0 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [0,0,0,0,0,0|0,0,0]=0 1 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [0,0,0,0,0,0|0,0,0]=0 2 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [0,0,0,0,0,0|0,0,1]=1 3 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [0,0,0,0,0,0|2,0,2]=4 4 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [0,0,0,0,0,0|2,0,2]=4 5 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,0,0,0,0,0|1,0,0]=2 6 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [1,0,0,0,0,0|1,0,0]=2 7 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [1,0,0,0,0,0|2,0,0]=3 8 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,0,0,0,0,0|3,0,0]=4 10 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,0,0,0,0,0|1,0,2]=4 12 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,0,0,0,0,0|1,0,2]=4 13 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,0,0,0,0,0|1,0,2]=4 14 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [1,0,0,0,0,0|1,0,2]=4 16 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,0,0,0,0,0|1,0,1]=3 17 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,0,0,0,0,0|2,0,1]=4 18 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,0,0,0,0,0|2,0,1]=4 19 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,0,0,0,0,0|0,0,0]=1 20 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,0,0,0,0,0|0,0,0]=1 21 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,0,0,0,0,0|0,0,0]=1 22 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,0,0,0,0,0|0,0,0]=1 23 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,0,0,0,0,0|0,0,0]=1 24 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,0,0,0,0,0|0,0,0]=1 25 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,0,0,0,0,0|1,0,1]=3 26 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,0,0,0,0,0|2,0,1]=4 27 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,0,0,0,0,0|2,0,1]=4 28 B10R1.18 c1ccc(cc1)NC(=S)N CHEBI:46261 [1,0,0,0,0,0|2,0,1]=4 29 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,1,0,0,0,0|1,0,1]=3 30 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [0,1,0,0,0,0|0,0,2]=3 31 B12R1.34 CN(C(=O)c1ccccc1)OC CHEBI:59742 [0,1,0,0,0,0|2,0,1]=4 32 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)NC CHEBI:15407 [0,1,0,0,0,0|0,0,0]=1 33 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)[NH2+]C CHEBI:57295 [0,1,0,0,0,0|0,0,1]=2 34 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:51209 [0,1,0,0,0,0|0,0,0]=1 35 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:8604 [0,1,0,0,0,0|0,0,0]=1 36 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)[NH2+]C CHEBI:132296 [0,1,0,0,0,0|0,0,1]=2 37 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,1,0,0,0,0|3,0,0]=4 38 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,1,0,0,0,0|3,0,0]=4 39 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,1,0,0,0,0|3,0,0]=4 40 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,1,0,0,0,0|3,0,0]=4 41 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,1,0,0,0,0|3,0,0]=4 42 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,1,0,0,0,0|3,0,0]=4 43 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,1,0,0,0,0|3,0,0]=4 44 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,1,0,0,0,0|3,0,0]=4 45 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,1,0,0,0,0|3,0,0]=4 46 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,1,0,0,0,0|3,0,0]=4 47 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,1,0,0,0,0|3,0,0]=4 48 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [0,1,0,0,0,0|3,0,0]=4 49 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,1,0,0,0,0|3,0,0]=4 50 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,1,0,0,0,0|3,0,0]=4 51 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,1,0,0,0,0|3,0,0]=4 52 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,1,0,0,0,0|3,0,0]=4 