0 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [0,0,0,0,0,0|1,0,1]=2 1 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [0,0,0,0,0,0|3,0,0]=3 2 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [0,0,0,0,0,0|1,0,1]=2 3 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [0,0,0,0,0,0|1,1,1]=3 4 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [0,0,0,0,0,0|2,0,1]=3 6 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [0,0,0,0,0,0|1,0,2]=3 7 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [0,0,0,0,0,0|1,0,2]=3 8 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [0,0,0,0,0,0|1,0,2]=3 9 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [0,0,0,0,0,0|1,0,2]=3 10 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [0,0,0,0,0,0|0,0,4]=4 11 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [0,0,0,0,0,0|0,0,2]=2 12 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [0,0,0,0,0,0|0,0,4]=4 13 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [0,0,0,0,0,0|0,0,4]=4 14 B9R1.8 CCCc1ccccc1 CHEBI:42630 [1,0,0,0,0,0|0,0,1]=2 15 B9R1.8 CCOc1ccccc1 CHEBI:67129 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.8 c1c(cncn1)NC=O CHEBI:35877 [1,0,0,0,0,0|3,0,0]=4 17 B9R1.8 c1ccc(cc1)C#[N+][O-] CHEBI:37829 [1,0,0,0,0,0|1,0,2]=4 18 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [1,0,0,0,0,0|1,0,1]=3 19 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [1,0,0,0,0,0|0,0,0]=1 20 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,0,0,0,0,0|1,0,0]=2 21 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,0,0,0,0,0|0,0,1]=2 22 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,0,0,0,0,0|1,0,0]=2 23 B9R1.8 c1ccc(cc1)N=C=O CHEBI:53806 [1,0,0,0,0,0|1,0,1]=3 24 B9R1.8 c1ccc(cc1)N=C=S CHEBI:85103 [1,0,0,0,0,0|1,1,1]=4 25 B9R1.8 c1ccc(cc1)NC=O CHEBI:42416 [1,0,0,0,0,0|1,0,0]=2 26 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [1,0,0,0,0,0|2,0,1]=4 27 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [1,0,0,0,0,0|2,0,0]=3 28 B11R1.1 CNCCc1ccc(cc1)O CHEBI:17458 [0,1,0,0,0,0|2,0,0]=3 29 B11R1.1 C[NH2+]CCc1ccc(cc1)O CHEBI:58155 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.1 c1cc(ccc1C\C=N/O)O CHEBI:15667 [0,1,0,0,0,0|1,0,2]=4 31 B11R1.1 c1cc(ccc1C\C=N\O)O CHEBI:15665 [0,1,0,0,0,0|1,0,2]=4 32 B11R1.1 c1cc(ccc1C\C=N\O)O CHEBI:15666 [0,1,0,0,0,0|1,0,2]=4 33 B11R1.1 c1cc(ccc1\C=C\C=O)O CHEBI:28353 [0,1,0,0,0,0|0,0,2]=3 34 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [0,1,0,0,0,0|2,0,1]=4 36 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [0,1,0,0,0,0|2,0,1]=4 38 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [0,1,0,0,0,0|2,0,0]=3 39 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [0,1,0,0,0,0|1,0,2]=4 40 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [0,1,0,0,0,0|2,0,1]=4 41 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [0,1,0,0,0,0|0,0,1]=2 42 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [0,1,0,0,0,0|0,1,1]=3 43 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [0,1,0,0,0,0|0,0,0]=1 44 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [0,1,0,0,0,0|2,0,0]=3 45 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [0,1,0,0,0,0|2,0,0]=3 46 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [0,1,0,0,0,0|2,0,0]=3 47 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [0,1,0,0,0,0|1,0,2]=4 48 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [0,1,0,0,0,0|1,0,2]=4 49 