0 B11R1.166 CC(=O)c1ccc(cc1O)O CHEBI:18414 [0,0,0,0,0,0|2,0,1]=3 1 B11R1.166 CC1=CC(=O)C(=C(C)C)CC1 CHEBI:17304 [0,0,0,0,0,0|0,0,4]=4 2 B11R1.166 CC1=CC(=O)C(CC1)C(C)C CHEBI:48933 [0,0,0,0,0,0|0,0,4]=4 3 B11R1.166 CC1=CC(=O)[C@@H](CC1)C(C)C CHEBI:41 [0,0,0,0,0,0|0,0,4]=4 4 B11R1.166 CC1=CC(=O)[C@H](CC1)C(C)C CHEBI:48934 [0,0,0,0,0,0|0,0,4]=4 5 B11R1.166 Cc1cc(ccc1C(=O)C)O CHEBI:87314 [0,0,0,0,0,0|3,0,1]=4 6 B11R1.166 Cc1ccc(c(c1)C)C(=O)O CHEBI:64811 [0,0,0,0,0,0|3,0,1]=4 7 B11R1.166 Cc1ccc(c(c1)C)C(=O)[O-] CHEBI:64812 [0,0,0,0,0,0|3,0,1]=4 8 B11R1.166 Cc1ccc(c(c1)O)C(=O)O CHEBI:20450 [0,0,0,0,0,0|2,0,1]=3 9 B11R1.166 Cc1ccc(c(c1)O)C(C)C CHEBI:27607 [0,0,0,0,0,0|0,0,0]=0 10 B11R1.166 c1cc(c(cc1N)O)C(=O)O CHEBI:27565 [0,0,0,0,0,0|3,0,1]=4 11 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [1,0,0,0,0,0|2,0,1]=4 12 B10R1.13 CC(C)c1ccc(cc1)N CHEBI:43405 [1,0,0,0,0,0|1,0,0]=2 13 B10R1.13 CC(c1ccc(cc1)O)O CHEBI:31042 [1,0,0,0,0,0|2,0,0]=3 14 B10R1.13 CC1=CC=C(CC1)C(C)C CHEBI:10334 [1,0,0,0,0,0|0,0,2]=3 15 B10R1.13 CC1=CCC(=CC1)C(C)C CHEBI:10577 [1,0,0,0,0,0|0,0,2]=3 16 B10R1.13 CC1=CCC(C=C1)C(C)C CHEBI:50035 [1,0,0,0,0,0|0,0,2]=3 17 B10R1.13 CC1=CC[C@@H](C=C1)C(C)C CHEBI:301 [1,0,0,0,0,0|0,0,2]=3 18 B10R1.13 CC1=CC[C@H](C=C1)C(C)C CHEBI:367 [1,0,0,0,0,0|0,0,2]=3 19 B10R1.13 CN(C)c1ccc(cc1)N CHEBI:15783 [1,0,0,0,0,0|2,0,0]=3 20 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [1,0,0,0,0,0|3,0,0]=4 21 B10R1.13 Cc1ccc(cc1)C(=O)O CHEBI:36635 [1,0,0,0,0,0|2,0,1]=4 22 B10R1.13 Cc1ccc(cc1)C(=O)[O-] CHEBI:28856 [1,0,0,0,0,0|2,0,1]=4 23 B10R1.13 Cc1ccc(cc1)C(C)C CHEBI:28768 [1,0,0,0,0,0|0,0,0]=1 24 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] CHEBI:35227 [1,0,0,0,0,0|3,0,0]=4 25 B10R1.25 Cc1cc(ccc1SC)O CHEBI:38681 [1,0,0,0,0,0|3,0,0]=4 26 B10R1.25 c1cc(c(cc1Cl)Cl)CO CHEBI:48220 [1,0,0,0,0,0|3,0,0]=4 27 B10R1.25 c1cc(c(cc1O)O)C=O CHEBI:50198 [1,0,0,0,0,0|2,0,1]=4 28 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [1,0,0,0,0,0|2,0,1]=4 29 B10R1.61 CC(C)c1ccccc1O CHEBI:38506 [1,0,0,0,0,0|0,0,0]=1 30 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [1,0,0,0,0,0|2,0,1]=4 31 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [1,0,0,0,0,0|2,0,1]=4 32 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [1,0,0,0,0,0|2,0,1]=4 33 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [1,0,0,0,0,0|2,0,1]=4 34 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [1,0,0,0,0,0|3,0,0]=4 