0 B11R1.509 CC(C)(Cc1ccccc1)N CHEBI:8080 [0,0,0,0,0,0|1,0,0]=1 1 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50506 [0,0,0,0,0,0|1,0,0]=1 2 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50508 [0,0,0,0,0,0|1,0,0]=1 3 B11R1.509 CS(=Nc1ccccc1)(=O)C CHEBI:47831 [0,0,0,0,0,0|2,0,1]=3 4 B11R1.509 c1ccc(cc1)CS(=O)(=O)F CHEBI:8102 [0,0,0,0,0,0|3,0,1]=4 5 B11R1.509 c1ccc(cc1)NS(=O)(=O)O CHEBI:61691 [0,0,0,0,0,0|4,0,0]=4 6 B11R1.509 c1ccc(cc1)OP(=O)(O)O CHEBI:37548 [0,0,0,0,0,0|4,0,0]=4 7 B11R1.509 c1ccc(cc1)OS(=O)(=O)O CHEBI:27905 [0,0,0,0,0,0|4,0,0]=4 8 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [1,0,0,0,0,0|2,0,1]=4 9 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,0,0,0,0,0|0,0,2]=3 10 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,0,0,0,0,0|1,0,2]=4 11 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,0,0,0,0,0|1,0,2]=4 12 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,0,0,0,0,0|0,0,0]=1 13 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,0,0,0,0,0|1,0,0]=2 14 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,0,0,0,0,0|1,0,0]=2 15 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,0,0,0,0,0|1,0,0]=2 16 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,0,0,0,0,0|1,0,0]=2 17 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,0,0,0,0,0|1,0,0]=2 18 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [1,0,0,0,0,0|2,0,1]=4 19 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,0,0,0,0,0|1,0,2]=4 20 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,0,0,0,0,0|1,0,1]=3 21 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,0,0,0,0,0|1,0,2]=4 22 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [1,0,0,0,0,0|2,0,1]=4 23 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [1,0,0,0,0,0|3,0,0]=4 24 B12R1.564 c1ccc(cc1)C(N)P(=O)(O)O CHEBI:86535 [0,1,0,0,0,0|3,0,0]=4 25 B12R2.95 CC1(Cc2ccccc2O1)C CHEBI:38475 [0,0,0,1,0,0|0,0,0]=1 26 B10R1.28 CC(C)(c1ccccc1)O CHEBI:131607 [0,0,0,0,1,0|0,0,0]=1 27 B10R1.28 CN(=O)(C)c1ccccc1 CHEBI:17735 [0,0,0,0,1,0|1,0,1]=3 28 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85062 [0,0,0,0,1,0|2,0,0]=3 29 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85318 [0,0,0,0,1,0|2,0,0]=3 30 B10R1.28 c1ccc(cc1)C(F)(F)F CHEBI:36810 [0,0,0,0,1,0|3,0,0]=4 31 B10R1.28 c1ccc(cc1)S(=O)(=O)O CHEBI:64455 [0,0,0,0,1,0|3,0,0]=4 32 B10R1.28 c1ccc(cc1)[As](=O)(O)O CHEBI:29851 [0,0,0,0,1,0|3,0,0]=4 33 B10R1.28 c1ccc(cc1)[As](=O)(O)[O-] CHEBI:64449 [0,0,0,0,1,0|3,0,0]=4 34 B12R1.891 C[Si](C)(C)OCc1ccccc1 CHEBI:76351 [0,0,0,0,0,1|1,1,0]=3 35 B9R1.8 CCCc1ccccc1 CHEBI:42630 [2,0,0,0,0,0|0,0,0]=2 36 B9R1.8 CCOc1ccccc1 CHEBI:67129 [2,0,0,0,0,0|1,0,0]=3 37 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [2,0,0,0,0,0|1,0,1]=4 38 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [2,0,0,0,0,0|0,0,2]=4 39 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [2,0,0,0,0,0|1,0,0]=3 40 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [2,0,0,0,0,0|0,0,0]=2 41 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [2,0,0,0,0,0|1,0,0]=3 42 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [2,0,0,0,0,0|2,0,0]=4 43 B11R1.20 c1cc(ccc1CC(=O)O)Cl CHEBI:30749 [1,1,0,0,0,0|1,0,1]=4 44 B11R1.20 c1cc(ccc1CC(=O)O)O CHEBI:18101 [1,1,0,0,0,0|1,0,1]=4 45 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [1,1,0,0,0,0|1,0,1]=4 46 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [1,1,0,0,0,0|0,0,1]=3 47 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [1,1,0,0,0,0|1,0,1]=4 48 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [1,1,0,0,0,0|1,0,1]=4 49 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [1,1,0,0,0,0|1,0,1]=4 50 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [1,1,0,0,0,0|1,0,1]=4 51 B11R1.36 c1ccc(cc1)C(C(=O)O)N CHEBI:55484 [1,1,0,0,0,0|1,0,1]=4 52 