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,1,0,0,0,0|0,0,2]=3 50 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,1,0,0,0,0|1,0,0]=2 51 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,1,0,0,0,0|2,0,0]=3 52 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,1,0,0,0,0|0,0,2]=3 53 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,1,0,0,0,0|0,0,2]=3 54 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,1,0,0,0,0|0,0,2]=3 55 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [0,1,0,0,0,0|0,0,2]=3 56 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,1,0,0,0,0|0,0,0]=1 57 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,1,0,0,0,0|0,0,0]=1 58 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [0,1,0,0,0,0|1,0,0]=2 59 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [0,1,0,0,0,0|1,0,0]=2 60 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [0,1,0,0,0,0|1,0,0]=2 61 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,1,0,0,0,0|0,0,2]=3 62 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,1,0,0,0,0|0,0,2]=3 63 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,1,0,0,0,0|0,0,2]=3 64 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,1,0,0,0,0|0,0,2]=3 65 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,1,0,0,0,0|0,0,2]=3 66 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,1,0,0,0,0|0,0,2]=3 67 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,1,0,0,0,0|0,0,2]=3 68 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,1,0,0,0,0|0,0,2]=3 69 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,1,0,0,0,0|0,0,2]=3 70 B11R2.1 B1(c2ccccc2CO1)O CHEBI:78238 [0,0,0,1,0,0|2,0,1]=4 71 B11R2.1 C=C1C=Nc2c1cccc2 CHEBI:63905 [0,0,0,1,0,0|2,0,1]=4 72 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [0,0,0,1,0,0|2,0,1]=4 73 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [0,0,0,1,0,0|1,0,1]=3 74 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [0,0,0,1,0,0|1,0,0]=2 75 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [0,0,0,1,0,0|0,0,0]=1 76 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [0,0,0,1,0,0|0,0,2]=3 77 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [0,0,0,1,0,0|1,0,0]=2 78 B11R2.1 c1ccc2c(c1)COC2=O CHEBI:38085 [0,0,0,1,0,0|1,0,0]=2 79 B11R2.1 c1ccc2c(c1)c(=O)[nH]s2 CHEBI:167099 [0,0,0,1,0,0|2,0,0]=3 80 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [0,0,0,1,0,0|2,0,1]=4 81 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [0,0,0,1,0,0|1,0,2]=4 82 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [0,0,0,1,0,0|1,0,1]=3 83 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [0,0,0,1,0,0|1,0,1]=3 84 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [0,0,0,1,0,0|1,0,1]=3 85 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [0,0,0,1,0,0|1,0,1]=3 86 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [0,0,0,1,0,0|1,0,1]=3 87 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [0,0,0,1,0,0|1,0,1]=3 88 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [0,0,0,1,0,0|1,0,1]=3 89 B11R2.20 C1C=CC=C2N1C=CC=C2 CHEBI:36618 [0,0,0,1,0,0|2,0,1]=4 90 B11R2.20 C1C=CN2C=CC=CC2=C1 CHEBI:36645 [0,0,0,1,0,0|2,0,1]=4 91 B11R2.20 c1ccc2=COCC=c2c1 CHEBI:36116 [0,0,0,1,0,0|2,0,1]=4 92 B11R2.20 c1ccc2c(c1)C=CCO2 CHEBI:35601 [0,0,0,1,0,0|2,0,0]=3 93 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [0,0,0,1,0,0|1,0,1]=3 94 B11R2.20 c1ccc2c(c1)CC=CO2 CHEBI:35603 [0,0,0,1,0,0|0,0,2]=3 95 