35 B12R1.452 CN(C)c1ccc(cc1Br)C=O CHEBI:60278 [0,1,0,0,0,0|2,0,1]=4 36 B12R1.452 c1cc(c(cc1CO)O)C(=O)O CHEBI:20415 [0,1,0,0,0,0|2,0,1]=4 37 B12R1.1000 CC(=O)c1c(cc(cc1O)O)O CHEBI:64344 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.1 CC(=C)\C=C\C=C(/C)\C=C CHEBI:87600 [1,0,1,0,0,0|0,0,2]=4 39 B9R0.1 CC(=CC\C=C(/C)\C=C)C CHEBI:64280 [1,0,1,0,0,0|0,0,2]=4 40 B9R0.1 CC(=CC\C=C(\C)/C=C)C CHEBI:10436 [1,0,1,0,0,0|0,0,2]=4 41 B9R0.1 CC(=CC\C=C(\C)/C=C)C CHEBI:87574 [1,0,1,0,0,0|0,0,2]=4 42 B9R1.1 CCc1ccc(cc1)O CHEBI:49584 [2,0,0,0,0,0|1,0,0]=3 43 B9R1.1 CNc1ccc(cc1)O CHEBI:55413 [2,0,0,0,0,0|2,0,0]=4 44 B9R1.1 CNc1ccc(cc1)O CHEBI:55416 [2,0,0,0,0,0|2,0,0]=4 45 B9R1.1 COc1ccc(cc1)Br CHEBI:47257 [2,0,0,0,0,0|2,0,0]=4 46 B9R1.1 CSc1ccc(cc1)O CHEBI:38862 [2,0,0,0,0,0|2,0,0]=4 47 B9R1.1 Cc1ccc(cc1)C=O CHEBI:28617 [2,0,0,0,0,0|1,0,1]=4 48 B9R1.1 Cc1ccc(cc1)CO CHEBI:1895 [2,0,0,0,0,0|1,0,0]=3 49 B9R1.1 c1cc(ccc1CO)O CHEBI:67410 [2,0,0,0,0,0|2,0,0]=4 50 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [2,0,0,0,0,0|1,0,1]=4 51 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [2,0,0,0,0,0|0,0,0]=2 52 B9R1.6 CC(c1ccccc1)N CHEBI:670 [2,0,0,0,0,0|1,0,0]=3 53 B9R1.6 CC(c1ccccc1)O CHEBI:669 [2,0,0,0,0,0|1,0,0]=3 54 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [2,0,0,0,0,0|1,0,0]=3 55 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [2,0,0,0,0,0|1,0,0]=3 56 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [2,0,0,0,0,0|1,0,0]=3 57 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [2,0,0,0,0,0|1,0,0]=3 58 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [2,0,0,0,0,0|1,0,0]=3 59 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [2,0,0,0,0,0|1,0,0]=3 60 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [2,0,0,0,0,0|2,0,0]=4 61 B9R1.15 CCc1ccccc1C CHEBI:34276 [2,0,0,0,0,0|1,0,0]=3 62 B9R1.15 COc1ccccc1I CHEBI:16355 [2,0,0,0,0,0|2,0,0]=4 63 B9R1.15 COc1ccccc1O CHEBI:28591 [2,0,0,0,0,0|1,0,0]=3 64 B9R1.15 c1ccc(c(c1)C=N)O CHEBI:55426 [2,0,0,0,0,0|1,0,1]=4 65 B9R1.15 c1ccc(c(c1)C=O)O CHEBI:16008 [2,0,0,0,0,0|1,0,1]=4 66 B9R1.15 c1ccc(c(c1)CO)O CHEBI:16464 [2,0,0,0,0,0|1,0,0]=3 67 B9R1.69 C1=CC(=O)C(=CC1=O)O CHEBI:18400 [2,0,0,0,0,0|2,0,0]=4 68 B9R1.69 Cc1ccc(c(c1)C)C CHEBI:34039 [2,0,0,0,0,0|1,0,0]=3 69 B9R1.69 Cc1ccc(c(c1)C)N CHEBI:27840 [2,0,0,0,0,0|2,0,0]=4 70 B9R1.69 Cc1ccc(c(c1)N)C CHEBI:518305 [2,0,0,0,0,0|1,0,0]=3 71 B9R1.69 Cc1ccc(c(c1)O)O CHEBI:17254 [2,0,0,0,0,0|1,0,0]=3 72 B9R1.69 Cc1ccc(cc1C)N CHEBI:39901 [2,0,0,0,0,0|2,0,0]=4 73 B9R1.69 Cc1ccc(cc1C)O CHEBI:39839 [2,0,0,0,0,0|2,0,0]=4 74 B9R1.69 Cc1ccc(cc1Cl)N CHEBI:37824 [2,0,0,0,0,0|2,0,0]=4 75 B9R1.69 Cc1ccc(cc1N)N CHEBI:34237 [2,0,0,0,0,0|2,0,0]=4 76 B9R1.69 c1cc(c(cc1Cl)O)Cl CHEBI:27929 [2,0,0,0,0,0|2,0,0]=4 77 B9R1.69 c1cc(c(cc1Cl)O)N CHEBI:75051 [2,0,0,0,0,0|2,0,0]=4 78 B9R1.69 c1cc(c(cc1Cl)O)O CHEBI:27772 [2,0,0,0,0,0|2,0,0]=4 79 B9R1.69 c1cc(c(cc1O)O)O CHEBI:16971 [2,0,0,0,0,0|2,0,0]=4 80 B11R1.3 CC(=O)c1ccc(cc1)OC CHEBI:86567 [1,1,0,0,0,0|1,0,1]=4 81 B11R1.3 CC(C)c1ccc(cc1)C=O CHEBI:28671 [1,1,0,0,0,0|0,0,1]=3 82 B11R1.3 CC(c1ccc(cc1)OC)O CHEBI:86566 [1,1,0,0,0,0|1,0,0]=3 83 B11R1.3 CN(C)c1ccc(cc1)C=O CHEBI:91114 [1,1,0,0,0,0|1,0,1]=4 84 B11R1.3 CN(C)c1ccc(cc1)N=O CHEBI:59990 [1,1,0,0,0,0|2,0,0]=4 85 B11R1.3 CN(C)c1ccc(cc1)NO CHEBI:59991 [1,1,0,0,0,0|2,0,0]=4 86 B11R1.3 CN(C)c1ccc(cc1)[N+]#N CHEBI:35095 [1,1,0,0,0,0|2,0,0]=4 87 B11R1.3 CN(C)c1ccc(cc1)[N+]#N CHEBI:38898 [1,1,0,0,0,0|2,0,0]=4 88 B11R1.19 CC(C)(C)c1ccc(cc1)O CHEBI:34444 [1,1,0,0,0,0|1,0,0]=3 89 B11R1.19 C[Si](C)(C)c1ccc(cc1)O CHEBI:39394 [1,1,0,0,0,0|1,1,0]=4 90 B11R1.21 Cc1ccc(cc1O)C(C)C CHEBI:3440 [1,1,0,0,0,0|0,0,0]=2 91 B11R1.22 CCC(=O)c1ccc(cc1)C CHEBI:59335 [1,1,0,0,0,0|1,0,1]=4 92 B11R1.22 c1cc(ccc1C(CN)O)O CHEBI:17134 [1,1,0,0,0,0|2,0,0]=4 93 B11R1.22 c1cc(ccc1C(C[NH3+])O)O CHEBI:58025 [1,1,0,0,0,0|2,0,0]=4 94 B11R1.22 c1cc(ccc1[C@@H](CN)O)O CHEBI:44808 [1,1,0,0,0,0|2,0,0]=4 95 B11R1.22 c1cc(ccc1[C@H](CN)O)O CHEBI:44715 [1,1,0,0,0,0|2,0,0]=4 96 B11R1.279 c1cc(c(cc1CO)O)C=O CHEBI:20414 [1,1,0,0,0,0|1,0,1]=4 97 B11R1.159 CC(C)c1cccc(c1O)O CHEBI:28708 [1,1,0,0,0,0|0,0,0]=2 98 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [1,1,0,0,0,0|0,0,0]=2 99 B11R1.222 COC(=O)c1ccccc1O CHEBI:31832 [1,1,0,0,0,0|1,0,1]=4 100 B11R1.424 CC1=C(C(CC=C1)(C)C)C=O CHEBI:53169 [0,0,1,1,0,0|0,0,2]=4 101 B11R2.34 c1cc(ccc1C2CC2)Br CHEBI:87498 [1,0,0,1,0,0|1,0,0]=3 102 B11R2.36 c1cc2c(cc1O)CCC2 CHEBI:59311 [1,0,0,1,0,0|2,0,0]=4 103 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.35 Cc1csc(n1)C(C)C CHEBI:133679 [1,0,0,0,1,0|2,0,0]=4 105 B11R1.86 CC(C)Oc1ccccc1O CHEBI:38547 [1,0,0,0,0,1|0,0,0]=2 106 B11R1.74 Cc1cc(=O)nc([nH]1)C(C)C CHEBI:83445 [0,0,0,0,1,1|1,0,1]=4 107 B11R1.74 Cc1cc(nc(n1)C(C)C)O CHEBI:38629 [0,0,0,0,1,1|1,0,0]=3