0 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [0,0,0,0,0,0|0,0,2]=2 1 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [0,0,0,0,0,0|2,0,2]=4 2 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [0,0,0,0,0,0|2,0,0]=2 3 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [0,0,0,0,0,0|2,0,2]=4 4 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [0,0,0,0,0,0|2,0,1]=3 5 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,0,0,0,0,0|0,0,0]=1 6 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,0,0,0,0,0|1,0,1]=3 7 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,0,0,0,0,0|1,0,1]=3 8 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,0,0,0,0,0|1,0,1]=3 9 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [1,0,0,0,0,0|2,0,0]=3 10 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [1,0,0,0,0,0|0,0,0]=1 11 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [1,0,0,0,0,0|1,0,1]=3 12 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [1,0,0,0,0,0|1,0,0]=2 13 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,0,0,0,0,0|1,0,0]=2 14 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [1,0,0,0,0,0|2,0,0]=3 15 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,0,0,0,0,0|1,0,2]=4 16 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [1,0,0,0,0,0|1,0,2]=4 17 B10R1.15 c1ccc(cc1)\C(=N\O)\N CHEBI:83354 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.15 c1cnccc1C(=O)NN CHEBI:6030 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,0,0,0,0,0|1,0,1]=3 20 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,0,0,0,0,0|3,0,0]=4 21 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [1,0,0,0,0,0|2,0,0]=3 22 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [1,0,0,0,0,0|2,0,1]=4 23 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [1,0,0,0,0,0|2,0,0]=3 24 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [1,0,0,0,0,0|2,0,0]=3 25 B12R1.16 CCOC(=O)c1ccc(cc1)N CHEBI:116735 [0,1,0,0,0,0|0,0,0]=1 26 B12R1.16 CCOC(=O)c1ccc(cc1)O CHEBI:31575 [0,1,0,0,0,0|0,0,0]=1 27 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:131331 [0,1,0,0,0,0|0,0,0]=1 28 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:81494 [0,1,0,0,0,0|0,0,0]=1 29 B12R1.17 CCOC(=O)c1cccc(c1)[NH3+] CHEBI:131337 [0,1,0,0,0,0|0,0,0]=1 30 B12R1.30 CCCCC(=O)c1ccccc1 CHEBI:36812 [0,1,0,0,0,0|1,0,0]=2 31 B12R1.30 CCCNC(=O)c1ccccc1 CHEBI:84270 [0,1,0,0,0,0|1,0,0]=2 32 B12R1.30 c1cc(cnc1)C(=O)CCC=O CHEBI:66879 [0,1,0,0,0,0|2,0,1]=4 33 B12R1.34 CN(C(=O)c1ccccc1)OC CHEBI:59742 [0,1,0,0,0,0|2,0,0]=3 34 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [0,1,0,0,0,0|2,0,0]=3 35 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,0,0|0,0,1]=2 36 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,1,0,0,0,0|2,0,1]=4 37 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,1,0,0,0,0|2,0,1]=4 38 