0 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,0,0,0,0,0|2,0,0]=2 1 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,0,0,0,0,0|2,0,0]=2 2 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,0,0,0,0,0|1,0,1]=2 3 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,0,0,0,0,0|1,0,0]=1 4 B12R2.18 c1ccc2c(c1)c(c([nH]2)O)O CHEBI:17828 [0,0,0,0,0,0|1,0,1]=2 5 B11R2.1 B1(c2ccccc2CO1)O CHEBI:78238 [1,0,0,0,0,0|3,0,0]=4 6 B11R2.1 C=C1C=Nc2c1cccc2 CHEBI:63905 [1,0,0,0,0,0|2,0,1]=4 7 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [1,0,0,0,0,0|2,0,0]=3 8 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [1,0,0,0,0,0|1,0,2]=4 9 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [1,0,0,0,0,0|1,0,2]=4 10 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,0,0,0|2,0,1]=4 11 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [1,0,0,0,0,0|2,0,0]=3 12 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [1,0,0,0,0,0|1,0,0]=2 13 B11R2.1 c1ccc2c(c1)ccn2Br CHEBI:52517 [1,0,0,0,0,0|2,0,0]=3 14 B11R2.1 c1ccc2c(c1)ccn2Cl CHEBI:52510 [1,0,0,0,0,0|2,0,0]=3 15 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [1,0,0,0,0,0|2,0,0]=3 16 B11R2.10 Cc1nc2ccccc2o1 CHEBI:51603 [1,0,0,0,0,0|2,0,1]=4 17 B11R2.10 c1cc2c([nH]c(=O)o2)nc1 CHEBI:38580 [1,0,0,0,0,0|2,0,0]=3 18 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [1,0,0,0,0,0|1,0,1]=3 19 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [1,0,0,0,0,0|2,0,0]=3 20 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [1,0,0,0,0,0|1,0,0]=2 21 B11R2.10 c1ccc2c(c1)[nH]c(n2)N CHEBI:27822 [1,0,0,0,0,0|1,0,1]=3 22 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [1,0,0,0,0,0|2,0,0]=3 23 B11R2.10 c1ccc2c(c1)nc(s2)O CHEBI:115196 [1,0,0,0,0,0|1,0,2]=4 24 B11R2.10 c1ccc2c(c1)nc(s2)S CHEBI:34292 [1,0,0,0,0,0|1,1,1]=4 25 B13R2.135 c1ccc2c(c1)CC(=O)C2C=O CHEBI:28779 [0,1,0,0,0,0|2,0,1]=4 26 B13R2.359 CC1(c2ccccc2NC1=O)O CHEBI:28254 [0,1,0,0,0,0|1,0,0]=2 27 B13R2.3028 c1cc2c(cc1N)C(=O)C(=O)N2 CHEBI:59593 [0,1,0,0,0,0|1,0,1]=3 28 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,0,1,0,0,0|2,0,1]=4 29 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [0,0,1,0,0,0|3,0,0]=4 30 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [0,0,1,0,0,0|3,0,0]=4 31 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [0,0,1,0,0,0|3,0,0]=4 32 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,0,1,0,0,0|2,0,1]=4 33 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,0,1,0,0,0|2,0,1]=4 34 B11R1.36 c1ccc(cc1)C(C(=O)O)N CHEBI:55484 [0,0,1,0,0,0|3,0,0]=4 35 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [0,0,1,0,0,0|2,0,0]=3 36 B11R1.36 c1ccc(cc1)C(C(=O)[O-])O CHEBI:25147 [0,0,1,0,0,0|2,0,0]=3 37 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)N CHEBI:439819 [0,0,1,0,0,0|3,0,0]=4 38 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [0,0,1,0,0,0|2,0,0]=3 39 B11R1.36 c1ccc(cc1)[C@@H](C(=O)[O-])O CHEBI:17756 [0,0,1,0,0,0|2,0,0]=3 40 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [0,0,1,0,0,0|1,0,0]=2 41 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)N CHEBI:44962 [0,0,1,0,0,0|3,0,0]=4 42 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [0,0,1,0,0,0|2,0,0]=3 43 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])O CHEBI:32382 [0,0,1,0,0,0|2,0,0]=3 44 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])[NH3+] CHEBI:77399 [0,0,1,0,0,0|3,0,0]=4 45 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [0,0,1,0,0,0|1,1,1]=4 46 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [0,0,1,0,0,0|1,1,1]=4 47 B11R1.41 c1ccc(c(c1)C=O)NC=O CHEBI:18033 [0,0,1,0,0,0|1,0,1]=3 48 B13R2.32 c1ccc2c(c1)c(=O)c(c[nH]2)O CHEBI:16569 [0,0,0,0,0,1|1,0,2]=4 49 B13R2.32 c1ccc2c(c1)c(=O)c(c[nH]2)[O-] CHEBI:57819 [0,0,0,0,0,1|1,0,2]=4 50 B13R2.32 c1ccc2c(c1)c(c(cn2)O)O CHEBI:28788 [0,0,0,0,0,1|1,0,2]=4 51 B13R2.32 c1ccc2c(c1)ccc(c2O)O CHEBI:17435 [0,0,0,0,0,1|2,0,1]=4 52 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [0,0,0,0,0,1|2,0,0]=3 53 B13R2.328 c1ccc2c(c1)C(=O)CC(=O)N2 CHEBI:85653 [0,0,0,0,0,1|1,0,1]=3 54 B13R2.328 c1ccc2c(c1)c(=O)[nH]c(=N)[nH]2 CHEBI:85558 [0,0,0,0,0,1|2,0,1]=4 55 B13R2.328 c1ccc2c(c1)c(cc(=O)[nH]2)O CHEBI:75926 [0,0,0,0,0,1|1,0,0]=2 56 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)O CHEBI:40070 [0,0,0,0,0,1|2,0,0]=3 57 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)[O-] CHEBI:77858 [0,0,0,0,0,1|2,0,1]=4 58 B13R2.369 Cc1cc2ccccc2[nH]c1=O CHEBI:20114 [0,0,0,0,0,1|2,0,0]=3 59 B13R2.369 c1ccc2c(c1)NC(=O)C(O2)O CHEBI:63559 [0,0,0,0,0,1|1,0,0]=2 60 B13R2.369 c1ccc2cc(c(cc2c1)O)O CHEBI:38135 [0,0,0,0,0,1|2,0,1]=4 61 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,0,1,0,0,0|1,0,1]=4 62 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,0,1,0,0,0|2,0,0]=4 63 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,0,1,0,0,0|1,0,0]=3 64 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,0,1,0,0,0|2,0,0]=4 65 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [1,0,1,0,0,0|1,0,0]=3 66 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [1,0,1,0,0,0|2,0,0]=4 67 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,0,1,0,0,0|1,0,0]=3 68 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,0,1,0,0,0|1,0,0]=3 69 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,0,1,0,0,0|1,0,1]=4 70 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [1,0,1,0,0,0|0,0,0]=2 71 B10R1.18 c1ccc(cc1)NC(=S)N CHEBI:46261 [1,0,1,0,0,0|0,1,0]=3 72 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [1,0,1,0,0,0|2,0,0]=4 73 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,0,1,0,0,0|1,0,1]=4 74 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,0,1,0,0,0|1,0,1]=4 75 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,0,1,0,0,0|1,0,1]=4 76 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [1,0,1,0,0,0|2,0,0]=4 77 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [1,0,1,0,0,0|2,0,0]=4 78 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [1,0,1,0,0,0|2,0,0]=4 79 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,0,1,0,0,0|2,0,0]=4 80 B10R1.20 c1ccc(c(c1)C=O)C=O CHEBI:70851 [1,0,1,0,0,0|1,0,1]=4 81 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [1,0,1,0,0,0|2,0,0]=4 82 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [1,0,1,0,0,0|2,0,0]=4 83 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [1,0,1,0,0,0|2,0,0]=4 84 B10R1.61 c1cc(c(nc1)N)C(=O)O CHEBI:68572 [1,0,1,0,0,0|2,0,0]=4 85 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [1,0,1,0,0,0|2,0,0]=4 86 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [1,0,1,0,0,0|2,0,0]=4 87 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [1,0,1,0,0,0|2,0,0]=4 88 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [1,0,1,0,0,0|1,0,0]=3 89 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [1,0,1,0,0,0|2,0,0]=4 90 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [1,0,1,0,0,0|2,0,0]=4 91 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [1,0,1,0,0,0|1,0,1]=4 92 B10R1.61 c1ccc(c(c1)N)[As](O)O CHEBI:50024 [1,0,1,0,0,0|0,1,1]=4 93 B10R1.61 c1cncc(c1N)C(=O)O CHEBI:68577 [1,0,1,0,0,0|2,0,0]=4 94 B10R2.7 c1cc2c(nc1)nc[nH]2 CHEBI:59952 [2,0,0,0,0,0|1,0,1]=4 95 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [2,0,0,0,0,0|2,0,0]=4 96 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [2,0,0,0,0,0|2,0,0]=4 97 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [2,0,0,0,0,0|2,0,0]=4 98 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [2,0,0,0,0,0|1,0,1]=4 99 