0 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [0,0,0,0,0,0|2,0,0]=2 1 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [0,0,0,0,0,0|2,0,0]=2 2 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [0,0,0,0,0,0|0,0,0]=0 3 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75316 [0,0,0,0,0,0|0,0,1]=1 4 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75317 [0,0,0,0,0,0|0,0,1]=1 5 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [1,0,0,0,0,0|1,0,1]=3 6 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [1,0,0,0,0,0|1,1,1]=4 7 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,0,0,0,0,0|1,0,0]=2 8 B13R1.45 c1cc(cnc1)C(=O)CCC(=O)O CHEBI:66951 [0,1,0,0,0,0|1,0,1]=3 9 B13R1.45 c1cc(cnc1)C(=O)CCC(=O)[O-] CHEBI:66942 [0,1,0,0,0,0|1,0,2]=4 10 B13R1.45 c1cc(cnc1)C(=O)NCC(=O)O CHEBI:7563 [0,1,0,0,0,0|2,0,1]=4 11 B13R1.45 c1ccc(cc1)C(=O)CCC(=O)O CHEBI:64437 [0,1,0,0,0,0|0,0,1]=2 12 B13R1.45 c1ccc(cc1)C(=O)NCC(=O)O CHEBI:18089 [0,1,0,0,0,0|1,0,1]=3 13 B13R1.45 c1ccc(cc1)C(=O)NCC(=O)[O-] CHEBI:606565 [0,1,0,0,0,0|1,0,2]=4 14 B13R1.351 c1ccc(cc1)CC[C@@H](C(=O)O)N CHEBI:43103 [0,1,0,0,0,0|0,0,0]=1 15 B13R2.10 c1ccc(cc1)C2=NCC(=O)O2 CHEBI:60296 [0,0,0,1,0,0|1,0,1]=3 16 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)O CHEBI:24809 [0,0,0,1,0,0|1,0,2]=4 17 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,0,0,0,1,0|1,0,2]=4 18 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,0,0,0,1,0|2,0,0]=3 19 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,0,0,0,1,0|3,0,0]=4 20 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,0,0,0,1,0|1,0,2]=4 21 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,0,0,0,1,0|1,0,2]=4 22 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,0,0,0,1,0|1,0,2]=4 23 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [0,0,0,0,1,0|0,0,2]=3 24 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,0,0,0,1,0|0,0,0]=1 25 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,0,0,0,1,0|0,0,1]=2 26 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [0,0,0,0,1,0|1,0,0]=2 27 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [0,0,0,0,1,0|1,0,0]=2 28 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [0,0,0,0,1,0|1,0,1]=3 29 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,0,0,0,1,0|1,0,2]=4 30 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,0,0,0,1,0|0,0,2]=3 31 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,0,0,0,1,0|0,0,3]=4 32 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,0,0,0,1,0|1,0,2]=4 33 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,0,0,0,1,0|1,0,2]=4 34 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,0,0,0,1,0|0,0,2]=3 35 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,0,0,0,1,0|0,0,2]=3 36 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,0,0,0,1,0|0,0,3]=4 37 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,0,0,0,1,0|0,0,3]=4 38 B11R1.172 c1cc(sc1)CCCC(=O)O CHEBI:40114 [0,0,0,0,1,0|1,0,0]=2 39 B13R1.337 CC(=O)OCCCc1ccccc1 CHEBI:81257 [0,0,0,0,0,1|1,0,0]=2 40 B13R1.337 CC(=O)OC\C=C\c1ccccc1 CHEBI:31402 [0,0,0,0,0,1|1,0,2]=4 41 B13R1.337 c1ccc(cc1)CCCCC(=O)O CHEBI:40131 [0,0,0,0,0,1|0,0,0]=1 42 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|0,0,1]=3 43 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [2,0,0,0,0,0|1,0,1]=4 44 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [2,0,0,0,0,0|1,0,0]=3 45 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [2,0,0,0,0,0|1,0,1]=4 46 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [2,0,0,0,0,0|1,0,1]=4 47 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [2,0,0,0,0,0|1,0,1]=4 48 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [2,0,0,0,0,0|1,0,0]=3 49 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [2,0,0,0,0,0|0,0,2]=4 50 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [2,0,0,0,0,0|0,0,2]=4 