0 B11R1.3 CC(=O)c1ccc(cc1)OC CHEBI:86567 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.3 CC(C)c1ccc(cc1)C=O CHEBI:28671 [0,0,0,0,0,0|0,0,0]=0 2 B11R1.3 CC(c1ccc(cc1)OC)O CHEBI:86566 [0,0,0,0,0,0|3,0,0]=3 3 B11R1.3 CN(C)c1ccc(cc1)C=O CHEBI:91114 [0,0,0,0,0,0|1,0,0]=1 4 B11R1.3 CN(C)c1ccc(cc1)N=O CHEBI:59990 [0,0,0,0,0,0|2,0,0]=2 5 B11R1.3 CN(C)c1ccc(cc1)NO CHEBI:59991 [0,0,0,0,0,0|2,0,1]=3 6 B11R1.3 CN(C)c1ccc(cc1)[N+]#N CHEBI:35095 [0,0,0,0,0,0|3,0,0]=3 7 B11R1.3 CN(C)c1ccc(cc1)[N+]#N CHEBI:38898 [0,0,0,0,0,0|3,0,0]=3 8 B11R1.3 c1cc(ccc1C=O)[N+](=O)[O-] CHEBI:66926 [0,0,0,0,0,0|3,0,0]=3 9 B10R1.3 COc1ccc(cc1)CN CHEBI:49837 [1,0,0,0,0,0|2,0,1]=4 10 B10R1.3 c1cc(ccc1CO)NN CHEBI:16131 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [1,0,0,0,0,0|1,0,2]=4 12 B10R1.13 CC(C)C1=CCC(=C)CC1 CHEBI:59159 [1,0,0,0,0,0|0,0,3]=4 13 B10R1.13 CC(C)C1CCC(=C)C=C1 CHEBI:48741 [1,0,0,0,0,0|0,0,3]=4 14 B10R1.13 CC(C)[C@@H]1CCC(=C)C=C1 CHEBI:53 [1,0,0,0,0,0|0,0,3]=4 15 B10R1.13 CC(C)[C@H]1CCC(=C)C=C1 CHEBI:129 [1,0,0,0,0,0|0,0,3]=4 16 B10R1.13 CC(C)c1ccc(cc1)N CHEBI:43405 [1,0,0,0,0,0|1,0,0]=2 17 B10R1.13 CC(c1ccc(cc1)O)O CHEBI:31042 [1,0,0,0,0,0|1,0,1]=3 18 B10R1.13 CC1=CC=C(CC1)C(C)C CHEBI:10334 [1,0,0,0,0,0|0,0,3]=4 19 B10R1.13 CC1=CCC(=CC1)C(C)C CHEBI:10577 [1,0,0,0,0,0|0,0,3]=4 20 B10R1.13 CC1=CCC(C=C1)C(C)C CHEBI:50035 [1,0,0,0,0,0|0,0,3]=4 21 B10R1.13 CC1=CC[C@@H](C=C1)C(C)C CHEBI:301 [1,0,0,0,0,0|0,0,3]=4 22 B10R1.13 CC1=CC[C@H](C=C1)C(C)C CHEBI:367 [1,0,0,0,0,0|0,0,3]=4 23 B10R1.13 CN(C)c1ccc(cc1)N CHEBI:15783 [1,0,0,0,0,0|2,0,0]=3 24 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [1,0,0,0,0,0|2,0,1]=4 25 B10R1.13 Cc1ccc(cc1)C(C)C CHEBI:28768 [1,0,0,0,0,0|0,0,1]=2 26 B12R1.6 CC(C)(c1ccc(cc1)OC)O CHEBI:84225 [0,1,0,0,0,0|2,0,0]=3 27 B12R1.6 C[N+](C)(C)c1ccc(cc1)[N+]#N CHEBI:60610 [0,1,0,0,0,0|3,0,0]=4 28 B12R1.6 c1cc(ccc1C=O)S(=O)(=O)O CHEBI:18256 [0,1,0,0,0,0|3,0,0]=4 29 B12R1.6 c1cc(ccc1C=O)S(=O)(=O)[O-] CHEBI:11987 [0,1,0,0,0,0|3,0,0]=4 30 B12R1.256 CC(=O)c1ccc(cc1)[N+](=O)[O-] CHEBI:28735 [0,1,0,0,0,0|2,0,1]=4 31 B12R1.256 CC(C)c1ccc(cc1)C(=O)O