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,1,0,0,0,0|2,0,1]=4 39 B12R1.308 c1ccc(c(c1)C(=O)CCN)N CHEBI:73472 [0,1,0,0,0,0|2,0,0]=3 40 B12R2.1081 CN1CCCc2c1cccc2 CHEBI:190941 [0,0,0,1,0,0|3,0,0]=4 41 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [0,0,0,1,0,0|0,0,0]=1 42 B12R2.1081 c1ccc2c(c1)c(=O)cco2 CHEBI:72013 [0,0,0,1,0,0|2,0,1]=4 43 B12R2.1081 c1ccc2c(c1)cc[nH]c2=O CHEBI:18350 [0,0,0,1,0,0|1,0,2]=4 44 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [0,0,0,1,0,0|0,0,2]=3 45 B12R2.1081 c1ccc2c(c1)cn[nH]c2=O CHEBI:34023 [0,0,0,1,0,0|2,0,1]=4 46 B12R2.2028 c1ccc2c(c1)C(=O)CC2=O CHEBI:78877 [0,0,0,1,0,0|2,0,1]=4 47 B12R2.2028 c1ccc2c(c1)C(=O)NC2=O CHEBI:38817 [0,0,0,1,0,0|2,0,1]=4 48 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [0,0,0,1,0,0|1,0,1]=3 49 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [0,0,0,1,0,0|2,0,0]=3 50 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [0,0,0,1,0,0|1,0,0]=2 51 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,0,0,0,0,1|1,0,0]=2 52 B9R0.5 CCOC(=O)\C=C\C=C\C CHEBI:72819 [1,0,1,0,0,0|0,0,1]=3 53 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [2,0,0,0,0,0|1,0,1]=4 54 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [2,0,0,0,0,0|0,0,2]=4 55 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [2,0,0,0,0,0|1,0,0]=3 56 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [2,0,0,0,0,0|0,0,0]=2 57 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [2,0,0,0,0,0|1,0,1]=4 58 B9R1.6 CC(c1ccccc1)N CHEBI:670 [2,0,0,0,0,0|1,0,1]=4 59 B9R1.6 CC(c1ccccc1)O CHEBI:669 [2,0,0,0,0,0|0,0,2]=4 60 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [2,0,0,0,0,0|2,0,0]=4 61 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [2,0,0,0,0,0|2,0,0]=4 62 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [2,0,0,0,0,0|1,0,1]=4 63 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [2,0,0,0,0,0|0,0,2]=4 64 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [2,0,0,0,0,0|1,0,1]=4 65 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [2,0,0,0,0,0|0,0,2]=4 66 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [2,0,0,0,0,0|1,0,1]=4 67 B9R1.6 c1cc(cnc1)C(=O)N CHEBI:17154 [2,0,0,0,0,0|2,0,0]=4 68 B9R1.6 c1cc(cnc1)C(=O)O CHEBI:15940 [2,0,0,0,0,0|1,0,0]=3 69 B9R1.6 c1cc(cnc1)C(=O)[O-] CHEBI:32544 [2,0,0,0,0,0|1,0,1]=4 70 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [2,0,0,0,0,0|2,0,0]=4 71 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [2,0,0,0,0,0|1,0,0]=3 72 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [2,0,0,0,0,0|0,0,0]=2 73 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:113455 [2,0,0,0,0,0|0,0,1]=3 74 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:16150 [2,0,0,0,0,0|0,0,1]=3 75 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [2,0,0,0,0,0|1,0,0]=3 76 B9R1.6 c1ccc(cc1)S(=O)[O-] CHEBI:38100 [2,0,0,0,0,0|1,0,1]=4 77 