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [0,0,0,1,0,0|1,0,0]=2 96 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [0,0,0,1,0,0|1,0,1]=3 97 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [0,0,0,1,0,0|1,0,1]=3 98 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [0,0,0,1,0,0|0,0,2]=3 99 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [0,0,0,1,0,0|2,0,0]=3 100 B11R2.20 c1ccc2c(c1)COC=C2 CHEBI:36115 [0,0,0,1,0,0|2,0,0]=3 101 B11R2.20 c1ccc2c(c1)ccc[o+]2 CHEBI:36114 [0,0,0,1,0,0|0,0,3]=4 102 B11R2.20 c1ccc2c(c1)cccn2 CHEBI:17362 [0,0,0,1,0,0|1,0,2]=4 103 B11R2.20 c1ccc2c(c1)ccnn2 CHEBI:36617 [0,0,0,1,0,0|3,0,0]=4 104 B11R2.20 c1ccc2c(c1)cncn2 CHEBI:36621 [0,0,0,1,0,0|2,0,1]=4 105 B11R2.20 c1ccc2c(c1)nccn2 CHEBI:36616 [0,0,0,1,0,0|2,0,1]=4 106 B11R2.20 c1ccc2c(c1)ncnn2 CHEBI:38011 [0,0,0,1,0,0|3,0,0]=4 107 B11R2.20 c1ccc2c[o+]ccc2c1 CHEBI:36119 [0,0,0,1,0,0|2,0,1]=4 108 B11R2.20 c1ccc2ccccc2c1 CHEBI:16482 [0,0,0,1,0,0|1,0,2]=4 109 B11R2.20 c1ccc2cnccc2c1 CHEBI:16092 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.2 C=Cc1ccccc1 CHEBI:27452 [2,0,0,0,0,0|0,0,1]=3 111 B8R1.2 CCc1ccccc1 CHEBI:16101 [2,0,0,0,0,0|0,0,0]=2 112 B8R1.2 CCc1cnccn1 CHEBI:73232 [2,0,0,0,0,0|2,0,0]=4 113 B8R1.2 CNc1ccccc1 CHEBI:15733 [2,0,0,0,0,0|1,0,0]=3 114 B8R1.2 COc1ccccc1 CHEBI:16579 [2,0,0,0,0,0|1,0,0]=3 115 B8R1.2 [C-]#[N+]c1ccccc1 CHEBI:29367 [2,0,0,0,0,0|1,0,1]=4 116 B8R1.2 c1cc(cnc1)C=O CHEBI:28345 [2,0,0,0,0,0|1,0,0]=3 117 B8R1.2 c1cc[nH+]c(c1)CCl CHEBI:76602 [2,0,0,0,0,0|2,0,0]=4 118 B8R1.2 c1ccc(cc1)C#N CHEBI:27991 [2,0,0,0,0,0|1,0,1]=4 119 B8R1.2 c1ccc(cc1)C=O CHEBI:17169 [2,0,0,0,0,0|0,0,0]=2 120 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [2,0,0,0,0,0|1,0,0]=3 121 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [2,0,0,0,0,0|1,0,0]=3 122 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [2,0,0,0,0,0|1,0,0]=3 123 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [2,0,0,0,0,0|0,0,1]=3 124 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [2,0,0,0,0,0|1,0,0]=3 125 B8R1.2 c1ccc(cc1)N=O CHEBI:27986 [2,0,0,0,0,0|1,0,0]=3 126 B8R1.2 c1ccc(cc1)NN CHEBI:27924 [2,0,0,0,0,0|2,0,0]=4 127 B8R1.2 c1ccc(cc1)NO CHEBI:28902 [2,0,0,0,0,0|1,0,1]=4 128 B8R1.2 c1ccc(cc1)SO CHEBI:37866 [2,0,0,0,0,0|1,0,1]=4 129 B8R1.2 c1ccc(cc1)[As]=O CHEBI:75253 [2,0,0,0,0,0|1,0,0]=3 130 B8R1.2 c1ccc(cc1)[Mg]Br CHEBI:51238 [2,0,0,0,0,0|2,0,0]=4 131 B8R1.2 c1ccc(cc1)[Mg]Cl CHEBI:51490 [2,0,0,0,0,0|2,0,0]=4 132 B8R1.2 c1ccc(cc1)[N+]#N CHEBI:64466 [2,0,0,0,0,0|2,0,0]=4 133 B8R1.2 c1ccnc(c1)C=O CHEBI:73012 [2,0,0,0,0,0|1,0,0]=3 134 B8R1.2 c1ccnc(c1)CCl CHEBI:76600 [2,0,0,0,0,0|2,0,0]=4 135 B8R1.2 c1ccnc(c1)CCl CHEBI:76601 [2,0,0,0,0,0|2,0,0]=4 136 B10R1.1 C=CCc1ccc(cc1)O CHEBI:50158 [1,1,0,0,0,0|0,0,1]=3 137 B10R1.1 CCOc1ccc(cc1)N CHEBI:85505 [1,1,0,0,0,0|1,0,1]=4 138 B10R1.1 COCc1ccc(cc1)O CHEBI:133885 [1,1,0,0,0,0|1,0,1]=4 139 B10R1.1 C\C=C\c1ccc(cc1)O CHEBI:73343 [1,1,0,0,0,0|1,0,1]=4 140 B10R1.1 Cc1ccc(cc1)N=C=O CHEBI:53732 [1,1,0,0,0,0|1,0,1]=4 141 B10R1.1 c1cc(ccc1CC#N)Cl CHEBI:17346 [1,1,0,0,0,0|1,0,1]=4 142 B10R1.1 c1cc(ccc1CC#N)O CHEBI:16667 [1,1,0,0,0,0|1,0,1]=4 143 B10R1.1 c1cc(ccc1CC=O)O CHEBI:15621 [1,1,0,0,0,0|0,0,0]=2 144 B10R1.1 c1cc(ccc1CCN)O CHEBI:15760 [1,1,0,0,0,0|1,0,0]=3 145 B10R1.1 c1cc(ccc1CCO)O CHEBI:1879 [1,1,0,0,0,0|0,0,1]=3 146 B10R1.1 c1cc(ccc1CC[NH3+])O CHEBI:327995 [1,1,0,0,0,0|1,0,0]=3 147 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,1,0,0,0,0|0,0,1]=3 