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [1,1,0,0,0,0|1,0,1]=4 53 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)N CHEBI:439819 [1,1,0,0,0,0|1,0,1]=4 54 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [1,1,0,0,0,0|1,0,1]=4 55 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)N CHEBI:44962 [1,1,0,0,0,0|1,0,1]=4 56 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [1,1,0,0,0,0|1,0,1]=4 57 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [1,1,0,0,0,0|0,0,0]=2 58 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [1,1,0,0,0,0|0,0,0]=2 59 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [1,1,0,0,0,0|0,0,0]=2 60 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [1,1,0,0,0,0|1,0,1]=4 61 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [1,1,0,0,0,0|1,0,1]=4 62 B11R1.86 CC(C)Oc1ccccc1O CHEBI:38547 [1,1,0,0,0,0|1,0,0]=3 63 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [1,1,0,0,0,0|1,0,1]=4 64 B11R1.157 Cc1cccc(c1)CC(=O)O CHEBI:88356 [1,1,0,0,0,0|1,0,1]=4 65 B11R1.157 c1cc(cc(c1)O)CC(=O)O CHEBI:17445 [1,1,0,0,0,0|1,0,1]=4 66 B11R1.7 CC(C)(c1ccccc1)OO CHEBI:78673 [0,1,0,0,1,0|0,0,0]=2 67 B11R1.7 CC(CO)(c1ccccc1)O CHEBI:131360 [0,1,0,0,1,0|0,0,0]=2 68 B11R1.19 CC(C)(C)c1ccc(cc1)O CHEBI:34444 [0,1,0,0,1,0|1,0,0]=3 69 B11R1.19 C[Si](C)(C)c1ccc(cc1)O CHEBI:39394 [0,1,0,0,1,0|1,1,0]=4 70 B13R1.352 CC(C)(C)OC(=O)c1ccccc1 CHEBI:34034 [0,1,0,0,0,1|1,0,1]=4 71 B13R1.275 CC[N+](C)(C)Cc1ccccc1Br CHEBI:3172 [0,2,0,0,0,0|2,0,0]=4 72 B13R1.275 CC[N+](C)(C)Cc1ccccc1Br CHEBI:3173 [0,2,0,0,0,0|2,0,0]=4 73 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [1,0,0,1,0,0|1,0,0]=3 74 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [1,0,0,1,0,0|1,0,0]=3 75 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [1,0,0,1,0,0|1,0,0]=3 76 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [1,0,0,1,0,0|1,0,0]=3 77 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [1,0,0,1,0,0|1,0,0]=3 78 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [1,0,0,1,0,0|1,0,0]=3 79 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [1,0,0,1,0,0|1,0,0]=3 80 B11R2.10 Cc1nc2ccccc2o1 CHEBI:51603 [1,0,0,1,0,0|1,0,1]=4 81 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [1,0,0,1,0,0|0,0,2]=4 82 B13R2.4826 CC1(Cc2cccc(c2O1)O)C CHEBI:38474 [0,1,0,1,0,0|0,0,0]=2 83 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [1,0,0,0,1,0|2,0,0]=4 84 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [1,0,0,0,1,0|0,0,2]=4 85 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [1,0,0,0,1,0|0,0,2]=4 86 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [1,0,0,0,1,0|0,0,0]=2 87 B9R1.6 CC(c1ccccc1)N CHEBI:670 [1,0,0,0,1,0|1,0,0]=3 88 B9R1.6 CC(c1ccccc1)O CHEBI:669 [1,0,0,0,1,0|0,0,0]=2 89 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [1,0,0,0,1,0|1,0,0]=3 90 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [1,0,0,0,1,0|1,0,0]=3 91 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [1,0,0,0,1,0|1,0,0]=3 92 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [1,0,0,0,1,0|0,0,0]=2 93 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [1,0,0,0,1,0|1,0,0]=3 94 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [1,0,0,0,1,0|0,0,0]=2 95 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [1,0,0,0,1,0|1,0,1]=4 96 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [1,0,0,0,1,0|1,0,1]=4 97 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [1,0,0,0,1,0|2,0,0]=4 98 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [1,0,0,0,1,0|2,0,0]=4 99 B9R1.13 CC(C)Cc1nccs1 CHEBI:133683 [1,0,0,0,1,0|2,0,0]=4 100 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,0,0,0,0,1|0,0,2]=4 101 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,0,0,0,0,1|1,0,1]=4 102 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [1,0,0,0,0,1|1,0,1]=4 103 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [1,0,0,0,0,1|1,0,1]=4