0 B13R2.57 C=Cc1ccc2ccccc2c1 CHEBI:51325 [0,0,0,0,0,0|1,0,1]=2 1 B13R2.57 COc1ccc2c(c1)cccn2 CHEBI:72822 [0,0,0,0,0,0|1,0,0]=1 2 B13R2.57 c1ccc2cc(ccc2c1)C=O CHEBI:52368 [0,0,0,0,0,0|2,0,0]=2 3 B13R2.57 c1ccc2cc(ccc2c1)CO CHEBI:27615 [0,0,0,0,0,0|2,0,0]=2 4 B12R2.24 Cc1cc2ccccc2nc1 CHEBI:20140 [1,0,0,0,0,0|1,0,0]=2 5 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [1,0,0,0,0,0|0,0,0]=1 6 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [1,0,0,0,0,0|1,0,0]=2 7 B12R2.24 Cc1cnc2ccccc2n1 CHEBI:132812 [1,0,0,0,0,0|2,0,0]=3 8 B12R2.24 c1cc2cc(ccc2nc1)O CHEBI:48994 [1,0,0,0,0,0|1,0,0]=2 9 B12R2.24 c1cc2ccc(cc2nc1)O CHEBI:48980 [1,0,0,0,0,0|1,0,0]=2 10 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [1,0,0,0,0,0|1,0,1]=3 11 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [1,0,0,0,0,0|1,0,1]=3 12 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [1,0,0,0,0,0|1,0,0]=2 13 B12R2.24 c1ccc2c(c1)ncc(n2)O CHEBI:38890 [1,0,0,0,0,0|2,0,0]=3 14 B12R2.24 c1ccc2cc(ccc2c1)N CHEBI:27878 [1,0,0,0,0,0|1,0,0]=2 15 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [1,0,0,0,0,0|0,0,0]=1 16 B14R2.92 c1ccc2c(c1)c(=O)c(c[nH]2)C=O CHEBI:74805 [0,1,0,0,0,0|3,0,0]=4 17 B14R2.92 c1ccc2c(c1)ccc(c2O)C=O CHEBI:28091 [0,1,0,0,0,0|2,0,0]=3 18 B14R2.134 COc1ccc2ccc(=O)oc2c1 CHEBI:5679 [0,1,0,0,0,0|1,0,0]=2 19 B14R2.781 CC(=O)c1ccc2ccccc2c1 CHEBI:52364 [0,1,0,0,0,0|1,0,0]=2 20 B14R2.781 c1ccc2c(c1)ccc(n2)C(=O)O CHEBI:18386 [0,1,0,0,0,0|3,0,0]=4 21 B14R2.781 c1ccc2c(c1)ccc(n2)C(=O)[O-] CHEBI:19775 [0,1,0,0,0,0|3,0,0]=4 22 B14R2.781 c1ccc2cc(ccc2c1)C(=O)N CHEBI:88317 [0,1,0,0,0,0|2,0,0]=3 23 B14R2.781 c1ccc2cc(ccc2c1)C(=O)O CHEBI:36106 [0,1,0,0,0,0|2,0,0]=3 24 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] CHEBI:36107 [0,1,0,0,0,0|2,0,0]=3 25 B14R2.781 c1ccc2cc(ccc2c1)[N+](=O)[O-] CHEBI:50637 [0,1,0,0,0,0|2,0,0]=3 26 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [0,0,0,0,1,0|3,0,0]=4 27 B12R2.1 c1ccc2c(c1)c(c[nH]2)CN CHEBI:65009 [0,0,0,0,1,0|3,0,0]=4 28 B12R2.1 c1ccc2c(c1)c(c[nH]2)CO CHEBI:24814 [0,0,0,0,1,0|3,0,0]=4 29 B12R2.32 CSc1nc2ccccc2s1 CHEBI:1217 [0,0,0,0,1,0|2,1,0]=4 30 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [1,0,1,0,0,0|1,0,0]=3 