51 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [2,0,0,0,0,0|0,0,2]=4 52 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [2,0,0,0,0,0|0,0,2]=4 53 B12R1.27 c1ccc(cc1)NCC(CO)O CHEBI:53758 [1,1,0,0,0,0|1,0,1]=4 54 B12R1.30 c1cc(cnc1)C(=O)CCC=O CHEBI:66879 [1,1,0,0,0,0|1,0,1]=4 55 B12R1.267 Cc1ccccc1CCCC=C CHEBI:48651 [1,1,0,0,0,0|1,0,0]=3 56 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [0,1,0,0,1,0|1,0,0]=3 57 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [0,1,0,0,1,0|0,0,0]=2 58 B12R1.21 c1cc(ccc1CCC(=O)[O-])O CHEBI:16331 [0,1,0,0,1,0|0,0,1]=3 59 B12R1.21 c1cc(ccc1NCC(=O)O)O CHEBI:55443 [0,1,0,0,1,0|1,0,0]=3 60 B12R1.21 c1cc(ccc1OCC(=O)O)Cl CHEBI:1808 [0,1,0,0,1,0|1,0,0]=3 61 B12R1.21 c1cc(ccc1OCC(=O)[O-])Cl CHEBI:28739 [0,1,0,0,1,0|1,0,1]=4 62 B12R1.21 c1cc(ccc1\C=C/C(=O)O)O CHEBI:17450 [0,1,0,0,1,0|0,0,2]=4 63 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl CHEBI:61116 [0,1,0,0,1,0|0,0,2]=4 64 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:32374 [0,1,0,0,1,0|0,0,2]=4 65 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:36090 [0,1,0,0,1,0|0,0,2]=4 66 B12R1.43 C1C=CCC(=C1)C[C@@H](C(=O)O)N CHEBI:27940 [0,1,0,0,1,0|0,0,2]=4 67 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,1,0,0,1,0|0,0,2]=4 68 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,1,0,0,1,0|0,0,1]=3 69 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,1,0,0,1,0|0,0,2]=4 70 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,1,0,0,1,0|0,0,0]=2 71 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,1,0,0,1,0|0,0,0]=2 72 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,1,0,0,1,0|0,0,0]=2 73 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,1,0,0,1,0|0,0,1]=3 74 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,1,0,0,1,0|0,0,1]=3 75 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,1,0,0,1,0|1,0,0]=3 76 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,1,0,0,1,0|0,0,0]=2 77 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,1,0,0,1,0|0,0,0]=2 78 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,1,0,0,1,0|0,0,0]=2 79 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,1,0,0,1,0|0,0,1]=3 80 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,1,0,0,1,0|0,0,1]=3 81 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [0,1,0,0,1,0|0,0,1]=3 82 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,1,0,0,1,0|0,0,0]=2 83 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,1,0,0,1,0|0,0,0]=2 84 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,1,0,0,1,0|0,0,0]=2 85 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,1,0,0,1,0|0,0,1]=3 86 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,1,0,0,1,0|0,0,1]=3 87 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [0,1,0,0,1,0|0,0,1]=3 88 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,1,0,0,1,0|0,0,1]=3 89 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,1,0,0,1,0|0,0,2]=4 90 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,1,0,0,1,0|0,0,0]=2 91 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,1,0,0,1,0|0,0,0]=2 92 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,1,0,0,1,0|0,0,1]=3 93 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,1,0,0,1,0|0,0,1]=3 94 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,1,0,0,1,0|0,0,0]=2 95 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,1,0,0,1,0|0,0,0]=2 96 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,1,0,0,1,0|0,0,1]=3 97 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,1,0,0,1,0|0,0,0]=2 98 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,1,0,0,1,0|0,0,0]=2 99 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,1,0,0,1,0|0,0,1]=3 100 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,1,0,0,1,0|0,0,0]=2 101 