0 B13R2.369 Cc1c(nc2ccccc2n1)C CHEBI:132810 [0,0,0,0,0,0|3,0,1]=4 1 B13R2.369 Cc1cc2ccccc2[nH]c1=O CHEBI:20114 [0,0,0,0,0,0|1,0,0]=1 2 B13R2.369 Cc1cc2ccccc2cc1C CHEBI:48615 [0,0,0,0,0,0|3,0,0]=3 3 B13R2.369 c1ccc2c(c1)NC(=O)C(O2)O CHEBI:63559 [0,0,0,0,0,0|1,0,1]=2 4 B13R2.369 c1ccc2cc(c(cc2c1)O)O CHEBI:38135 [0,0,0,0,0,0|1,0,1]=2 5 B12R2.24 Cc1cc2ccccc2nc1 CHEBI:20140 [1,0,0,0,0,0|1,0,1]=3 6 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [1,0,0,0,0,0|2,0,0]=3 7 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [1,0,0,0,0,0|1,0,1]=3 8 B12R2.24 Cc1cnc2ccccc2n1 CHEBI:132812 [1,0,0,0,0,0|2,0,1]=4 9 B12R2.24 c1cc2cc(ccc2nc1)O CHEBI:48994 [1,0,0,0,0,0|2,0,0]=3 10 B12R2.24 c1cc2ccc(cc2nc1)O CHEBI:48980 [1,0,0,0,0,0|2,0,0]=3 11 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [1,0,0,0,0,0|1,0,2]=4 12 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [1,0,0,0,0,0|0,0,0]=1 13 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [1,0,0,0,0,0|1,0,0]=2 14 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [1,0,0,0,0,0|0,0,2]=3 15 B12R2.24 c1ccc2c(c1)ncc(n2)O CHEBI:38890 [1,0,0,0,0,0|1,0,1]=3 16 B12R2.24 c1ccc2cc(ccc2c1)N CHEBI:27878 [1,0,0,0,0,0|2,0,0]=3 17 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [1,0,0,0,0,0|1,0,0]=2 18 B14R2.8188 Cc1c(c(=O)c2ccccc2[nH]1)O CHEBI:29216 [0,1,0,0,0,0|1,0,0]=2 19 B14R2.8188 Cc1c(c(=O)c2ccccc2[nH]1)[O-] CHEBI:58616 [0,1,0,0,0,0|1,0,1]=3 20 B14R2.8188 c1ccc2c(c1)N(C(=O)C(O2)O)O CHEBI:63558 [0,1,0,0,0,0|1,0,1]=3 21 B14R2.8239 c1cc(=O)oc2c1cc(c(c2)O)O CHEBI:490095 [0,1,0,0,0,0|2,0,1]=4 22 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,0,1,0,0,0|1,0,0]=2 23 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [0,0,1,0,0,0|1,0,0]=2 24 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,0,1,0,0,0|2,0,0]=3 25 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,0,1,0,0,0|1,0,2]=4 26 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,0,1,0,0,0|1,0,2]=4 27 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,0,1,0,0,0|1,0,2]=4 28 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,0,1,0,0,0|1,0,2]=4 29 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,0,1,0,0,0|1,0,2]=4 30 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,0,1,0,0,0|1,0,2]=4 31 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,0,1,0,0,0|1,0,2]=4 32 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,0,1,0,0,0|1,0,2]=4 33 B12R1.385 c1cc(c(cc1\C=C\C=O)O)O CHEBI:28323 [0,0,1,0,0,0|2,0,1]=4 34 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,0,0,0,1,0|1,0,0]=2 35 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,0,0,0,1,0|1,0,1]=3 36 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,0,0,0,1,0|0,0,1]=2 37 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,0,0,0,1,0|0,0,1]=2 38 B12R2.18 c1ccc2c(c1)c(c([nH]2)O)O CHEBI:17828 [0,0,0,0,1,0|0,0,1]=2 39 B12R2.100 c1c[nH]c2=CC(=O)C(=O)C=c21 CHEBI:27406 [0,0,0,0,1,0|2,0,1]=4 40 B12R2.100 c1c[nH]c2c1cc(c(c2)O)O