31 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [1,0,1,0,0,0|1,0,0]=3 32 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [1,0,1,0,0,0|1,0,0]=3 33 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [1,0,1,0,0,0|1,0,1]=4 34 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [1,0,1,0,0,0|1,0,0]=3 35 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [1,0,1,0,0,0|1,0,1]=4 36 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [1,0,1,0,0,0|1,0,1]=4 37 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [1,0,1,0,0,0|1,0,1]=4 38 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [1,0,1,0,0,0|1,0,0]=3 39 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [1,0,1,0,0,0|1,0,0]=3 40 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [1,0,1,0,0,0|1,0,1]=4 41 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [1,0,1,0,0,0|1,0,1]=4 42 B11R1.1 c1cc(ccc1\C=C\C=O)O CHEBI:28353 [1,0,1,0,0,0|1,0,0]=3 43 B11R1.1 c1cc(ccc1\C=C\CO)O CHEBI:28386 [1,0,1,0,0,0|1,0,1]=4 44 B11R1.1 c1cc(ccc1\C=C\CO)O CHEBI:64555 [1,0,1,0,0,0|1,0,1]=4 45 B11R1.83 C\C=C/c1ccc(cc1)OC CHEBI:78412 [1,0,1,0,0,0|0,0,1]=3 46 B11R1.83 C\C=C\c1ccc(cc1)OC CHEBI:2716 [1,0,1,0,0,0|0,0,1]=3 47 B11R1.83 C\C=C\c1ccc(cc1)OC CHEBI:35616 [1,0,1,0,0,0|0,0,1]=3 48 B11R2.20 C1=CC2C=CC=CC2C=C1 CHEBI:38144 [2,0,0,0,0,0|0,0,2]=4 49 B11R2.20 C1=CC2C=CC=CN2C=C1 CHEBI:36619 [2,0,0,0,0,0|1,0,1]=4 50 B11R2.20 C1=C[C@@H]2[C@@H](C=CC=C2)C=C1 CHEBI:38145 [2,0,0,0,0,0|0,0,2]=4 51 B11R2.20 C1=C[C@H]2[C@@H](C=CC=C2)C=C1 CHEBI:38146 [2,0,0,0,0,0|0,0,2]=4 52 B11R2.20 C1C=CC=C2N1C=CC=C2 CHEBI:36618 [2,0,0,0,0,0|1,0,1]=4 53 B11R2.20 C1C=CN2C=CC=CC2=C1 CHEBI:36645 [2,0,0,0,0,0|1,0,1]=4 54 B11R2.20 c1cc2c(cccn2)nc1 CHEBI:36625 [2,0,0,0,0,0|2,0,0]=4 55 B11R2.20 c1cc2cccnc2nc1 CHEBI:36628 [2,0,0,0,0,0|2,0,0]=4 56 B11R2.20 c1cc2ccncc2nc1 CHEBI:36626 [2,0,0,0,0,0|2,0,0]=4 57 B11R2.20 c1cc2cnccc2nc1 CHEBI:36627 [2,0,0,0,0,0|2,0,0]=4 58 B11R2.20 c1cc[n+]2ccccc2c1 CHEBI:36646 [2,0,0,0,0,0|1,0,0]=3 59 B11R2.20 c1ccc2=COCC=c2c1 CHEBI:36116 [2,0,0,0,0,0|1,0,1]=4 60 B11R2.20 c1ccc2c(c1)C=CCO2 CHEBI:35601 [2,0,0,0,0,0|1,0,1]=4 61 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [2,0,0,0,0,0|0,0,2]=4 