0 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,0,0,0,0,0|1,0,0]=2 1 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [1,0,0,0,0,0|1,0,0]=2 2 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [1,0,0,0,0,0|2,0,0]=3 3 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [1,0,0,0,0,0|3,0,0]=4 4 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,0,0,0,0,0|3,0,0]=4 5 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [1,0,0,0,0,0|3,0,0]=4 6 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,0,0,0,0,0|1,0,2]=4 7 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,0,0,0,0,0|1,0,2]=4 8 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,0,0,0,0,0|1,0,2]=4 9 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,0,0,0,0,0|3,0,0]=4 10 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8093 [0,1,0,0,0,0|1,0,0]=2 11 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8094 [0,1,0,0,0,0|1,0,0]=2 12 B12R1.17 C[NH2+]C[C@@H](c1cccc(c1)O)O CHEBI:132294 [0,1,0,0,0,0|1,0,1]=3 13 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,1,0,0,0,0|2,0,1]=4 14 B12R1.226 CN(C)\C=N\c1cccc(c1)O CHEBI:38493 [0,1,0,0,0,0|2,0,1]=4 15 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,1,0,0,0,0|3,0,0]=4 16 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,1,0,0,0,0|3,0,0]=4 17 B12R2.24 c1cc2c(cc1O)CCCC2 CHEBI:34448 [0,0,0,1,0,0|2,0,0]=3 18 B12R2.24 c1cc2c(cc1O)CCCO2 CHEBI:78631 [0,0,0,1,0,0|3,0,0]=4 19 B12R2.1081 c1cc2c(c(c1)O)CCCC2 CHEBI:45900 [0,0,0,1,0,0|2,0,0]=3 20 B9R1.2 CCc1cccc(c1)C CHEBI:77512 [2,0,0,0,0,0|1,0,0]=3 21 B9R1.2 COc1cccc(c1)O CHEBI:52678 [2,0,0,0,0,0|2,0,0]=4 22 B9R1.2 c1cc(cc(c1)O)CO CHEBI:17069 [2,0,0,0,0,0|2,0,0]=4 23 B9R1.2 c1cc(cc(c1)O)NO CHEBI:50446 [2,0,0,0,0,0|2,0,0]=4 24 B9R1.8 CCCc1ccccc1 CHEBI:42630 [2,0,0,0,0,0|0,0,0]=2 25 B9R1.8 CCOc1ccccc1 CHEBI:67129 [2,0,0,0,0,0|1,0,0]=3 26 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [2,0,0,0,0,0|0,0,2]=4 27 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [2,0,0,0,0,0|1,0,1]=4 28 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [2,0,0,0,0,0|0,0,0]=2 29 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [2,0,0,0,0,0|1,0,0]=3 30 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [2,0,0,0,0,0|0,0,1]=3 31 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [2,0,0,0,0,0|1,0,0]=3 32 B11R1.192 C1=CC(=O)C(=O)C=C1CCN CHEBI:74684 [1,1,0,0,0,0|1,0,0]=3 33 B11R1.192 c1cc(c(cc1CCN)O)O CHEBI:18243 [1,1,0,0,0,0|1,0,0]=3 34 B11R1.192 c1cc(c(cc1CCO)O)O CHEBI:68889 [1,1,0,0,0,0|2,0,0]=4 35 B11R1.192 c1cc(c(cc1CC[NH3+])O)O CHEBI:59905 [1,1,0,0,0,0|1,0,1]=4 36 B11R1.1 CNCCc1ccc(cc1)O CHEBI:17458 [1,1,0,0,0,0|0,0,0]=2 37 B11R1.1 C[NH2+]CCc1ccc(cc1)O CHEBI:58155 [1,1,0,0,0,0|0,0,1]=3 38 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [1,1,0,0,0,0|1,0,1]=4 39 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [1,1,0,0,0,0|0,0,0]=2 40 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [1,1,0,0,0,0|1,0,1]=4 41 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [1,1,0,0,0,0|0,0,1]=3 42 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [1,1,0,0,0,0|2,0,0]=4 43 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [1,1,0,0,0,0|0,0,2]=4 44 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [1,1,0,0,0,0|0,0,2]=4 45 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,1,0,0,0,0|1,0,1]=4 46 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [1,1,0,0,0,0|0,0,0]=2 47 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [1,1,0,0,0,0|0,0,0]=2 48 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [1,1,0,0,0,0|0,0,1]=3 49 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,1,0,0,0,0|2,0,0]=4 50 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,1,0,0,0,0|2,0,0]=4 51 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,1,0,0,0,0|2,0,0]=4 52 B13R1.466 CNCC(c1ccc(c(c1)O)O)O CHEBI:33568 [0,2,0,0,0,0|1,0,0]=3 53 B13R1.466 CNC[C@@H](c1ccc(c(c1)O)O)O CHEBI:28918 [0,2,0,0,0,0|1,0,0]=3 54 B13R1.466 CNC[C@@H](c1ccc(c(c1)O)O)O CHEBI:6213 [0,2,0,0,0,0|1,0,0]=3 55 B13R1.466 CNC[C@H](c1ccc(c(c1)O)O)O CHEBI:40751 [0,2,0,0,0,0|1,0,0]=3 56 B13R1.466 C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O CHEBI:71406 [0,2,0,0,0,0|1,0,1]=4 57 B13R1.55 CCCCCc1cc(cc(c1)O)O CHEBI:66960 [0,2,0,0,0,0|2,0,0]=4 58 B13R1.148 c1cc(cc(c1)Cl)C[C@@H](C(=O)O)N CHEBI:49597 [0,2,0,0,0,0|2,0,0]=4 59 B13R1.2879 CNC(=O)Nc1ccc(c(c1)Cl)Cl CHEBI:83466 [0,2,0,0,0,0|1,0,1]=4 60 B11R2.36 c1cc2c(cc1O)CCC2 CHEBI:59311 [1,0,0,1,0,0|1,0,0]=3 61 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [1,0,0,1,0,0|2,0,0]=4 62 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,1,0,0|2,0,0]=4 63 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [1,0,0,1,0,0|2,0,0]=4 64 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [1,0,0,1,0,0|2,0,0]=4 65 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [1,0,0,1,0,0|2,0,0]=4 66 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [1,0,0,1,0,0|2,0,0]=4 67 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [1,0,0,1,0,0|2,0,0]=4 68 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [1,0,0,1,0,0|2,0,0]=4 69 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [1,0,0,1,0,0|2,0,0]=4 70 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [1,0,0,1,0,0|1,0,1]=4 71 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [1,0,0,1,0,0|1,0,1]=4 72 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [1,0,0,1,0,0|1,0,0]=3 73 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [1,0,0,1,0,0|2,0,0]=4 74 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [1,0,0,1,0,0|2,0,0]=4 75 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [1,0,0,1,0,0|1,0,0]=3 76 B13R2.342 Cc1cccc2c1CCCC2C CHEBI:48650 [0,1,0,1,0,0|2,0,0]=4 77 B13R2.32 c1cc(c(c2c1CCNC2)Cl)Cl CHEBI:160129 [0,1,0,1,0,0|0,0,0]=2