53 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,1,0,0,0,0|3,0,0]=4 54 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [0,1,0,0,0,0|3,0,0]=4 55 B12R1.49 COC(=O)Cc1ccc(cc1)O CHEBI:68078 [0,1,0,0,0,0|2,0,1]=4 56 B12R1.49 C[C@@H](Cc1ccc(cc1)O)NC CHEBI:76833 [0,1,0,0,0,0|0,0,0]=1 57 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [0,1,0,0,0,0|2,0,1]=4 58 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [0,0,0,0,1,0|2,0,1]=4 59 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [0,0,0,0,1,0|1,0,0]=2 60 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [0,0,0,0,1,0|1,0,0]=2 61 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [0,0,0,0,1,0|1,0,0]=2 62 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [0,0,0,0,1,0|2,0,1]=4 63 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [0,0,0,0,1,0|2,0,1]=4 64 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [0,0,0,0,1,0|2,0,1]=4 65 B10R1.15 c1ccc(cc1)C(C#N)N CHEBI:77398 [0,0,0,0,1,0|3,0,0]=4 66 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [0,0,0,0,1,0|3,0,0]=4 67 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [0,0,0,0,1,0|3,0,0]=4 68 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [0,0,0,0,1,0|3,0,0]=4 69 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [0,0,0,0,1,0|3,0,0]=4 70 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [0,0,0,0,1,0|3,0,0]=4 71 B12R1.27 c1ccc(cc1)NCC(CO)O CHEBI:53758 [0,0,0,0,0,1|3,0,0]=4 72 B9R1.8 CCCc1ccccc1 CHEBI:42630 [2,0,0,0,0,0|0,0,0]=2 73 B9R1.8 CCOc1ccccc1 CHEBI:67129 [2,0,0,0,0,0|1,0,0]=3 74 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [2,0,0,0,0,0|0,0,2]=4 75 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [2,0,0,0,0,0|1,0,1]=4 76 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [2,0,0,0,0,0|0,0,0]=2 77 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [2,0,0,0,0,0|1,0,0]=3 78 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [2,0,0,0,0,0|0,0,1]=3 79 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [2,0,0,0,0,0|1,0,0]=3 80 B11R1.1 CNCCc1ccc(cc1)O CHEBI:17458 [1,1,0,0,0,0|0,0,0]=2 81 B11R1.1 C[NH2+]CCc1ccc(cc1)O CHEBI:58155 [1,1,0,0,0,0|0,0,1]=3 82 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [1,1,0,0,0,0|1,0,1]=4 83 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [1,1,0,0,0,0|0,0,0]=2 84 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [1,1,0,0,0,0|1,0,1]=4 85 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [1,1,0,0,0,0|0,0,1]=3 86 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [1,1,0,0,0,0|2,0,0]=4 87 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [1,1,0,0,0,0|0,0,2]=4 88 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [1,1,0,0,0,0|0,0,2]=4 89 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,1,0,0,0,0|1,0,1]=4 90 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,1,0,0,0,0|2,0,0]=4 91 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,1,0,0,0,0|2,0,0]=4 92 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,1,0,0,0,0|2,0,0]=4 93 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [1,1,0,0,0,0|0,0,1]=3 94 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [1,1,0,0,0,0|1,0,1]=4 95 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [1,1,0,0,0,0|0,0,1]=3 96 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [1,1,0,0,0,0|1,0,1]=4 97 B11R1.86 CC(C)Oc1ccccc1O CHEBI:38547 [1,1,0,0,0,0|1,0,0]=3 98 B11R1.509 CC(C)(Cc1ccccc1)N CHEBI:8080 [1,1,0,0,0,0|0,0,0]=2 99 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50506 [1,1,0,0,0,0|0,0,0]=2 100 B11R1.509 CC(C)(Cc1ccccc1)[NH3+] CHEBI:50508 [1,1,0,0,0,0|0,0,0]=2 101 B11R1.509 CS(=Nc1ccccc1)(=O)C CHEBI:47831 [1,1,0,0,0,0|2,0,0]=4 102 B11R1.7 CC(C)(c1ccccc1)OO CHEBI:78673 [0,1,0,0,1,0|2,0,0]=4 103 B11R1.7 CC(CO)(c1ccccc1)O CHEBI:131360 [0,1,0,0,1,0|2,0,0]=4 104 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [0,1,0,0,1,0|1,0,0]=3 