62 B11R2.20 c1ccc2c(c1)CC=CO2 CHEBI:35603 [2,0,0,0,0,0|1,0,1]=4 63 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [2,0,0,0,0,0|0,0,2]=4 64 B11R2.20 c1ccc2c(c1)COC=C2 CHEBI:36115 [2,0,0,0,0,0|1,0,1]=4 65 B11R2.20 c1ccc2c(c1)ccc[o+]2 CHEBI:36114 [2,0,0,0,0,0|1,0,0]=3 66 B11R2.20 c1ccc2c(c1)cccn2 CHEBI:17362 [2,0,0,0,0,0|1,0,0]=3 67 B11R2.20 c1ccc2c(c1)ccnn2 CHEBI:36617 [2,0,0,0,0,0|2,0,0]=4 68 B11R2.20 c1ccc2c(c1)cncn2 CHEBI:36621 [2,0,0,0,0,0|2,0,0]=4 69 B11R2.20 c1ccc2c(c1)nccn2 CHEBI:36616 [2,0,0,0,0,0|2,0,0]=4 70 B11R2.20 c1ccc2c[o+]ccc2c1 CHEBI:36119 [2,0,0,0,0,0|1,0,0]=3 71 B11R2.20 c1ccc2ccccc2c1 CHEBI:16482 [2,0,0,0,0,0|0,0,0]=2 72 B11R2.20 c1ccc2cnccc2c1 CHEBI:16092 [2,0,0,0,0,0|1,0,0]=3 73 B11R2.20 c1ccc2cnncc2c1 CHEBI:36597 [2,0,0,0,0,0|2,0,0]=4 74 B11R2.20 c1cncc2c1ccnc2 CHEBI:36629 [2,0,0,0,0,0|2,0,0]=4 75 B11R2.20 c1cncc2c1cncc2 CHEBI:36630 [2,0,0,0,0,0|2,0,0]=4 76 B13R1.15 COC(=O)\C=C\c1cccc(c1)O CHEBI:131393 [0,1,1,0,0,0|1,0,0]=3 77 B13R1.3 COc1ccc(cc1)\C=C\C(=O)O CHEBI:48541 [0,1,1,0,0,0|1,0,0]=3 78 B13R1.2900 C\C=C\c1cc(c(cc1C)O)OC CHEBI:59078 [0,1,1,0,0,0|0,0,2]=4 79 B13R1.2900 Cc1cc(c(cc1CC=C)OC)O CHEBI:59072 [0,1,1,0,0,0|0,0,2]=4 80 B13R1.575 COc1cc(ccc1O)\C=C\C=O CHEBI:16547 [0,1,1,0,0,0|1,0,0]=3 81 B13R1.575 COc1cc(ccc1O)\C=C\CO CHEBI:17745 [0,1,1,0,0,0|1,0,1]=4 82 B13R2.32 Cc1ccc2ccccc2c1C CHEBI:34052 [1,1,0,0,0,0|0,0,0]=2 83 B13R2.32 c1ccc2c(c1)C=CC(C2O)O CHEBI:28516 [1,1,0,0,0,0|0,0,2]=4 84 B13R2.32 c1ccc2c(c1)C=C[C@@H]([C@@H]2O)O CHEBI:44343 [1,1,0,0,0,0|0,0,2]=4 85 B13R2.32 c1ccc2c(c1)C=C[C@@H]([C@H]2O)O CHEBI:28809 [1,1,0,0,0,0|0,0,2]=4 86 B13R2.32 c1ccc2c(c1)C=C[C@H]([C@@H]2O)O CHEBI:38140 [1,1,0,0,0,0|0,0,2]=4 87 B13R2.32 c1ccc2c(c1)C=C[C@H]([C@H]2O)O CHEBI:38139 [1,1,0,0,0,0|0,0,2]=4 88 B13R2.32 c1ccc2c(c1)c(=O)c(c[nH]2)O CHEBI:16569 [1,1,0,0,0,0|1,0,0]=3 89 B13R2.32 c1ccc2c(c1)c(=O)c(c[nH]2)[O-] CHEBI:57819 [1,1,0,0,0,0|1,0,1]=4 90 B13R2.32 c1ccc2c(c1)c(c(cn2)O)O CHEBI:28788 [1,1,0,0,0,0|1,0,0]=3 91 B13R2.32 c1ccc2c(c1)ccc(c2O)O CHEBI:17435 [1,1,0,0,0,0|0,0,0]=2 92 B13R2.155 Cc1ccc2ccc(cc2c1)C CHEBI:48632 [1,1,0,0,0,0|0,0,0]=2 93 B13R2.155 c1cc(cc2c1ccc(=O)[nH]2)O CHEBI:48987 [1,1,0,0,0,0|1,0,0]=3 94 B13R2.155 c1cc(cc2c1ccc(=O)o2)O CHEBI:27510 [1,1,0,0,0,0|1,0,0]=3 95 B13R2.162 Cc1ccc2cccc(c2c1)C CHEBI:48612 [1,1,0,0,0,0|0,0,0]=2 96 B13R2.162 Cc1cccc2c1[nH]c(=O)cc2 CHEBI:48989 [1,1,0,0,0,0|1,0,1]=4 97 B13R2.162 c1cc2c(cc1O)c(ccn2)O CHEBI:28799 [1,1,0,0,0,0|1,0,0]=3 98 B13R2.162 c1cc2ccc(=O)[nH]c2c(c1)Cl CHEBI:48990 [1,1,0,0,0,0|1,0,1]=4 99 B13R2.162 c1cc2ccc(=O)[nH]c2c(c1)O CHEBI:48988 [1,1,0,0,0,0|1,0,1]=4 100 B13R2.162 c1cc2ccc(nc2c(c1)O)O CHEBI:17715 [1,1,0,0,0,0|1,0,0]=3 101 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [1,1,0,0,0,0|1,0,1]=4 102 B13R2.328 Cc1cc(c2ccccc2c1)C CHEBI:48614 [1,1,0,0,0,0|0,0,0]=2 103 B13R2.328 c1ccc2c(c1)c(cc(=O)[nH]2)O CHEBI:75926 [1,1,0,0,0,0|1,0,1]=4 104 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)O CHEBI:40070 [1,1,0,0,0,0|1,0,1]=4 105 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)[O-] CHEBI:77858 [1,1,0,0,0,0|1,0,1]=4 106 B13R2.369 Cc1c(nc2ccccc2n1)C CHEBI:132810 [1,1,0,0,0,0|2,0,0]=4 107 B13R2.369 Cc1cc2ccccc2[nH]c1=O CHEBI:20114 [1,1,0,0,0,0|1,0,0]=3 108 B13R2.369 Cc1cc2ccccc2cc1C CHEBI:48615 [1,1,0,0,0,0|0,0,0]=2 109 B13R2.369 c1ccc2cc(c(cc2c1)O)O CHEBI:38135 [1,1,0,0,0,0|0,0,0]=2 110 B13R2.3683 Cc1ccc2c(c1)ccc(=O)o2 CHEBI:563586 [1,1,0,0,0,0|1,0,0]=3 111 B13R2.3683 Cc1ccc2cc(ccc2c1)C CHEBI:34251 [1,1,0,0,0,0|0,0,0]=2 112 B13R2.3683 c1cc(=O)[nH]c2c1cc(cc2)O CHEBI:48996 [1,1,0,0,0,0|1,0,0]=3 113 B13R2.3683 c1cc(cc2c1cc(cc2)Br)O CHEBI:34466 [1,1,0,0,0,0|0,0,0]=2 114 B13R2.3683 c1cc(nc2c1cc(cc2)O)Cl CHEBI:48489 [1,1,0,0,0,0|1,0,0]=3 115 B13R2.3683 c1cc(nc2c1cc(cc2)O)O CHEBI:48490 [1,1,0,0,0,0|1,0,0]=3 116 B13R2.5179 Cc1ccc2c(cccc2c1)C CHEBI:34065 [1,1,0,0,0,0|0,0,0]=2 117 B13R2.5179 c1cc2c(ccc(=O)[nH]2)c(c1)O CHEBI:48995 [1,1,0,0,0,0|1,0,1]=4 118 B13R2.5179 c1cc2cc(ccc2c(c1)O)O CHEBI:42040 [1,1,0,0,0,0|0,0,0]=2 119 B13R2.5179 c1cc2cc(cnc2c(c1)O)O CHEBI:66125 [1,1,0,0,0,0|1,0,0]=3 120 B13R2.1 c1ccc2c(c1)c(c[nH]2)CCN CHEBI:16765 [0,1,0,0,1,0|2,0,0]=4 121 B13R2.1 c1ccc2c(c1)c(c[nH]2)CCO CHEBI:17890 [0,1,0,0,1,0|2,0,0]=4 122 B13R2.1 c1ccc2c(c1)c(c[nH]2)CC[NH3+] CHEBI:57887 [0,1,0,0,1,0|2,0,0]=4 123 B15R2.627 c1ccc2c(c1)ccc(c2O)C(=O)O CHEBI:36108 [0,2,0,0,0,0|2,0,0]=4 