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,1,0,0,1,0|0,0,1]=3 102 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,1,0,0,1,0|0,0,2]=4 103 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,1,0,0,1,0|0,0,2]=4 104 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,1,0,0,1,0|0,0,2]=4 105 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O CHEBI:61118 [0,1,0,0,1,0|0,0,2]=4 106 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,1,0,0,1,0|0,0,0]=2 107 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,1,0,0,1,0|0,0,1]=3 108 B12R1.226 c1cc(cc(c1)O)\C=C/C(=O)O CHEBI:47926 [0,1,0,0,1,0|0,0,2]=4 109 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:32357 [0,1,0,0,1,0|0,0,2]=4 110 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:47925 [0,1,0,0,1,0|0,0,2]=4 111 B12R1.54 c1cc(sc1)C(=O)CCC(=O)O CHEBI:64434 [0,1,0,0,1,0|1,0,1]=4 112 B14R1.423 c1cc(cnc1)CC(=O)NCC(=O)O CHEBI:71057 [0,1,0,0,0,1|1,0,1]=4 113 B14R1.423 c1ccc(cc1)CC(=O)NCC(=O)O CHEBI:27480 [0,1,0,0,0,1|0,0,1]=3 114 B14R1.423 c1ccc(cc1)CC(=O)NCC(=O)[O-] CHEBI:60874 [0,1,0,0,0,1|0,0,2]=4 115 B14R1.423 c1ccnc(c1)CC(=O)NCC(=O)O CHEBI:68456 [0,1,0,0,0,1|1,0,1]=4 116 B14R1.423 c1cnccc1CC(=O)NCC(=O)O CHEBI:71264 [0,1,0,0,0,1|1,0,1]=4 117 B14R1.818 c1ccc(cc1)COC(=O)CC(=O)O CHEBI:84093 [0,1,0,0,0,1|0,0,1]=3 118 B14R1.149 Cc1cccc(c1)C(=O)NCC(=O)O CHEBI:68500 [0,2,0,0,0,0|1,0,1]=4 119 B14R1.149 c1cc(cc(c1)O)C(=O)NCC(=O)O CHEBI:70824 [0,2,0,0,0,0|1,0,1]=4 120 B14R1.160 Cc1ccccc1C(=O)NCC(=O)O CHEBI:68455 [0,2,0,0,0,0|1,0,1]=4 121 B14R1.160 c1ccc(c(c1)C(=O)NCC(=O)O)O CHEBI:9008 [0,2,0,0,0,0|1,0,1]=4 122 B14R1.163 COC(=O)CNC(=O)c1ccccc1 CHEBI:70869 [0,2,0,0,0,0|1,0,1]=4 123 B14R1.415 CC(C(=O)O)NC(=O)c1ccccc1 CHEBI:71167 [0,2,0,0,0,0|1,0,1]=4 124 B14R1.415 C[C@@H](C(=O)O)NC(=O)c1ccccc1 CHEBI:71166 [0,2,0,0,0,0|1,0,1]=4 125 B14R1.415 c1ccc(cc1)C(=O)NC(C(=O)O)O CHEBI:68451 [0,2,0,0,0,0|1,0,1]=4 126 B14R1.678 Cc1ccc(cc1)C(=O)NCC(=O)O CHEBI:68552 [0,2,0,0,0,0|1,0,1]=4 127 B14R1.678 c1cc(ccc1C(=O)NCC(=O)O)N CHEBI:104011 [0,2,0,0,0,0|1,0,1]=4 128 B14R1.678 c1cc(ccc1C(=O)NCC(=O)O)O CHEBI:71018 [0,2,0,0,0,0|1,0,1]=4 129 B14R1.678 c1cc(ncc1C(=O)CCC(=O)O)O CHEBI:66946 [0,2,0,0,0,0|1,0,1]=4 130 B14R1.679 c1cc(ccc1SCC(=O)C(=O)O)Br CHEBI:8934 [0,2,0,0,0,0|1,0,1]=4 131 B14R1.679 c1cc(ccc1SC[C@@H](C(=O)O)N)Br CHEBI:17736 [0,2,0,0,0,0|1,0,0]=3 132 B14R1.679 c1cc(ccc1SC[C@@H](C(=O)[O-])[NH3+])Br CHEBI:58257 [0,2,0,0,0,0|1,0,1]=4 133 B14R1.520 CCCC(=O)OCCc1ccccc1 CHEBI:87413 [0,2,0,0,0,0|2,0,0]=4 134 B12R2.1081 CN1CCCc2c1cccc2 CHEBI:190941 [1,0,0,1,0,0|2,0,0]=4 135 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [1,0,0,1,0,0|1,0,0]=3 136 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,1,0|0,0,0]=2 137 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,1,1,0|0,0,2]=4 138 B14R2.2 c1ccc2c(c1)c(c[nH]2)CC(=O)O CHEBI:16411 [0,0,0,1,0,1|0,0,2]=4 139 B14R2.2 c1ccc2c(c1)ccn2CC(=O)O CHEBI:72814 [0,0,0,1,0,1|0,0,2]=4 140 B14R2.4514 CN1[C@@H](CCC1=O)c2cccnc2 CHEBI:68641 [0,1,0,1,0,0|2,0,0]=4 141 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [0,0,0,0,2,0|1,0,0]=3 142 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [0,0,0,0,2,0|2,0,0]=4 143 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [0,0,0,0,2,0|2,0,0]=4 144 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [0,0,0,0,2,0|2,0,0]=4 145 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [0,0,0,0,2,0|1,0,0]=3 146 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [0,0,0,0,2,0|1,0,0]=3 147 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [0,0,0,0,2,0|0,0,0]=2 148 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [0,0,0,0,2,0|0,0,1]=3 149 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [0,0,0,0,2,0|1,0,0]=3 150 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [0,0,0,0,2,0|2,0,0]=4 151 B10R1.66 c1c(nc[nH]1)CCC(=O)O CHEBI:73087 [0,0,0,0,2,0|2,0,0]=4