105 B13R1.417 CN\C(=N/C)\NCc1ccccc1 CHEBI:37937 [0,1,0,0,0,1|0,0,1]=3 106 B13R1.417 CN\C(=[NH+]/C)\NCc1ccccc1 CHEBI:31279 [0,1,0,0,0,1|0,0,1]=3 107 B13R1.44 c1ccc(cc1)CC(=O)NCC=O CHEBI:60542 [0,2,0,0,0,0|1,0,1]=4 108 B13R1.21 Cc1ccc(cc1)C(=O)C(C)NC CHEBI:59331 [0,2,0,0,0,0|0,0,1]=3 109 B13R1.418 CN[C@@H](Cc1ccccc1)C(=O)O CHEBI:43980 [0,2,0,0,0,0|0,0,1]=3 110 B13R1.418 C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] CHEBI:61883 [0,2,0,0,0,0|0,0,2]=4 111 B13R1.418 c1ccc(cc1)C[C@@H](C(=O)O)NO CHEBI:47990 [0,2,0,0,0,0|1,0,1]=4 112 B13R1.418 c1ccc(cc1)C[C@@H](C(=O)[O-])NO CHEBI:58726 [0,2,0,0,0,0|1,0,1]=4 113 B13R1.275 CC[N+](C)(C)Cc1ccccc1Br CHEBI:3172 [0,2,0,0,0,0|2,0,0]=4 114 B13R1.275 CC[N+](C)(C)Cc1ccccc1Br CHEBI:3173 [0,2,0,0,0,0|2,0,0]=4 115 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [1,0,0,1,0,0|2,0,0]=4 116 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,1,0,0|2,0,0]=4 117 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [1,0,0,1,0,0|2,0,0]=4 118 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [1,0,0,1,0,0|2,0,0]=4 119 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [1,0,0,1,0,0|2,0,0]=4 120 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [1,0,0,1,0,0|2,0,0]=4 121 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [1,0,0,1,0,0|2,0,0]=4 122 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [1,0,0,1,0,0|2,0,0]=4 123 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [1,0,0,1,0,0|2,0,0]=4 124 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [1,0,0,1,0,0|1,0,1]=4 125 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [1,0,0,1,0,0|1,0,1]=4 126 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [1,0,0,1,0,0|1,0,0]=3 127 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [1,0,0,1,0,0|2,0,0]=4 128 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [1,0,0,1,0,0|2,0,0]=4 129 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [1,0,0,1,0,0|1,0,0]=3 130 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [1,0,0,1,0,0|0,0,2]=4 131 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [1,0,0,1,0,0|1,0,1]=4 132 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [1,0,0,1,0,0|1,0,1]=4 133 B13R2.64 c1ccc(cc1)CC2=NCCN2 CHEBI:28502 [0,1,0,1,0,0|0,0,1]=3 134 B13R2.3076 CC1=C(C1(C)c2ccccc2)C CHEBI:87342 [0,1,0,1,0,0|1,0,1]=4 135 B13R2.369 c1ccc2c(c1)CC(C(C2)O)O CHEBI:37879 [0,1,0,1,0,0|2,0,0]=4 136 B13R2.369 c1ccc2c(c1)C[C@@H]([C@H](C2)O)O CHEBI:37882 [0,1,0,1,0,0|2,0,0]=4 137 B13R2.369 c1ccc2c(c1)C[C@H]([C@@H](C2)O)O CHEBI:37883 [0,1,0,1,0,0|2,0,0]=4 138 B13R2.369 c1ccc2c(c1)C[C@H]([C@H](C2)O)O CHEBI:37881 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [1,0,0,0,1,0|1,0,1]=4 140 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [1,0,0,0,1,0|0,0,0]=2 141 B9R1.6 CC(c1ccccc1)N CHEBI:670 [1,0,0,0,1,0|0,0,0]=2 142 B9R1.6 CC(c1ccccc1)O CHEBI:669 [1,0,0,0,1,0|1,0,0]=3 143 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [1,0,0,0,1,0|1,0,0]=3 144 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [1,0,0,0,1,0|1,0,0]=3 145 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [1,0,0,0,1,0|0,0,0]=2 146 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [1,0,0,0,1,0|1,0,0]=3 147 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [1,0,0,0,1,0|0,0,0]=2 148 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [1,0,0,0,1,0|1,0,0]=3 149 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [1,0,0,0,1,0|2,0,0]=4 150 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [1,0,0,0,1,0|1,0,1]=4 151 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [1,0,0,0,1,0|1,0,1]=4 152 B9R1.6 c1ccc(cc1)S(=N)N CHEBI:37828 [1,0,0,0,1,0|2,0,0]=4 153 B9R1.13 CC(C)Cc1nccs1 CHEBI:133683 [1,0,0,0,1,0|2,0,0]=4 154 B9R1.13 CC(Cc1cnc[nH]1)N CHEBI:74759 [1,0,0,0,1,0|2,0,0]=4 155 B9R1.13 C[C@H](Cc1c[nH]cn1)N CHEBI:73337 [1,0,0,0,1,0|2,0,0]=4