cl CHEBI:83464 [0,2,0,0,0,0|2,0,0]=4 367 B12R1.20 c1cc(ccc1C(=O)C(=O)O)O CHEBI:28719 [0,2,0,0,0,0|2,0,0]=4 368 B12R1.20 c1cc(ccc1C(=O)C(=O)[O-])O CHEBI:58586 [0,2,0,0,0,0|2,0,0]=4 369 B12R1.20 c1cc(ccc1C(C(=O)N)N)O CHEBI:58991 [0,2,0,0,0,0|2,0,0]=4 370 B12R1.20 c1cc(ccc1C(C(=O)O)N)O CHEBI:50418 [0,2,0,0,0,0|2,0,0]=4 371 B12R1.20 c1cc(ccc1C(C(=O)O)O)O CHEBI:16388 [0,2,0,0,0,0|2,0,0]=4 372 B12R1.20 c1cc(ccc1C(C(=O)[O-])O)O CHEBI:32804 [0,2,0,0,0,0|2,0,0]=4 373 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)N)O CHEBI:31755 [0,2,0,0,0,0|2,0,0]=4 374 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)O)O CHEBI:32802 [0,2,0,0,0,0|2,0,0]=4 375 B12R1.20 c1cc(ccc1[C@@H](C(=O)[O-])O)O CHEBI:17210 [0,2,0,0,0,0|2,0,0]=4 376 B12R1.20 c1cc(ccc1[C@H](C(=O)O)N)O CHEBI:15695 [0,2,0,0,0,0|2,0,0]=4 377 B12R1.20 c1cc(ccc1[C@H](C(=O)O)O)O CHEBI:32803 [0,2,0,0,0,0|2,0,0]=4 378 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])O)O CHEBI:27996 [0,2,0,0,0,0|2,0,0]=4 379 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])[NH3+])O CHEBI:57475 [0,2,0,0,0,0|2,0,0]=4 380 B12R1.49 COC(=O)Cc1ccc(cc1)O CHEBI:68078 [0,2,0,0,0,0|1,0,0]=3 381 B12R1.106 Cc1ccc(cc1)OS(=O)(=O)O CHEBI:82914 [0,2,0,0,0,0|2,0,0]=4 382 B12R1.106 Cc1ccc(cc1)OS(=O)(=O)[O-] CHEBI:133670 [0,2,0,0,0,0|2,0,0]=4 383 B12R1.106 c1cc(ccc1O)OS(=O)(=O)O CHEBI:71062 [0,2,0,0,0,0|2,0,0]=4 384 B12R1.106 c1cc(ccc1O)OS(=O)(=O)[O-] CHEBI:133073 [0,2,0,0,0,0|2,0,0]=4 385 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [0,2,0,0,0,0|2,0,0]=4 386 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [0,2,0,0,0,0|1,0,0]=3 387 B12R1.124 c1ccc(c(c1)C(=O)C(=O)O)N CHEBI:83716 [0,2,0,0,0,0|2,0,0]=4 388 B12R1.124 c1ccc(c(c1)C(=O)C(=O)[O-])N CHEBI:82904 [0,2,0,0,0,0|2,0,0]=4 389 B12R1.225 CC(c1cccc(c1)O)C(=O)O CHEBI:131432 [0,2,0,0,0,0|2,0,0]=4 390 B12R1.225 c1cc(cc(c1)O)C(C(=O)O)O CHEBI:86553 [0,2,0,0,0,0|2,0,0]=4 391 B12R1.253 CC(c1ccccc1)(C(=O)O)O CHEBI:50392 [0,2,0,0,0,0|2,0,0]=4 392 B12R1.253 C[C@](c1ccccc1)(C(=O)O)O CHEBI:40741 [0,2,0,0,0,0|2,0,0]=4 393 B12R1.478 CCC(c1ccccc1)C(=O)O CHEBI:86545 [0,2,0,0,0,0|2,0,0]=4 394 B12R1.478 c1ccc(cc1)C(CO)C(=O)O CHEBI:30765 [0,2,0,0,0,0|2,0,0]=4 395 B12R1.478 c1ccc(cc1)C(CO)C(=O)[O-] CHEBI:17000 [0,2,0,0,0,0|2,0,0]=4 396 B12R1.478 c1ccc(cc1)[C@@H](CO)C(=O)O CHEBI:30766 [0,2,0,0,0,0|2,0,0]=4 397 B12R1.478 c1ccc(cc1)[C@H](CO)C(=O)O CHEBI:30767 [0,2,0,0,0,0|2,0,0]=4 398 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,2,0,0,0,0|1,0,0]=3 399 B12R1.50 CCC(=O)Oc1cccc(c1)O CHEBI:65228 [0,2,0,0,0,0|0,0,0]=2 400 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,2,0,0,0,0|0,0,0]=2 401 B12R1.127 c1cc(c(cc1O)CC(=O)O)O CHEBI:44747 [0,2,0,0,0,0|2,0,0]=4 402 B12R1.127 c1cc(c(cc1O)CC(=O)[O-])O CHEBI:16169 [0,2,0,0,0,0|2,0,0]=4 403 B12R1.151 Cc1ccccc1OS(=O)(=O)O CHEBI:133089 [0,2,0,0,0,0|2,0,0]=4 404 B12R1.151 Cc1ccccc1OS(=O)(=O)[O-] CHEBI:133090 [0,2,0,0,0,0|2,0,0]=4 405 B12R1.151 c1ccc(c(c1)N)OS(=O)(=O)O CHEBI:133186 [0,2,0,0,0,0|2,0,0]=4 406 B12R1.151 c1ccc(c(c1)N)OS(=O)(=O)[O-] CHEBI:133194 [0,2,0,0,0,0|2,0,0]=4 407 B12R1.151 c1ccc(c(c1)O)OS(=O)(=O)O CHEBI:68505 [0,2,0,0,0,0|2,0,0]=4 408 B12R1.151 c1ccc(c(c1)O)OS(=O)(=O)[O-] CHEBI:133072 [0,2,0,0,0,0|2,0,0]=4 409 B12R1.1009 c1cc(c(c(c1)O)CC(=O)O)O CHEBI:952 [0,2,0,0,0,0|2,0,0]=4 410 B12R1.1009 c1cc(c(c(c1)O)CC(=O)[O-])O CHEBI:28440 [0,2,0,0,0,0|2,0,0]=4 411 B12R1.101 CC(=O)Cc1cc(cc(=O)o1)O CHEBI:133952 [0,2,0,0,0,0|2,0,0]=4 412 B12R1.101 c1c(cc(cc1O)O)CC(=O)O CHEBI:131431 [0,2,0,0,0,0|2,0,0]=4 413 B12R1.119 c1cc(cc(c1)OS(=O)(=O)O)O CHEBI:71267 [0,2,0,0,0,0|2,0,0]=4 414 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [1,0,0,1,0,0|2,0,0]=4 415 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [1,0,0,1,0,0|2,0,0]=4 416 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [1,0,0,1,0,0|2,0,0]=4 417 B10R2.7 c1cc2c(nc1)nco2 