CHEBI:28122 [0,1,0,0,0,0|0,0,0]=1 32 B12R1.256 CC(C)c1ccc(cc1)C(=O)[O-] CHEBI:25822 [0,1,0,0,0,0|0,0,0]=1 33 B12R1.256 c1cc(ccc1C(=O)N)C(=O)N CHEBI:38802 [0,1,0,0,0,0|2,0,1]=4 34 B12R1.256 c1cc(ccc1C(=O)N)C(=O)O CHEBI:50738 [0,1,0,0,0,0|2,0,1]=4 35 B12R1.256 c1cc(ccc1C(=O)O)C(=O)O CHEBI:15702 [0,1,0,0,0,0|2,0,1]=4 36 B12R1.256 c1cc(ccc1C(=O)O)C(=O)[O-] CHEBI:30801 [0,1,0,0,0,0|2,0,1]=4 37 B12R1.256 c1cc(ccc1C(=O)O)[N+](=O)[O-] CHEBI:262350 [0,1,0,0,0,0|3,0,0]=4 38 B12R1.256 c1cc(ccc1C(=O)[O-])C(=O)[O-] CHEBI:30043 [0,1,0,0,0,0|2,0,1]=4 39 B12R1.452 CN(C)c1ccc(cc1Br)C=O CHEBI:60278 [0,1,0,0,0,0|1,0,0]=2 40 B12R1.452 c1cc(c(cc1C=O)O)C(=O)O CHEBI:20367 [0,1,0,0,0,0|2,0,1]=4 41 B10R0.82 CC(C)C(=C)C\C=C(/C)\C=O CHEBI:27049 [0,0,1,0,0,0|0,0,2]=3 42 B10R0.82 CC(C)C(=C)C\C=C(\C)/C=O CHEBI:17546 [0,0,1,0,0,0|0,0,2]=3 43 B10R1.31 c1cc(oc1C=O)C(O)O CHEBI:83386 [0,0,0,0,1,0|3,0,0]=4 44 B12R1.4 CC(=O)Oc1ccc(cc1)C=O CHEBI:86559 [0,0,0,0,0,1|1,0,1]=3 45 B9R1.1 C=Cc1ccc(cc1)O CHEBI:1883 [2,0,0,0,0,0|2,0,0]=4 46 B9R1.1 CCc1ccc(cc1)O CHEBI:49584 [2,0,0,0,0,0|0,0,1]=3 47 B9R1.1 CNc1ccc(cc1)O CHEBI:55413 [2,0,0,0,0,0|1,0,1]=4 48 B9R1.1 CNc1ccc(cc1)O CHEBI:55416 [2,0,0,0,0,0|1,0,1]=4 49 B9R1.1 COc1ccc(cc1)Br CHEBI:47257 [2,0,0,0,0,0|2,0,0]=4 50 B9R1.1 CSc1ccc(cc1)O CHEBI:38862 [2,0,0,0,0,0|1,0,1]=4 51 B9R1.1 Cc1ccc(cc1)C=O CHEBI:28617 [2,0,0,0,0,0|0,0,0]=2 52 B9R1.1 Cc1ccc(cc1)CO CHEBI:1895 [2,0,0,0,0,0|0,0,2]=4 53 B9R1.1 c1cc(ccc1C=O)O CHEBI:17597 [2,0,0,0,0,0|1,0,0]=3 54 B9R1.1 c1cc(ccc1CO)O CHEBI:67410 [2,0,0,0,0,0|1,0,1]=4 55 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [2,0,0,0,0,0|1,0,1]=4 56 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [2,0,0,0,0,0|0,0,0]=2 57 B9R1.6 CC(c1ccccc1)N CHEBI:670 [2,0,0,0,0,0|1,0,0]=3 58 B9R1.6 CC(c1ccccc1)O CHEBI:669 [2,0,0,0,0,0|1,0,0]=3 59 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [2,0,0,0,0,0|1,0,0]=3 60 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [2,0,0,0,0,0|1,0,0]=3 61 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [2,0,0,0,0,0|1,0,0]=3 62 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [2,0,0,0,0,0|1,0,0]=3 