148 B10R1.4 Cc1ccccc1CC#N CHEBI:27982 [1,1,0,0,0,0|1,0,1]=4 149 B10R1.4 Cc1ccccc1N=C=O CHEBI:60099 [1,1,0,0,0,0|1,0,1]=4 150 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [1,1,0,0,0,0|0,0,1]=3 151 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,1,0,0,0,0|0,0,2]=4 152 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,1,0,0,0,0|0,0,1]=3 153 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,1,0,0,0,0|0,0,1]=3 154 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,1,0,0,0,0|0,0,1]=3 155 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [1,1,0,0,0,0|1,0,1]=4 156 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,1,0,0,0,0|0,0,2]=4 157 B10R1.15 c1ccc(cc1)C(C#N)N CHEBI:77398 [1,1,0,0,0,0|1,0,1]=4 158 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [1,1,0,0,0,0|1,0,1]=4 159 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,1,0,0,0,0|1,0,0]=3 160 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [1,1,0,0,0,0|1,0,0]=3 161 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [1,1,0,0,0,0|1,0,1]=4 162 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [1,1,0,0,0,0|1,0,1]=4 163 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [1,1,0,0,0,0|2,0,0]=4 164 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,1,0,0,0,0|0,0,0]=2 165 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,1,0,0,0,0|1,0,0]=3 166 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,1,0,0,0,0|1,0,0]=3 167 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,1,0,0,0,0|0,0,1]=3 168 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,1,0,0,0,0|0,0,1]=3 169 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,1,0,0,0,0|0,0,1]=3 170 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,1,0,0,0,0|0,0,1]=3 171 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,1,0,0,0,0|0,0,1]=3 172 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,1,0,0,0,0|0,0,1]=3 173 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [1,1,0,0,0,0|1,0,0]=3 174 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [1,1,0,0,0,0|1,0,0]=3 175 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,1,0,0,0,0|0,0,0]=2 176 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,1,0,0,0,0|0,0,0]=2 177 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,1,0,0,0,0|0,0,0]=2 178 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [1,1,0,0,0,0|1,0,0]=3 179 B10R1.18 c1ccc(cc1)NC(=S)N CHEBI:46261 [1,1,0,0,0,0|1,1,0]=4 180 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [1,1,0,0,0,0|2,0,0]=4 181 B10R1.27 c1c(nc[nH]1)C[C@@H](C=O)N CHEBI:27676 [0,1,0,0,1,0|2,0,0]=4 182 B10R1.27 c1c(nc[nH]1)C[C@@H](C=O)[NH3+] CHEBI:64802 [0,1,0,0,1,0|2,0,0]=4 183 B10R1.66 c1c(nc[nH]1)CCC(=O)O CHEBI:73087 [0,1,0,0,1,0|2,0,0]=4 184 B10R1.66 c1c(nc[nH]1)CCC(=O)[O-] CHEBI:72991 [0,1,0,0,1,0|2,0,0]=4 185 B12R1.16 CNCC(c1ccc(cc1)O)O CHEBI:29081 [0,2,0,0,0,0|2,0,0]=4 186 B12R1.16 CNC[C@@H](c1ccc(cc1)O)O CHEBI:119 [0,2,0,0,0,0|2,0,0]=4 187 B12R1.16 CNC[C@H](c1ccc(cc1)O)O CHEBI:33016 [0,2,0,0,0,0|2,0,0]=4 188 B12R1.16 C[NH2+]CC(c1ccc(cc1)O)O CHEBI:58606 [0,2,0,0,0,0|2,0,0]=4 189 B12R1.16 C[NH2+]C[C@@H](c1ccc(cc1)O)O CHEBI:63694 [0,2,0,0,0,0|2,0,0]=4 190 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [0,2,0,0,0,0|0,0,0]=2 191 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [0,2,0,0,0,0|0,0,2]=4 192 B12R1.21 CN(C)CCc1ccc(cc1)O CHEBI:5764 [0,2,0,0,0,0|2,0,0]=4 193 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [0,2,0,0,0,0|0,0,0]=2 