CHEBI:27404 [0,0,0,0,1,0|2,0,1]=4 41 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [1,0,1,0,0,0|1,0,0]=3 42 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [1,0,1,0,0,0|1,0,0]=3 43 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [1,0,1,0,0,0|1,0,0]=3 44 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [1,0,1,0,0,0|1,0,1]=4 45 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [1,0,1,0,0,0|0,0,0]=2 46 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [1,0,1,0,0,0|1,0,0]=3 47 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [1,0,1,0,0,0|1,0,0]=3 48 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [1,0,1,0,0,0|0,0,0]=2 49 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [1,0,1,0,0,0|0,0,0]=2 50 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [1,0,1,0,0,0|1,0,0]=3 51 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [1,0,1,0,0,0|1,0,0]=3 52 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [1,0,1,0,0,0|1,0,0]=3 53 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [1,0,1,0,0,0|1,0,0]=3 54 B11R1.41 c1ccc(c(c1)C=O)NC=O CHEBI:18033 [1,0,1,0,0,0|0,0,1]=3 55 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [1,0,1,0,0,0|1,0,1]=4 56 B11R1.1 c1cc(ccc1\C=C\C=O)O CHEBI:28353 [1,0,1,0,0,0|2,0,0]=4 57 B11R2.20 C1C=CC=C2N1C=CC=C2 CHEBI:36618 [2,0,0,0,0,0|2,0,0]=4 58 B11R2.20 c1cc2c(cccn2)nc1 CHEBI:36625 [2,0,0,0,0,0|1,0,1]=4 59 B11R2.20 c1cc2cccnc2nc1 CHEBI:36628 [2,0,0,0,0,0|1,0,1]=4 60 B11R2.20 c1cc2ccncc2nc1 CHEBI:36626 [2,0,0,0,0,0|1,0,1]=4 61 B11R2.20 c1cc2cnccc2nc1 CHEBI:36627 [2,0,0,0,0,0|1,0,1]=4 62 B11R2.20 c1cc[n+]2ccccc2c1 CHEBI:36646 [2,0,0,0,0,0|2,0,0]=4 63 B11R2.20 c1ccc2c(c1)C=CCO2 CHEBI:35601 [2,0,0,0,0,0|1,0,1]=4 64 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [2,0,0,0,0,0|1,0,1]=4 65 B11R2.20 c1ccc2c(c1)CC=CO2 CHEBI:35603 [2,0,0,0,0,0|1,0,1]=4 66 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [2,0,0,0,0,0|1,0,1]=4 67 B11R2.20 c1ccc2c(c1)COC=C2 CHEBI:36115 [2,0,0,0,0,0|2,0,0]=4 68 B11R2.20 c1ccc2c(c1)ccc[o+]2 CHEBI:36114 [2,0,0,0,0,0|1,0,0]=3 69 B11R2.20 c1ccc2c(c1)cccn2 CHEBI:17362 [2,0,0,0,0,0|0,0,1]=3 70 B11R2.20 c1ccc2c(c1)ccnn2 CHEBI:36617 [2,0,0,0,0,0|1,0,1]=4 71 B11R2.20 c1ccc2c(c1)cncn2 CHEBI:36621 [2,0,0,0,0,0|1,0,1]=4 72 B11R2.20 c1ccc2c(c1)nccn2 CHEBI:36616 [2,0,0,0,0,0|1,0,1]=4 73 B11R2.20 c1ccc2c[o+]ccc2c1 CHEBI:36119 [2,0,0,0,0,0|2,0,0]=4 74 B11R2.20 c1ccc2ccccc2c1 CHEBI:16482 [2,0,0,0,0,0|1,0,0]=3 75 B11R2.20 c1ccc2cnccc2c1 CHEBI:16092 [2,0,0,0,0,0|2,0,0]=4 76 B13R1.133 c1cc(ccc1CC(=O)C(=O)O)O CHEBI:15999 [0,1,1,0,0,0|2,0,0]=4 77 B13R1.133 c1cc(ccc1\C=C(\C(=O)O)/O)O CHEBI:27683 [0,1,1,0,0,0|1,0,0]=3 78 B13R1.133 c1cc(ccc1\C=C(\C(=O)O)/S)I CHEBI:130910 [0,1,1,0,0,0|1,1,0]=4 79 B13R1.152 C[C@@H](c1ccccc1)C(=O)C(=O)O CHEBI:74122 [0,1,1,0,0,0|2,0,0]=4 80 B13R1.152 c1ccc(cc1)[C@@H](C(=O)C(=O)O)O CHEBI:73985 [0,1,1,0,0,0|2,0,0]=4 81 B13R1.418 c1ccc(cc1)C\C(=N\O)\C(=O)O CHEBI:131386 [0,1,1,0,0,0|1,0,1]=4 