63 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [2,0,0,0,0,0|1,0,0]=3 64 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [2,0,0,0,0,0|1,0,0]=3 65 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [2,0,0,0,0,0|2,0,0]=4 66 B11R0.150 CC(C)C(=C)C\C=C(/C)\C(=O)O CHEBI:27050 [0,1,1,0,0,0|0,0,2]=4 67 B11R0.150 CC(C)C(=C)C\C=C(/C)\C(=O)O CHEBI:36153 [0,1,1,0,0,0|0,0,2]=4 68 B11R0.150 CC(C)C(=C)C\C=C(\C)/C(=O)O CHEBI:23285 [0,1,1,0,0,0|0,0,2]=4 69 B11R1.83 COc1ccc(cc1)CCN CHEBI:266039 [1,1,0,0,0,0|2,0,0]=4 70 B11R1.83 C\C=C/c1ccc(cc1)OC CHEBI:78412 [1,1,0,0,0,0|2,0,0]=4 71 B11R1.83 C\C=C\c1ccc(cc1)OC CHEBI:2716 [1,1,0,0,0,0|2,0,0]=4 72 B11R1.83 C\C=C\c1ccc(cc1)OC CHEBI:35616 [1,1,0,0,0,0|2,0,0]=4 73 B11R1.279 c1cc(c(cc1CO)O)C=O CHEBI:20414 [1,1,0,0,0,0|1,0,0]=3 74 B11R1.19 CC(C)(C)c1ccc(cc1)O CHEBI:34444 [1,1,0,0,0,0|0,0,1]=3 75 B11R1.19 C[Si](C)(C)c1ccc(cc1)O CHEBI:39394 [1,1,0,0,0,0|0,1,1]=4 76 B11R1.21 Cc1ccc(cc1O)C(C)C CHEBI:3440 [1,1,0,0,0,0|0,0,1]=3 77 B11R1.22 c1cc(ccc1C(CN)O)O CHEBI:17134 [1,1,0,0,0,0|1,0,1]=4 78 B11R1.22 c1cc(ccc1C(C[NH3+])O)O CHEBI:58025 [1,1,0,0,0,0|1,0,1]=4 79 B11R1.22 c1cc(ccc1[C@@H](CN)O)O CHEBI:44808 [1,1,0,0,0,0|1,0,1]=4 80 B11R1.22 c1cc(ccc1[C@H](CN)O)O CHEBI:44715 [1,1,0,0,0,0|1,0,1]=4 81 B11R1.166 Cc1ccc(c(c1)O)C(C)C CHEBI:27607 [1,1,0,0,0,0|0,0,1]=3 82 B13R1.585 CC(=O)Nc1ccc(cc1)C(=O)O CHEBI:46171 [0,1,0,0,0,1|1,0,1]=4 83 B13R1.585 CC(=O)Nc1ccc(cc1)C(=O)[O-] CHEBI:63815 [0,1,0,0,0,1|1,0,1]=4 84 B13R1.585 CC(=O)Oc1ccc(cc1)C(=O)O CHEBI:86560 [0,1,0,0,0,1|1,0,1]=4 85 B13R1.585 CC(=O)c1ccc(cc1)OC(=O)C CHEBI:86558 [0,1,0,0,0,1|1,0,1]=4 86 B13R1.39 CCN(CC)c1ccc(cc1)C=O CHEBI:86194 [0,2,0,0,0,0|1,0,0]=3 87 B13R1.338 c1cc(ccc1C(=O)O)C(F)(F)F CHEBI:60696 [0,2,0,0,0,0|2,0,0]=4 88 B11R1.159 CC(C)c1cccc(c1O)O CHEBI:28708 [0,0,1,1,0,0|1,0,1]=4 89 B11R2.34 c1cc(ccc1C2CC2)Br CHEBI:87498 [1,0,0,1,0,0|1,0,0]=3 90 B9R1.21 c1cc([nH]c1CO)C=O CHEBI:604731 [1,0,0,0,1,0|2,0,0]=4 91 B9R1.21 c1cc(oc1CO)C=O CHEBI:412516 [1,0,0,0,1,0|2,0,0]=4 92 B11R1.20 CC(=O)N=C1C=CC(=O)C=C1 CHEBI:29132 [1,0,0,0,0,1|1,0,1]=4