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [2,0,0,0,0,0|1,0,1]=4 78 B9R1.6 c1ccc(cc1)[N+](=O)[O-] CHEBI:27798 [2,0,0,0,0,0|1,0,1]=4 79 B9R1.6 c1ccnc(c1)C(=O)N CHEBI:8200 [2,0,0,0,0,0|2,0,0]=4 80 B9R1.6 c1ccnc(c1)C(=O)O CHEBI:28747 [2,0,0,0,0,0|1,0,0]=3 81 B9R1.6 c1ccnc(c1)C(=O)[O-] CHEBI:38184 [2,0,0,0,0,0|1,0,1]=4 82 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [2,0,0,0,0,0|2,0,0]=4 83 B9R1.6 c1cnccc1C(=O)N CHEBI:6031 [2,0,0,0,0,0|2,0,0]=4 84 B9R1.6 c1cnccc1C(=O)O CHEBI:6032 [2,0,0,0,0,0|1,0,0]=3 85 B9R1.8 CCCc1ccccc1 CHEBI:42630 [2,0,0,0,0,0|0,0,1]=3 86 B9R1.8 CCOc1ccccc1 CHEBI:67129 [2,0,0,0,0,0|0,0,0]=2 87 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [2,0,0,0,0,0|1,0,1]=4 88 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [2,0,0,0,0,0|1,0,1]=4 89 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [2,0,0,0,0,0|1,0,1]=4 90 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [2,0,0,0,0,0|1,0,1]=4 91 B11R1.22 CCC(=O)c1ccc(cc1)C CHEBI:59335 [1,1,0,0,0,0|0,0,0]=2 92 B11R1.22 COC(=O)c1ccc(cc1)O CHEBI:31835 [1,1,0,0,0,0|0,0,0]=2 93 B11R1.22 [*]OC(=O)c1ccc(cc1)O CHEBI:79323 [1,1,0,0,0,0|1,0,0]=3 94 B11R1.22 c1cc(ccc1C(=O)CO)O CHEBI:35164 [1,1,0,0,0,0|1,0,0]=3 95 B11R1.23 c1cc(cc(c1)Cl)C(=O)OO CHEBI:52091 [1,1,0,0,0,0|1,0,0]=3 96 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [1,1,0,0,0,0|0,0,1]=3 97 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [1,1,0,0,0,0|0,0,0]=2 98 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [1,1,0,0,0,0|0,0,0]=2 99 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [1,1,0,0,0,0|0,0,0]=2 100 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [1,1,0,0,0,0|1,0,1]=4 101 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [1,1,0,0,0,0|1,0,1]=4 102 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [1,1,0,0,0,0|1,0,1]=4 103 B11R1.222 COC(=O)c1ccccc1N CHEBI:73244 [1,1,0,0,0,0|0,0,0]=2 104 B11R1.222 COC(=O)c1ccccc1O CHEBI:31832 [1,1,0,0,0,0|0,0,0]=2 105 B11R1.222 c1ccc(c(c1)C(=O)NO)O CHEBI:45615 [1,1,0,0,0,0|2,0,0]=4 106 B11R1.1 c1cc(ccc1\C=C\CO)O CHEBI:28386 [1,1,0,0,0,0|2,0,0]=4 107 B11R1.1 c1cc(ccc1\C=C\CO)O CHEBI:64555 [1,1,0,0,0,0|2,0,0]=4 108 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [1,1,0,0,0,0|0,1,1]=4 109 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,1,0,0,0,0|0,0,2]=4 110 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [1,1,0,0,0,0|1,0,1]=4 111 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [1,1,0,0,0,0|1,0,1]=4 112 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [1,1,0,0,0,0|1,0,1]=4 113 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [1,1,0,0,0,0|1,0,1]=4 114 B13R1.44 c1ccc(cc1)CC(=O)NCC=O CHEBI:60542 [0,1,0,0,0,1|1,0,1]=4 115 B13R1.47 CCOC(=O)C(=O)c1ccccc1 CHEBI:84260 [0,1,0,0,0,1|0,0,0]=2 116 B13R1.47 CCOC(=O)C(c1ccccc1)O CHEBI:38750 [0,1,0,0,0,1|0,0,0]=2 117 B13R1.47 CCOC(=O)[C@@H](c1ccccc1)O CHEBI:78406 [0,1,0,0,0,1|0,0,0]=2 