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [2,0,0,0,0,0|1,0,1]=4 100 B10R2.7 c1ccc2c(c1)[n-]cn2 CHEBI:33173 [2,0,0,0,0,0|0,0,2]=4 101 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [2,0,0,0,0,0|0,0,1]=3 102 B10R2.7 c1ccc2c(c1)[nH]nn2 CHEBI:75331 [2,0,0,0,0,0|1,0,1]=4 103 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [2,0,0,0,0,0|1,0,0]=3 104 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [2,0,0,0,0,0|2,0,0]=4 105 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [2,0,0,0,0,0|2,0,0]=4 106 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [2,0,0,0,0,0|2,0,0]=4 107 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [2,0,0,0,0,0|1,0,1]=4 108 B10R2.7 c1ccc2c(c1)ncs2 CHEBI:45993 [2,0,0,0,0,0|1,0,1]=4 109 B12R1.20 c1cc(ccc1C(C(=O)N)N)O CHEBI:58991 [0,1,1,0,0,0|2,0,0]=4 110 B12R1.20 c1cc(ccc1C(C(=O)O)O)O CHEBI:16388 [0,1,1,0,0,0|2,0,0]=4 111 B12R1.20 c1cc(ccc1C(C(=O)[O-])O)O CHEBI:32804 [0,1,1,0,0,0|2,0,0]=4 112 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)O)O CHEBI:32802 [0,1,1,0,0,0|2,0,0]=4 113 B12R1.20 c1cc(ccc1[C@@H](C(=O)[O-])O)O CHEBI:17210 [0,1,1,0,0,0|2,0,0]=4 114 B12R1.20 c1cc(ccc1[C@H](C(=O)O)O)O CHEBI:32803 [0,1,1,0,0,0|2,0,0]=4 115 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])O)O CHEBI:27996 [0,1,1,0,0,0|2,0,0]=4 116 B12R1.225 c1cc(cc(c1)O)C(C(=O)O)O CHEBI:86553 [0,1,1,0,0,0|2,0,0]=4 117 B12R1.253 CC(c1ccccc1)(C(=O)O)O CHEBI:50392 [0,1,1,0,0,0|2,0,0]=4 118 B12R1.253 C[C@](c1ccccc1)(C(=O)O)O CHEBI:40741 [0,1,1,0,0,0|2,0,0]=4 119 B12R1.478 c1ccc(cc1)C(CO)C(=O)O CHEBI:30765 [0,1,1,0,0,0|2,0,0]=4 120 B12R1.478 c1ccc(cc1)C(CO)C(=O)[O-] CHEBI:17000 [0,1,1,0,0,0|2,0,0]=4 121 B12R1.478 c1ccc(cc1)[C@@H](CO)C(=O)O CHEBI:30766 [0,1,1,0,0,0|2,0,0]=4 122 B12R1.478 c1ccc(cc1)[C@H](CO)C(=O)O CHEBI:30767 [0,1,1,0,0,0|2,0,0]=4 123 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,1,1,0,0,0|2,0,0]=4 124 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,1,1,0,0,0|2,0,0]=4 125 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,1,1,0,0,0|2,0,0]=4 126 B12R1.283 c1ccc(c(c1)C(=O)O)NC=O CHEBI:36575 [0,1,1,0,0,0|1,0,0]=3 127 B12R1.283 c1ccc(c(c1)C(=O)[O-])NC=O CHEBI:18410 [0,1,1,0,0,0|1,0,1]=4 128 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [1,1,0,0,0,0|1,0,1]=4 129 B12R2.1 c1ccc2c(c1)c(c[nH]2)CN CHEBI:65009 [1,1,0,0,0,0|2,0,0]=4 130 B12R2.1 c1ccc2c(c1)c(c[nH]2)CO CHEBI:24814 [1,1,0,0,0,0|1,0,0]=3 131 B12R2.132 c1cc2c(cc1Br)c(c[nH]2)O CHEBI:90247 [1,1,0,0,0,0|1,0,0]=3 132 B12R2.32 c1ccc2c(c1)[nH]c(n2)C=O CHEBI:36636 [1,1,0,0,0,0|0,0,1]=3 133 B12R2.202 c1nc(c2c(n1)[nH]c(=O)[nH]2)N CHEBI:134104 [1,1,0,0,0,0|2,0,0]=4 134 B12R2.606 c1cc2c(cc1Br)oc(=O)[nH]2 CHEBI:77861 [1,1,0,0,0,0|1,0,0]=3 135 B12R2.606 c1cc2c(cc1O)oc(=O)s2 CHEBI:568021 [1,1,0,0,0,0|2,0,0]=4 136 B14R2.92 c1ccc2c(c1)c(=O)c(c[nH]2)C=O CHEBI:74805 [0,1,0,0,0,1|1,0,1]=4 137 B14R2.92 c1ccc2c(c1)ccc(c2O)C=O CHEBI:28091 [0,1,0,0,0,1|2,0,0]=4 138 B14R2.7724 Cn1c2ccccc2c(=O)oc1=O CHEBI:59054 [0,1,0,0,0,1|2,0,0]=4 139 B14R2.8188 c1ccc2c(c1)N(C(=O)C(O2)O)O CHEBI:63558 [0,1,0,0,0,1|1,0,0]=3 140 B14R2.450 Cc1c2ccccc2[nH]c1C(=O)O CHEBI:85902 [0,2,0,0,0,0|2,0,0]=4 141 B14R2.450 Cc1c2ccccc2[nH]c1C(=O)[O-] CHEBI:85502 [0,2,0,0,0,0|2,0,0]=4 142 B14R2.4217 c1cc2c(cc1Cl)oc(=O)n2CO CHEBI:38811 [0,2,0,0,0,0|1,0,0]=3 143 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,1,1,0,0|2,0,0]=4 144 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,0,1,0,0,1|1,0,1]=4 145 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,0,1,0,0,1|2,0,0]=4 146 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,0,1,0,0,1|2,0,0]=4 147 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,0,1,0,0,1|2,0,0]=4 148 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,0,1,0,0,1|2,0,0]=4