194 B12R1.21 c1cc(ccc1CCC(=O)[O-])O CHEBI:16331 [0,2,0,0,0,0|0,0,0]=2 195 B12R1.21 c1cc(ccc1NCC(=O)O)O CHEBI:55443 [0,2,0,0,0,0|1,0,0]=3 196 B12R1.21 c1cc(ccc1OCC(=O)O)Cl CHEBI:1808 [0,2,0,0,0,0|1,0,0]=3 197 B12R1.21 c1cc(ccc1OCC(=O)[O-])Cl CHEBI:28739 [0,2,0,0,0,0|1,0,0]=3 198 B12R1.21 c1cc(ccc1\C=C/C(=O)O)O CHEBI:17450 [0,2,0,0,0,0|0,0,2]=4 199 B12R1.21 c1cc(ccc1\C=C/C(=O)[O-])O CHEBI:58152 [0,2,0,0,0,0|0,0,2]=4 200 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl CHEBI:61116 [0,2,0,0,0,0|0,0,2]=4 201 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:32374 [0,2,0,0,0,0|0,0,2]=4 202 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:36090 [0,2,0,0,0,0|0,0,2]=4 203 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:12876 [0,2,0,0,0,0|0,0,2]=4 204 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:32373 [0,2,0,0,0,0|0,0,2]=4 205 B12R1.49 C[C@@H](Cc1ccc(cc1)O)NC CHEBI:76833 [0,2,0,0,0,0|2,0,0]=4 206 B12R1.71 CNCCc1ccc(cc1)OC CHEBI:75143 [0,2,0,0,0,0|2,0,0]=4 207 B12R1.385 c1cc(c(cc1\C=C\C=O)O)O CHEBI:28323 [0,2,0,0,0,0|0,0,2]=4 208 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8093 [0,2,0,0,0,0|2,0,0]=4 209 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8094 [0,2,0,0,0,0|2,0,0]=4 210 B12R1.17 C[NH2+]C[C@@H](c1cccc(c1)O)O CHEBI:132294 [0,2,0,0,0,0|2,0,0]=4 211 B12R1.30 CCCCC(=O)c1ccccc1 CHEBI:36812 [0,2,0,0,0,0|1,0,1]=4 212 B12R1.30 c1cc(cnc1)C(=O)CCC=O CHEBI:66879 [0,2,0,0,0,0|1,0,0]=3 213 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)NC CHEBI:15407 [0,2,0,0,0,0|2,0,0]=4 214 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)[NH2+]C CHEBI:57295 [0,2,0,0,0,0|2,0,0]=4 215 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:51209 [0,2,0,0,0,0|2,0,0]=4 216 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:8604 [0,2,0,0,0,0|2,0,0]=4 217 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)[NH2+]C CHEBI:132296 [0,2,0,0,0,0|2,0,0]=4 218 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,2,0,0,0,0|1,0,1]=4 219 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,2,0,0,0,0|0,0,1]=3 220 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,2,0,0,0,0|0,0,1]=3 221 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,2,0,0,0,0|1,0,1]=4 222 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,2,0,0,0,0|0,0,0]=2 223 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,2,0,0,0,0|0,0,0]=2 224 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,2,0,0,0,0|0,0,0]=2 225 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,2,0,0,0,0|0,0,0]=2 226 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,2,0,0,0,0|0,0,0]=2 227 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,2,0,0,0,0|0,0,0]=2 228 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,2,0,0,0,0|0,0,0]=2 229 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,2,0,0,0,0|0,0,0]=2 230 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,2,0,0,0,0|0,0,0]=2 231 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,2,0,0,0,0|0,0,0]=2 232 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [0,2,0,0,0,0|1,0,1]=4 233 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,2,0,0,0,0|0,0,0]=2 234 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,2,0,0,0,0|0,0,0]=2 235 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,2,0,0,0,0|0,0,2]=4 236 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [0,2,0,0,0,0|0,0,2]=4 237 