82 B13R2.32 Cc1ccc2ccccc2c1C CHEBI:34052 [1,1,0,0,0,0|2,0,0]=4 83 B13R2.32 c1ccc2c(c1)c(=O)c(c[nH]2)O CHEBI:16569 [1,1,0,0,0,0|0,0,0]=2 84 B13R2.32 c1ccc2c(c1)c(=O)c(c[nH]2)[O-] CHEBI:57819 [1,1,0,0,0,0|0,0,1]=3 85 B13R2.32 c1ccc2c(c1)c(c(cn2)O)O CHEBI:28788 [1,1,0,0,0,0|0,0,1]=3 86 B13R2.32 c1ccc2c(c1)ccc(c2O)O CHEBI:17435 [1,1,0,0,0,0|1,0,0]=3 87 B13R2.57 C=Cc1ccc2ccccc2c1 CHEBI:51325 [1,1,0,0,0,0|2,0,0]=4 88 B13R2.57 COc1ccc2c(c1)cccn2 CHEBI:72822 [1,1,0,0,0,0|2,0,0]=4 89 B13R2.57 c1ccc2cc(ccc2c1)C=O CHEBI:52368 [1,1,0,0,0,0|1,0,0]=3 90 B13R2.57 c1ccc2cc(ccc2c1)CO CHEBI:27615 [1,1,0,0,0,0|1,0,0]=3 91 B13R2.155 Cc1ccc2ccc(cc2c1)C CHEBI:48632 [1,1,0,0,0,0|2,0,0]=4 92 B13R2.155 c1cc(cc2c1ccc(=O)[nH]2)O CHEBI:48987 [1,1,0,0,0,0|0,0,0]=2 93 B13R2.155 c1cc(cc2c1ccc(=O)o2)O CHEBI:27510 [1,1,0,0,0,0|1,0,0]=3 94 B13R2.162 Cc1ccc2cccc(c2c1)C CHEBI:48612 [1,1,0,0,0,0|2,0,0]=4 95 B13R2.162 Cc1cccc2c1[nH]c(=O)cc2 CHEBI:48989 [1,1,0,0,0,0|0,0,0]=2 96 B13R2.162 c1cc2c(cc1O)c(ccn2)O CHEBI:28799 [1,1,0,0,0,0|2,0,0]=4 97 B13R2.162 c1cc2ccc(=O)[nH]c2c(c1)Cl CHEBI:48990 [1,1,0,0,0,0|0,0,0]=2 98 B13R2.162 c1cc2ccc(=O)[nH]c2c(c1)O CHEBI:48988 [1,1,0,0,0,0|0,0,0]=2 99 B13R2.162 c1cc2ccc(nc2c(c1)O)O CHEBI:17715 [1,1,0,0,0,0|0,0,2]=4 100 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [1,1,0,0,0,0|0,0,0]=2 101 B13R2.328 Cc1cc(c2ccccc2c1)C CHEBI:48614 [1,1,0,0,0,0|2,0,0]=4 102 B13R2.328 c1ccc2c(c1)C(=O)CC(=O)N2 CHEBI:85653 [1,1,0,0,0,0|0,0,1]=3 103 B13R2.328 c1ccc2c(c1)c(=O)[nH]c(=N)[nH]2 CHEBI:85558 [1,1,0,0,0,0|2,0,0]=4 104 B13R2.328 c1ccc2c(c1)c(cc(=O)[nH]2)O CHEBI:75926 [1,1,0,0,0,0|0,0,0]=2 105 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)O CHEBI:40070 [1,1,0,0,0,0|1,0,0]=3 106 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)[O-] CHEBI:77858 [1,1,0,0,0,0|1,0,0]=3 107 B13R2.3683 Cc1ccc2c(c1)ccc(=O)o2 CHEBI:563586 [1,1,0,0,0,0|1,0,0]=3 108 B13R2.3683 Cc1ccc2cc(ccc2c1)C CHEBI:34251 [1,1,0,0,0,0|2,0,0]=4 109 B13R2.3683 c1cc(=O)[nH]c2c1cc(cc2)O CHEBI:48996 [1,1,0,0,0,0|0,0,0]=2 110 B13R2.3683 c1cc(cc2c1cc(cc2)Br)O CHEBI:34466 [1,1,0,0,0,0|1,0,0]=3 111 B13R2.3683 c1cc(nc2c1cc(cc2)O)Cl CHEBI:48489 [1,1,0,0,0,0|1,0,1]=4 112 B13R2.3683 c1cc(nc2c1cc(cc2)O)O CHEBI:48490 [1,1,0,0,0,0|0,0,2]=4 113 B13R2.5179 Cc1ccc2c(cccc2c1)C CHEBI:34065 [1,1,0,0,0,0|2,0,0]=4 114 B13R2.5179 c1cc2c(ccc(=O)[nH]2)c(c1)O CHEBI:48995 [1,1,0,0,0,0|0,0,0]=2 115 B13R2.5179 c1cc2cc(ccc2c(c1)O)O CHEBI:42040 [1,1,0,0,0,0|1,0,0]=3 116 B13R2.5179 c1cc2cc(cnc2c(c1)O)O CHEBI:66125 [1,1,0,0,0,0|0,0,1]=3 117 B13R2.359 CC1(c2ccccc2NC1=O)O CHEBI:28254 [0,1,0,0,1,0|0,0,1]=3 118 B13R2.3028 c1cc2c(cc1N)C(=O)C(=O)N2 CHEBI:59593 [0,1,0,0,1,0|0,0,1]=3 119 B15R2.9032 c1ccc2c(c1)c(=O)c(=O)c(=O)c2=O CHEBI:78854 [0,2,0,0,0,0|1,0,1]=4 120 B15R2.63893 Cc1c2ccc(cc2oc(=O)c1Cl)O CHEBI:38620 [0,2,0,0,0,0|2,0,0]=4 121 B15R2.63893 c1cc2c(cc1O)OC(C(=O)N2O)O CHEBI:63746 [0,2,0,0,0,0|1,0,1]=4 122 B15R2.63893 c1cc2c(cc1O)oc(=O)c(c2O)N CHEBI:31107 [0,2,0,0,0,0|2,0,0]=4 123 B15R2.63893 c1cc2c(cc1[O-])oc(=O)c(c2O)N CHEBI:74156 [0,2,0,0,0,0|2,0,0]=4 124 B15R2.13981 Cc1cc2c(ccc(c2O)O)[nH]c1=O CHEBI:16937 [0,2,0,0,0,0|1,0,0]=3 125 B13R2.435 c1ccc2c(c1)[nH]c(n2)C(=O)O CHEBI:46117 [0,0,1,1,0,0|2,0,0]=4 126 B13R2.1613 c1ccc2c(c1)cccc2C=O CHEBI:52367 [0,0,1,1,0,0|2,0,0]=4 127 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,0,1,0,1,0|0,0,2]=4 128 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [0,0,1,0,1,0|0,0,2]=4 129 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,0,1,0,1,0|1,0,0]=3 130 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,0,1,0,1,0|1,0,1]=4 131 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [0,0,1,0,1,0|1,0,1]=4 132 B11R1.36 c1ccc(cc1)C(C(=O)[O-])O CHEBI:25147 [0,0,1,0,1,0|1,0,1]=4 133 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [0,0,1,0,1,0|1,0,1]=4 134 B11R1.36 c1ccc(cc1)[C@@H](C(=O)[O-])O CHEBI:17756 [0,0,1,0,1,0|1,0,1]=4 135 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [0,0,1,0,1,0|0,0,1]=3 136 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [0,0,1,0,1,0|1,0,1]=4 137 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])O CHEBI:32382 [0,0,1,0,1,0|1,0,1]=4 138 B11R1.222 c1ccc(c(c1)C(=O)NO)O CHEBI:45615 [0,0,1,0,1,0|2,0,0]=4 139 B11R2.1 C=C1C=Nc2c1cccc2 CHEBI:63905 [1,0,0,0,1,0|1,0,1]=4 140 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [1,0,0,0,1,0|1,0,0]=3 141 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [1,0,0,0,1,0|1,0,0]=3 142 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [1,0,0,0,1,0|0,0,2]=4 143 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [1,0,0,0,1,0|0,0,2]=4 144 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [1,0,0,0,1,0|1,0,1]=4 145 B11R2.1 c1ccc2c(c1)COC2=O CHEBI:38085 [1,0,0,0,1,0|1,0,1]=4 146 B11R2.1 c1ccc2c(c1)c(=O)[nH]s2 CHEBI:167099 [1,0,0,0,1,0|2,0,0]=4 147 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [1,0,0,0,1,0|1,0,0]=3 148 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [1,0,0,0,1,0|0,0,0]=2 149 B11R2.1 c1ccc2c(c1)ccn2Br CHEBI:52517 [1,0,0,0,1,0|2,0,0]=4 150 B11R2.1 c1ccc2c(c1)ccn2Cl CHEBI:52510 [1,0,0,0,1,0|2,0,0]=4 151 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [1,0,0,0,1,0|1,0,0]=3 152 B11R2.10 c1cc2c([nH]c(=O)o2)nc1 CHEBI:38580 [1,0,0,0,1,0|2,0,0]=4 153 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [1,0,0,0,1,0|0,0,1]=3 154 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [1,0,0,0,1,0|1,0,1]=4 155 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [1,0,0,0,1,0|0,0,1]=3 156 B11R2.10 c1ccc2c(c1)[nH]c(n2)N CHEBI:27822 [1,0,0,0,1,0|2,0,0]=4 157 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [1,0,0,0,1,0|1,0,0]=3 158 B11R2.10 c1ccc2c(c1)nc(s2)O CHEBI:115196 [1,0,0,0,1,0|1,0,1]=4 159 B11R2.36 C1=CC(=O)C=C2C1=CC=N2 CHEBI:51633 [1,0,0,0,1,0|2,0,0]=4 160 B11R2.36 C1=CC2=NC=CC2=CC1=O CHEBI:51632 [1,0,0,0,1,0|2,0,0]=4 161 B11R2.36 c1cc2c(cc[nH]2)cc1O CHEBI:89649 [1,0,0,0,1,0|2,0,0]=4