124 B15R2.627 c1ccc2c(c1)ccc(c2O)C(=O)[O-] CHEBI:15992 [0,2,0,0,0,0|2,0,0]=4 125 B15R2.19973 COC1=CC(=O)c2ccccc2C1=O CHEBI:69522 [0,2,0,0,0,0|0,0,0]=2 126 B15R2.1282 CCOc1ccc2ccc(=O)oc2c1 CHEBI:28184 [0,2,0,0,0,0|1,0,0]=3 127 B15R2.1668 c1ccc2cc(ccc2c1)CC(=O)O CHEBI:37837 [0,2,0,0,0,0|1,0,1]=4 128 B15R2.4775 CC1(C=Cc2ccc(cc2O1)OC)C CHEBI:8368 [0,2,0,0,0,0|1,0,1]=4 129 B15R2.4441 c1ccc2cc(ccc2c1)S(=O)(=O)O CHEBI:44229 [0,2,0,0,0,0|1,1,0]=4 130 B15R2.4441 c1ccc2cc(ccc2c1)S(=O)(=O)[O-] CHEBI:25476 [0,2,0,0,0,0|1,1,0]=4 131 B15R2.117 COc1cc2ccncc2cc1OC CHEBI:2971 [0,2,0,0,0,0|1,0,0]=3 132 B15R2.1754 COc1cc2ccc(=O)oc2cc1O CHEBI:17488 [0,2,0,0,0,0|1,0,0]=3 133 B13R2.1613 C=Cc1cccc2c1cccc2 CHEBI:51327 [0,0,1,1,0,0|1,0,1]=4 134 B13R2.342 Cc1cccc2c1cccc2C CHEBI:48608 [0,0,1,1,0,0|1,0,1]=4 135 B13R3.28 c1ccc2c(c1)C=CC3C2O3 CHEBI:52431 [1,0,0,1,0,0|0,0,2]=4 136 B13R3.28 c1ccc2c(c1)C=C[C@H]3[C@@H]2O3 CHEBI:33998 [1,0,0,1,0,0|0,0,2]=4 137 B11R1.222 COC(=O)c1ccccc1N CHEBI:73244 [0,0,1,0,1,0|2,0,0]=4 138 B11R1.222 COC(=O)c1ccccc1O CHEBI:31832 [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|1,0,1]=4 142 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [1,0,0,0,1,0|2,0,0]=4 143 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [1,0,0,0,1,0|1,0,0]=3 144 B11R2.1 c1ccc2c(c1)ccn2Br CHEBI:52517 [1,0,0,0,1,0|2,0,0]=4 145 B11R2.1 c1ccc2c(c1)ccn2Cl CHEBI:52510 [1,0,0,0,1,0|2,0,0]=4 146 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [1,0,0,0,1,0|1,0,0]=3 147 B11R2.10 Cc1nc2ccccc2o1 CHEBI:51603 [1,0,0,0,1,0|2,0,0]=4 148 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [1,0,0,0,1,0|1,0,1]=4 149 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [1,0,0,0,1,0|2,0,0]=4 150 B11R2.10 c1ccc2c(c1)nc(s2)O CHEBI:115196 [1,0,0,0,1,0|2,0,0]=4 151 B11R2.36 C1=CC(=O)C=C2C1=CC=N2 CHEBI:51633 [1,0,0,0,1,0|1,0,1]=4 152 B11R2.36 C1=CC2=NC=CC2=CC1=O CHEBI:51632 [1,0,0,0,1,0|1,0,1]=4 153 B11R2.36 Cc1ccc2c(c1)nc[nH]2 CHEBI:40205 [1,0,0,0,1,0|2,0,0]=4 154 B11R2.36 c1cc2c(cc[nH]2)cc1F CHEBI:72818 [1,0,0,0,1,0|2,0,0]=4 155 B11R2.36 c1cc2c(cc[nH]2)cc1N CHEBI:33067 [1,0,0,0,1,0|2,0,0]=4 156 B11R2.36 c1cc2c(cc[nH]2)cc1O CHEBI:89649 [1,0,0,0,1,0|1,0,0]=3