CHEBI:38581 [1,0,0,1,0,0|2,0,0]=4 418 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,1,0,0|1,0,1]=4 419 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,1,0,0|1,0,1]=4 420 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|1,0,0]=3 421 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [1,0,0,1,0,0|1,0,0]=3 422 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [1,0,0,1,0,0|1,0,1]=4 423 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [1,0,0,1,0,0|1,0,1]=4 424 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,1,0,0|0,0,1]=3 425 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,1,0,0|2,0,0]=4 426 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,1,0,0|1,0,0]=3 427 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [1,0,0,1,0,0|0,0,2]=4 428 B10R2.7 c1ccc2c(c1)[n-]cn2 CHEBI:33173 [1,0,0,1,0,0|2,0,0]=4 429 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [1,0,0,1,0,0|2,0,0]=4 430 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|1,0,1]=4 431 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,1,0,0|0,0,1]=3 432 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,1,0,0|0,1,1]=4 433 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,1,0,0|1,0,1]=4 434 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [1,0,0,1,0,0|1,0,0]=3 435 B10R2.7 c1ccc2c(c1)ncs2 CHEBI:45993 [1,0,0,1,0,0|1,1,0]=4 436 B12R2.24 Cc1cc2ccccc2nc1 CHEBI:20140 [0,0,0,1,0,1|2,0,0]=4 437 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [0,0,0,1,0,1|2,0,0]=4 438 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [0,0,0,1,0,1|2,0,0]=4 439 B12R2.24 Cc1cnc2ccccc2n1 CHEBI:132812 [0,0,0,1,0,1|2,0,0]=4 440 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,0,1|2,0,0]=4 441 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,0,1,0,1|2,0,0]=4 442 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,1,0,1|2,0,0]=4 443 B12R2.606 c1cc2c(cc1Br)oc(=O)[nH]2 CHEBI:77861 [0,1,0,1,0,0|1,0,0]=3 444 B12R2.606 c1cc2c(cc1Cl)nc(o2)O CHEBI:3655 [0,1,0,1,0,0|1,0,1]=4 445 B12R2.606 c1cc2c(cc1O)oc(=O)s2 CHEBI:568021 [0,1,0,1,0,0|1,0,0]=3 446 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,1,0,1,0,0|1,0,1]=4 447 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,1,0,1,0,0|1,0,0]=3 448 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,1,0,1,0,0|1,0,1]=4 449 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,1,0,1,0,0|1,0,0]=3 450 B12R2.32 CSc1nc2ccccc2s1 CHEBI:1217 [0,1,0,1,0,0|1,1,0]=4 451 B12R2.32 c1ccc2c(c1)[nH]c(n2)C=O CHEBI:36636 [0,1,0,1,0,0|2,0,0]=4 452 B12R2.95 CC1(Cc2ccccc2O1)C CHEBI:38475 [0,1,0,1,0,0|1,0,1]=4 453 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [0,0,0,0,2,0|1,0,0]=3 454 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [0,0,0,0,2,0|1,0,0]=3 455 B8R1.7 CC(=O)n1ccnc1 CHEBI:16984 [0,0,0,0,2,0|2,0,0]=4 456 B8R1.7 c1c[nH]cc1C(=O)O CHEBI:68076 [0,0,0,0,2,0|2,0,0]=4 457 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [0,0,0,0,2,0|2,0,0]=4 458 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [0,0,0,0,2,0|2,0,0]=4 459 B8R1.7 c1cc(oc1)C(=O)O CHEBI:30845 [0,0,0,0,2,0|2,0,0]=4 460 B8R1.7 c1cc(oc1)C(=O)[O-] CHEBI:16739 [0,0,0,0,2,0|2,0,0]=4 461 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [0,0,0,0,2,0|2,0,0]=4 462 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [0,0,0,0,2,0|2,0,0]=4 463 B8R1.7 c1cocc1C(=O)O CHEBI:30846 [0,0,0,0,2,0|2,0,0]=4 464 B8R1.7 c1cocc1C(=O)[O-] CHEBI:30847 [0,0,0,0,2,0|2,0,0]=4 465 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [0,0,0,0,0,2|1,0,0]=3 466 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [0,0,0,0,0,2|0,0,0]=2 467 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [0,0,0,0,0,2|2,0,0]=4 468 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75316 [0,0,0,0,0,2|2,0,0]=4 469 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75317 [0,0,0,0,0,2|2,0,0]=4