0 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [0,0,0,0,0,0|0,0,2]=2 1 B12R1.34 CN(C(=O)c1ccccc1)OC CHEBI:59742 [0,0,0,0,0,0|2,0,2]=4 2 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)NC CHEBI:15407 [0,0,0,0,0,0|0,0,0]=0 3 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)[NH2+]C CHEBI:57295 [0,0,0,0,0,0|0,0,1]=1 4 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:51209 [0,0,0,0,0,0|0,0,0]=0 5 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:8604 [0,0,0,0,0,0|0,0,0]=0 6 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)[NH2+]C CHEBI:132296 [0,0,0,0,0,0|0,0,1]=1 7 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [1,0,0,0,0,0|1,0,1]=3 8 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [1,0,0,0,0,0|0,0,0]=1 9 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [1,0,0,0,0,0|1,0,2]=4 10 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [1,0,0,0,0,0|0,0,1]=2 11 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [1,0,0,0,0,0|0,0,2]=3 12 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [1,0,0,0,0,0|1,0,2]=4 13 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [1,0,0,0,0,0|0,0,2]=3 14 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [1,0,0,0,0,0|2,0,1]=4 15 B11R1.36 c1ccc(cc1)C(C(=O)[O-])O CHEBI:25147 [1,0,0,0,0,0|2,0,1]=4 16 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [1,0,0,0,0,0|2,0,1]=4 17 B11R1.36 c1ccc(cc1)[C@@H](C(=O)[O-])O CHEBI:17756 [1,0,0,0,0,0|2,0,1]=4 18 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [1,0,0,0,0,0|1,0,1]=3 19 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [1,0,0,0,0,0|2,0,1]=4 20 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])O CHEBI:32382 [1,0,0,0,0,0|2,0,1]=4 21 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [1,0,0,0,0,0|0,0,0]=1 22 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [1,0,0,0,0,0|0,0,0]=1 23 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [1,0,0,0,0,0|0,0,1]=2 24 B13R1.21 Cc1ccc(cc1)C(=O)C(C)NC CHEBI:59331 [0,1,0,0,0,0|0,0,2]=3 25 B13R1.47 CCOC(=O)C(c1ccccc1)O CHEBI:38750 [0,1,0,0,0,0|2,0,1]=4 26 B13R1.47 CCOC(=O)[C@@H](c1ccccc1)O CHEBI:78406 [0,1,0,0,0,0|2,0,1]=4 27 B13R1.47 CCOC(=O)[C@H](c1ccccc1)O CHEBI:78405 [0,1,0,0,0,0|2,0,1]=4 28 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O CHEBI:16795 [0,1,0,0,0,0|3,0,0]=4 29 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)[O-])[NH3+])O CHEBI:57901 [0,1,0,0,0,0|3,0,0]=4 30 B13R2.32 c1ccc2c(c1)C=CC(C2O)O CHEBI:28516 [0,0,0,1,0,0|2,0,1]=4 31 B13R2.32 c1ccc2c(c1)C=C[C@@H]([C@@H]2O)O CHEBI:44343 [0,0,0,1,0,0|2,0,1]=4 32 B13R2.32 c1ccc2c(c1)C=C[C@@H]([C@H]2O)O CHEBI:28809 [0,0,0,1,0,0|2,0,1]=4 33 B13R2.32 c1ccc2c(c1)C=C[C@H]([C@@H]2O)O CHEBI:38140 [0,0,0,1,0,0|2,0,1]=4 34 B13R2.32 c1ccc2c(c1)C=C[C@H]([C@H]2O)O CHEBI:38139 [0,0,0,1,0,0|2,0,1]=4 35 B13R2.3076 CC1=C(C1(C)c2ccccc2)C CHEBI:87342 [0,0,0,1,0,0|2,0,1]=4 36 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [2,0,0,0,0,0|0,0,2]=4 37 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [2,0,0,0,0,0|1,0,0]=3 38 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [2,0,0,0,0,0|1,0,0]=3 39 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [2,0,0,0,0,0|1,0,0]=3 40 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [2,0,0,0,0,0|0,0,2]=4 41 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [2,0,0,0,0,0|0,0,0]=2 42 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [2,0,0,0,0,0|0,0,1]=3 43 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [2,0,0,0,0,0|0,0,2]=4 44 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [2,0,0,0,0,0|0,0,2]=4 45 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|1,0,0]=3 46 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [2,0,0,0,0,0|1,0,0]=3 47 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [2,0,0,0,0,0|2,0,0]=4 48 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [2,0,0,0,0,0|1,0,1]=4 49 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [2,0,0,0,0,0|0,0,0]=2 50 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [2,0,0,0,0,0|0,0,0]=2 51 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [2,0,0,0,0,0|0,0,0]=2 52 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [2,0,0,0,0,0|0,0,0]=2 53 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [2,0,0,0,0,0|0,0,0]=2 54 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [2,0,0,0,0,0|0,0,0]=2 55 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [2,0,0,0,0,0|1,0,1]=4 56 B12R1.16 CNCC(c1ccc(cc1)O)O CHEBI:29081 [1,1,0,0,0,0|0,0,0]=2 57 B12R1.16 CNC[C@@H](c1ccc(cc1)O)O CHEBI:119 [1,1,0,0,0,0|0,0,0]=2 58 B12R1.16 CNC[C@H](c1ccc(cc1)O)O CHEBI:33016 [1,1,0,0,0,0|0,0,0]=2 59 B12R1.16 C[NH2+]CC(c1ccc(cc1)O)O CHEBI:58606 [1,1,0,0,0,0|0,0,1]=3 60 B12R1.16 C[NH2+]C[C@@H](c1ccc(cc1)O)O CHEBI:63694 [1,1,0,0,0,0|0,0,1]=3 61 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8093 [1,1,0,0,0,0|0,0,0]=2 62 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8094 [1,1,0,0,0,0|0,0,0]=2 63 B12R1.17 C[NH2+]C[C@@H](c1cccc(c1)O)O CHEBI:132294 [1,1,0,0,0,0|0,0,1]=3 64 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [1,1,0,0,0,0|2,0,0]=4 65 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [1,1,0,0,0,0|2,0,0]=4 66 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [1,1,0,0,0,0|2,0,0]=4 67 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [1,1,0,0,0,0|2,0,0]=4 68 B12R1.225 C[C@@H]([C@@H](c1cccc(c1)O)O)N CHEBI:6794 [1,1,0,0,0,0|0,0,0]=2 69 B12R1.225 C[C@@H]([C@@H](c1cccc(c1)O)O)N CHEBI:6795 [1,1,0,0,0,0|0,0,0]=2 70 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [1,1,0,0,0,0|1,0,1]=4 71 B12R1.49 C[C@@H](Cc1ccc(cc1)O)NC CHEBI:76833 [1,1,0,0,0,0|0,0,0]=2 72 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [1,0,0,1,0,0|1,0,1]=4 73 B14R2.24 CC1C(OCCN1)c2ccccc2 CHEBI:8067 [0,1,0,1,0,0|0,0,0]=2 74 B14R2.114 CC(c1ccccc1)C2OCCO2 CHEBI:87596 [0,1,0,1,0,0|2,0,0]=4