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,2,0,0,0,0|0,0,2]=4 238 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,2,0,0,0,0|0,0,2]=4 239 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [0,2,0,0,0,0|0,0,2]=4 240 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [0,2,0,0,0,0|0,0,2]=4 241 B12R1.267 Cc1ccccc1CCCC=C CHEBI:48651 [0,2,0,0,0,0|1,0,0]=3 242 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O CHEBI:61118 [0,2,0,0,0,0|0,0,2]=4 243 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,2,0,0,0,0|0,0,0]=2 244 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,2,0,0,0,0|0,0,0]=2 245 B12R1.226 c1cc(cc(c1)O)\C=C/C(=O)O CHEBI:47926 [0,2,0,0,0,0|0,0,2]=4 246 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:32357 [0,2,0,0,0,0|0,0,2]=4 247 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:47925 [0,2,0,0,0,0|0,0,2]=4 248 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47927 [0,2,0,0,0,0|0,0,2]=4 249 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47928 [0,2,0,0,0,0|0,0,2]=4 250 B12R1.27 c1ccc(cc1)NCC(CO)O CHEBI:53758 [0,2,0,0,0,0|0,0,2]=4 251 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [0,2,0,0,0,0|0,0,0]=2 252 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [0,2,0,0,0,0|0,0,0]=2 253 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [0,2,0,0,0,0|0,0,0]=2 254 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75316 [0,2,0,0,0,0|0,0,0]=2 255 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75317 [0,2,0,0,0,0|0,0,0]=2 256 B12R1.43 C1C=CCC(=C1)C[C@@H](C(=O)O)N CHEBI:27940 [0,2,0,0,0,0|0,0,2]=4 257 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,2,0,0,0,0|0,0,2]=4 258 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [0,2,0,0,0,0|0,0,2]=4 259 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,2,0,0,0,0|0,0,1]=3 260 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,2,0,0,0,0|0,0,1]=3 261 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,2,0,0,0,0|0,0,0]=2 262 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,2,0,0,0,0|0,0,0]=2 263 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,2,0,0,0,0|0,0,0]=2 264 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,2,0,0,0,0|0,0,0]=2 265 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,2,0,0,0,0|0,0,0]=2 266 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,2,0,0,0,0|0,0,0]=2 267 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,2,0,0,0,0|0,0,0]=2 268 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,2,0,0,0,0|0,0,0]=2 269 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,2,0,0,0,0|0,0,0]=2 270 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,2,0,0,0,0|0,0,0]=2 271 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,2,0,0,0,0|0,0,0]=2 272 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [0,2,0,0,0,0|0,0,0]=2 273 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,2,0,0,0,0|0,0,0]=2 274 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,2,0,0,0,0|0,0,0]=2 275 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,2,0,0,0,0|0,0,0]=2 276 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,2,0,0,0,0|0,0,0]=2 277 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,2,0,0,0,0|0,0,0]=2 278 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [0,2,0,0,0,0|0,0,0]=2 279 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [1,0,0,1,0,0|0,0,1]=3 280 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [1,0,0,1,0,0|0,0,1]=3 281 