0 B12R1.891 C[Si](C)(C)OCc1ccccc1 CHEBI:76351 [0,0,0,0,0,0|2,1,0]=3 1 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,0,0,0,0,0|1,0,2]=4 2 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,0,0,0,0,0|1,0,1]=3 3 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,0,0,0,0,0|1,0,2]=4 4 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [1,0,0,0,0,0|2,0,1]=4 6 B13R1.352 CC(C)(C)OC(=O)c1ccccc1 CHEBI:34034 [0,1,0,0,0,0|2,0,1]=4 7 B11R1.509 CC(C)(Cc1ccccc1)N CHEBI:8080 [0,0,0,0,1,0|1,0,0]=2 8 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50506 [0,0,0,0,1,0|1,0,0]=2 9 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50508 [0,0,0,0,1,0|1,0,0]=2 10 B11R1.509 CS(=Nc1ccccc1)(=O)C CHEBI:47831 [0,0,0,0,1,0|2,0,1]=4 11 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|0,0,0]=2 12 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [2,0,0,0,0,0|2,0,0]=4 13 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [2,0,0,0,0,0|1,0,1]=4 14 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [2,0,0,0,0,0|1,0,1]=4 15 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [2,0,0,0,0,0|1,0,1]=4 16 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [2,0,0,0,0,0|1,0,1]=4 17 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [2,0,0,0,0,0|1,0,0]=3 18 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [2,0,0,0,0,0|0,0,2]=4 19 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [2,0,0,0,0,0|0,0,2]=4 20 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [2,0,0,0,0,0|0,0,2]=4 21 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [1,1,0,0,0,0|0,0,2]=4 22 B12R1.21 CN(C)CCc1ccc(cc1)O CHEBI:5764 [1,1,0,0,0,0|1,0,0]=3 23 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [1,1,0,0,0,0|1,0,1]=4 24 B12R1.27 c1ccc(cc1)NCC(CO)O CHEBI:53758 [1,1,0,0,0,0|1,0,0]=3 25 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [1,1,0,0,0,0|1,0,1]=4 26 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [1,1,0,0,0,0|1,0,1]=4 27 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [1,1,0,0,0,0|1,0,1]=4 28 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [1,1,0,0,0,0|1,0,1]=4 29 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [1,1,0,0,0,0|1,0,1]=4 30 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [1,1,0,0,0,0|1,0,1]=4 31 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [1,1,0,0,0,0|1,0,1]=4 32 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [1,1,0,0,0,0|1,0,1]=4 33 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [1,1,0,0,0,0|1,0,1]=4 34 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [1,1,0,0,0,0|1,0,1]=4 35 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [1,1,0,0,0,0|1,0,1]=4 36 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [1,1,0,0,0,0|1,0,1]=4 37 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [1,1,0,0,0,0|1,0,1]=4 38 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [1,1,0,0,0,0|1,0,1]=4 39 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [1,1,0,0,0,0|1,0,1]=4 40 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [1,1,0,0,0,0|0,0,2]=4 41 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [1,1,0,0,0,0|1,0,1]=4 42 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [1,1,0,0,0,0|1,0,1]=4 43 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [1,0,0,1,0,0|1,0,1]=4 44 B12R2.95 CC1(Cc2ccccc2O1)C CHEBI:38475 [0,0,0,1,1,0|0,0,0]=2 45 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,0,0,0,1,0|0,0,2]=4 46 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,0,0,0,1,0|0,0,0]=2 47 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,0,0,0,1,0|1,0,0]=3 48 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,0,0,0,1,0|1,0,0]=3 49 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,0,0,0,1,0|1,0,0]=3 50 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,0,0,0,1,0|1,0,0]=3 51 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,0,0,0,1,0|1,0,0]=3 52 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,0,0,0,1,0|1,0,1]=4 53 B10R1.28 CC(C)(c1ccccc1)O CHEBI:131607 [0,0,0,0,2,0|0,0,0]=2 54 B10R1.28 CN(=O)(C)c1ccccc1 CHEBI:17735 [0,0,0,0,2,0|1,0,1]=4 55 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85062 [0,0,0,0,2,0|2,0,0]=4 56 B10R1.28 C[N+](C)(C)c1ccccc1 CHEBI:85318 [0,0,0,0,2,0|2,0,0]=4 57 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [1,0,0,0,0,1|0,0,2]=4 58 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [1,0,0,0,0,1|0,0,2]=4 59 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [1,0,0,0,0,1|1,0,1]=4