0 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,0,0,0,0,0|1,0,2]=4 2 B10R1.4 Cc1ccccc1CC#N CHEBI:27982 [1,0,0,0,0,0|1,0,2]=4 3 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [1,0,0,0,0,0|2,0,0]=3 4 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,0,0,0,0,0|1,0,0]=2 5 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [1,0,0,0,0,0|1,0,0]=2 6 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [1,0,0,0,0,0|2,0,0]=3 7 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [1,0,0,0,0,0|3,0,0]=4 8 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [1,0,0,0,0,0|3,0,0]=4 10 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,0,0,0,0,0|1,0,2]=4 11 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,0,0,0,0,0|1,0,2]=4 12 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,0,0,0,0,0|1,0,2]=4 13 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,0,0,0,0,0|3,0,0]=4 14 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [0,1,0,0,0,0|2,0,1]=4 15 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,1,0,0,0,0|3,0,0]=4 16 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,1,0,0,0,0|3,0,0]=4 17 B12R1.267 Cc1ccccc1CCCC=C CHEBI:48651 [0,1,0,0,0,0|2,0,1]=4 18 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,0,0|3,0,0]=4 19 B12R2.196 Cc1cncc2c1CC[C@@H]2C CHEBI:2443 [0,0,0,1,0,0|3,0,0]=4 20 B12R2.1081 c1cc2c(c(c1)O)CCCC2 CHEBI:45900 [0,0,0,1,0,0|2,0,0]=3 21 B9R1.8 CCCc1ccccc1 CHEBI:42630 [2,0,0,0,0,0|0,0,0]=2 22 B9R1.8 CCOc1ccccc1 CHEBI:67129 [2,0,0,0,0,0|1,0,0]=3 23 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [2,0,0,0,0,0|0,0,2]=4 24 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [2,0,0,0,0,0|1,0,1]=4 25 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [2,0,0,0,0,0|0,0,0]=2 26 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [2,0,0,0,0,0|1,0,0]=3 27 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [2,0,0,0,0,0|0,0,1]=3 28 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [2,0,0,0,0,0|1,0,0]=3 29 B9R1.15 CCc1ccccc1C CHEBI:34276 [2,0,0,0,0,0|1,0,0]=3 30 B9R1.15 COc1ccccc1I CHEBI:16355 [2,0,0,0,0,0|1,1,0]=4 31 B9R1.15 COc1ccccc1O CHEBI:28591 [2,0,0,0,0,0|2,0,0]=4 32 B9R1.15 c1ccc(c(c1)CO)O CHEBI:16464 [2,0,0,0,0,0|2,0,0]=4 33 B11R1.86 CC(C)Oc1ccccc1O CHEBI:38547 [1,1,0,0,0,0|2,0,0]=4 34 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [1,1,0,0,0,0|1,0,0]=3 35 B11R1.1 CNCCc1ccc(cc1)O CHEBI:17458 [1,1,0,0,0,0|0,0,0]=2 36 B11R1.1 C[NH2+]CCc1ccc(cc1)O CHEBI:58155 [1,1,0,0,0,0|0,0,1]=3 37 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [1,1,0,0,0,0|1,0,1]=4 38 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [1,1,0,0,0,0|0,0,0]=2 39 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [1,1,0,0,0,0|1,0,1]=4 40 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [1,1,0,0,0,0|0,0,1]=3 41 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [1,1,0,0,0,0|0,0,2]=4 42 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [1,1,0,0,0,0|0,0,2]=4 43 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,1,0,0,0,0|1,0,1]=4 44 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [1,1,0,0,0,0|0,0,0]=2 45 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [1,1,0,0,0,0|0,0,0]=2 46 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [1,1,0,0,0,0|0,0,1]=3 47 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,1,0,0,0,0|2,0,0]=4 48 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,1,0,0,0,0|2,0,0]=4 49 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,1,0,0,0,0|2,0,0]=4 50 B13R1.369 CCCCCc1ccc(cc1O)C CHEBI:48213 [0,2,0,0,0,0|2,0,0]=4 51 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [1,0,0,1,0,0|1,0,1]=4 52 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [1,0,0,1,0,0|1,0,0]=3 53 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [1,0,0,1,0,0|1,0,0]=3 54 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [1,0,0,1,0,0|1,0,0]=3 55 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [1,0,0,1,0,0|2,0,0]=4 56 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [1,0,0,1,0,0|2,0,0]=4 57 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,1,0,0|2,0,0]=4 58 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [1,0,0,1,0,0|2,0,0]=4 59 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [1,0,0,1,0,0|2,0,0]=4 60 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [1,0,0,1,0,0|2,0,0]=4 61 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [1,0,0,1,0,0|2,0,0]=4 62 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [1,0,0,1,0,0|2,0,0]=4 63 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [1,0,0,1,0,0|2,0,0]=4 64 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [1,0,0,1,0,0|2,0,0]=4 65 B13R2.32 c1cc(c(c2c1CCNC2)Cl)Cl CHEBI:160129 [0,1,0,1,0,0|2,0,0]=4 66 B13R2.342 Cc1cccc2c1CCCC2C CHEBI:48650 [0,1,0,1,0,0|2,0,0]=4 67 B13R2.342 Cc1cccc2c1CCNC2=O CHEBI:41928 [0,1,0,1,0,0|1,0,1]=4