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [1,0,0,1,0,0|0,0,1]=3 282 B10R2.7 c1ccc2=CCC=c2c1 CHEBI:33054 [1,0,0,1,0,0|0,0,1]=3 283 B10R2.7 c1ccc2=NCN=c2c1 CHEBI:36639 [1,0,0,1,0,0|2,0,0]=4 284 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,1,0,0|0,0,2]=4 285 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,1,0,0|0,0,2]=4 286 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|0,0,1]=3 287 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [1,0,0,1,0,0|1,0,0]=3 288 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [1,0,0,1,0,0|0,0,1]=3 289 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [1,0,0,1,0,0|1,0,0]=3 290 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,1,0,0|0,0,1]=3 291 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,1,0,0|1,0,0]=3 292 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,1,0,0|1,0,1]=4 293 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [1,0,0,1,0,0|1,0,1]=4 294 B10R2.7 c1ccc2c(c1)[n-]cn2 CHEBI:33173 [1,0,0,1,0,0|2,0,0]=4 295 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [1,0,0,1,0,0|2,0,0]=4 296 B10R2.7 c1ccc2c(c1)c[nH]n2 CHEBI:36670 [1,0,0,1,0,0|2,0,0]=4 297 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|1,0,1]=4 298 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,1,0,0|0,0,2]=4 299 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,1,0,0|0,1,1]=4 300 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [1,0,0,1,0,0|2,0,0]=4 301 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,1,0,0|2,0,0]=4 302 B10R2.7 c1ccc2c(c1)con2 CHEBI:51555 [1,0,0,1,0,0|2,0,0]=4 303 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [1,0,0,1,0,0|1,0,1]=4 304 B10R2.7 c1ccc2c(c1)ncs2 CHEBI:45993 [1,0,0,1,0,0|1,1,0]=4 305 B10R2.7 c1ccc2c[nH]cc2c1 CHEBI:33179 [1,0,0,1,0,0|1,0,1]=4 306 B10R2.7 c1ccc2cocc2c1 CHEBI:35261 [1,0,0,1,0,0|1,0,1]=4 307 B10R2.7 c1ccc2cscc2c1 CHEBI:36953 [1,0,0,1,0,0|1,0,1]=4 308 B12R2.24 c1cc2c(cc1O)CCCC2 CHEBI:34448 [0,1,0,1,0,0|1,0,1]=4 309 B12R2.24 c1cc2c(cc1O)CCCO2 CHEBI:78631 [0,1,0,1,0,0|0,0,2]=4 310 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,1,0,1,0,0|0,0,0]=2 311 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,1,0,1,0,0|0,0,2]=4 312 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,1,0,1,0,0|0,0,2]=4 313 B12R2.1081 CN1CCCc2c1cccc2 CHEBI:190941 [0,1,0,1,0,0|1,0,1]=4 314 B12R2.1081 c1cc2c(c(c1)O)CCCC2 CHEBI:45900 [0,1,0,1,0,0|1,0,1]=4 315 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [0,1,0,1,0,0|0,0,0]=2 316 B12R2.1081 c1ccc2c(c1)c(=O)cco2 CHEBI:72013 [0,1,0,1,0,0|0,0,2]=4 317 B12R2.1081 c1ccc2c(c1)cc[nH]c2=O CHEBI:18350 [0,1,0,1,0,0|0,0,2]=4 318 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [0,1,0,1,0,0|0,0,2]=4 319 B12R2.1081 c1ccc2c(c1)cn[nH]c2=O CHEBI:34023 [0,1,0,1,0,0|1,0,1]=4 320 B12R2.2028 c1ccc2c(c1)C(=O)CC2=O CHEBI:78877 [0,1,0,1,0,0|0,0,1]=3 321 B12R2.2028 c1ccc2c(c1)C(=O)NC2=O CHEBI:38817 [0,1,0,1,0,0|1,0,1]=4 322 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [0,1,0,1,0,0|1,0,1]=4 323 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [0,1,0,1,0,0|2,0,0]=4 324 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [0,1,0,1,0,0|1,0,0]=3 325 B12R2.32 c1ccc2c(c1)[nH]c(n2)C=O CHEBI:36636 [0,1,0,1,0,0|1,0,1]=4 326 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [0,1,0,1,0,0|0,0,2]=4 327 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,1,0,1,0,0|1,0,1]=4 328 B8R1.8 c1c(nc[nH]1)CC=O CHEBI:27398 [1,0,0,0,1,0|2,0,0]=4