118 B13R1.47 CCOC(=O)[C@H](c1ccccc1)O CHEBI:78405 [0,1,0,0,0,1|0,0,0]=2 119 B13R1.17 CCCOC(=O)c1ccc(cc1)O CHEBI:32063 [0,2,0,0,0,0|0,0,0]=2 120 B13R1.21 Cc1ccc(cc1)C(=O)C(C)NC CHEBI:59331 [0,2,0,0,0,0|2,0,0]=4 121 B13R1.466 CCOC(=O)c1ccc(c(c1)O)O CHEBI:132364 [0,2,0,0,0,0|0,0,0]=2 122 B13R1.1511 CCOC(=O)c1cnc(nc1O)N CHEBI:39721 [0,2,0,0,0,0|2,0,0]=4 123 B13R1.446 c1cc(c(cc1O)C(=O)CCN)N CHEBI:28715 [0,2,0,0,0,0|2,0,0]=4 124 B13R1.446 c1cc(c(cc1O)C(=O)CC[NH3+])N CHEBI:62214 [0,2,0,0,0,0|2,0,0]=4 125 B13R1.24 CC#CC#CC(=O)c1ccccc1 CHEBI:3369 [0,2,0,0,0,0|1,0,1]=4 126 B13R1.24 CNCCCC(=O)c1cccnc1 CHEBI:37753 [0,2,0,0,0,0|2,0,0]=4 127 B13R1.24 C[NH2+]CCCC(=O)c1cccnc1 CHEBI:66878 [0,2,0,0,0,0|2,0,0]=4 128 B13R1.45 CC(C)COC(=O)c1ccccc1 CHEBI:87500 [0,2,0,0,0,0|0,0,0]=2 129 B13R1.45 c1ccc(cc1)C(=O)CCC(=O)O CHEBI:64437 [0,2,0,0,0,0|1,0,1]=4 130 B13R1.45 c1ccc(cc1)C(=O)NCC(=O)O CHEBI:18089 [0,2,0,0,0,0|1,0,1]=4 131 B13R1.45 c1ccc(cc1)C(=O)NCC(=O)[O-] CHEBI:606565 [0,2,0,0,0,0|1,0,1]=4 132 B13R1.674 c1ccc(c(c1)C(=O)OCCO)O CHEBI:86541 [0,2,0,0,0,0|0,0,0]=2 133 B13R1.201 CC(C)OC(=O)c1ccccc1O CHEBI:38703 [0,2,0,0,0,0|0,0,0]=2 134 B13R1.352 CC(C)(C)OC(=O)c1ccccc1 CHEBI:34034 [0,2,0,0,0,0|0,0,0]=2 135 B11R2.1 B1(c2ccccc2CO1)O CHEBI:78238 [1,0,0,1,0,0|1,0,1]=4 136 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [1,0,0,1,0,0|1,0,1]=4 137 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [1,0,0,1,0,0|1,0,0]=3 138 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [1,0,0,1,0,0|0,0,0]=2 139 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,1,0,0|0,0,2]=4 140 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [1,0,0,1,0,0|1,0,0]=3 141 B11R2.1 c1ccc2c(c1)COC2=O CHEBI:38085 [1,0,0,1,0,0|0,0,0]=2 142 B11R2.1 c1ccc2c(c1)c(=O)[nH]s2 CHEBI:167099 [1,0,0,1,0,0|2,0,0]=4 143 B11R2.20 c1ccc2=COCC=c2c1 CHEBI:36116 [1,0,0,1,0,0|0,0,1]=3 144 B11R2.20 c1ccc2c(c1)C=CCO2 CHEBI:35601 [1,0,0,1,0,0|2,0,0]=4 145 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [1,0,0,1,0,0|1,0,0]=3 146 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [1,0,0,1,0,0|1,0,1]=4 147 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [1,0,0,1,0,0|2,0,0]=4 148 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [1,0,0,1,0,0|2,0,0]=4 149 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [1,0,0,1,0,0|0,0,1]=3 150 B11R2.20 c1ccc2c(c1)COC=C2 CHEBI:36115 [1,0,0,1,0,0|2,0,0]=4 151 B13R2.64 c1ccc(cc1)CC2=NCCN2 CHEBI:28502 [0,0,0,1,0,1|2,0,0]=4 152 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [0,0,0,1,0,1|1,0,1]=4 153 B13R2.10 c1ccc(cc1)C2=NCC(=O)O2 CHEBI:60296 [0,1,0,1,0,0|1,0,1]=4 154 B13R2.342 Cc1cccc2c1CCNC2=O CHEBI:41928 [0,1,0,1,0,0|1,0,0]=3 155 B13R2.12159 c1ccc2c(c1)C(=O)OI2(=O)O CHEBI:52701 [0,1,0,1,0,0|2,0,0]=4 156 B9R1.11 CCC(=O)n1ccnc1 CHEBI:27449 [1,0,0,0,1,0|2,0,0]=4 157 B13R1.42 c1ccc(cc1)CCC(=O)CCO CHEBI:66037 [0,0,0,0,0,2|2,0,0]=4