0 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [0,0,0,0,0,0|2,0,1]=3 1 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [0,0,0,0,0,0|1,0,0]=1 2 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [0,0,0,0,0,0|2,0,1]=3 3 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [0,0,0,0,0,0|1,0,1]=2 4 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,0,0,0,0,0|1,0,1]=3 6 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,0,0,0,0,0|0,0,0]=1 7 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,0,0,0,0,0|0,0,0]=1 8 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,0,0,0,0,0|0,0,0]=1 9 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [1,0,0,0,0,0|2,0,1]=4 10 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [1,0,0,0,0,0|2,0,1]=4 12 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,0,0,0,0,0|2,0,1]=4 13 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [1,0,0,0,0,0|2,0,1]=4 14 B10R1.15 c1ccc(cc1)C(C#N)N CHEBI:77398 [1,0,0,0,0,0|1,0,2]=4 15 B10R1.15 c1ccc(cc1)C(C#N)O CHEBI:16910 [1,0,0,0,0,0|1,0,2]=4 16 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [1,0,0,0,0,0|1,0,0]=2 17 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [1,0,0,0,0,0|1,0,1]=3 18 B10R1.15 c1ccc(cc1)[C@@H](C#N)O CHEBI:36941 [1,0,0,0,0,0|1,0,2]=4 19 B10R1.15 c1ccc(cc1)[C@H](C#N)O CHEBI:18450 [1,0,0,0,0,0|1,0,2]=4 20 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [1,0,0,0,0,0|1,0,0]=2 21 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [1,0,0,0,0,0|1,0,0]=2 22 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [1,0,0,0,0,0|2,0,0]=3 23 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [1,0,0,0,0,0|3,0,0]=4 24 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,0,0,0,0,0|3,0,0]=4 25 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [1,0,0,0,0,0|3,0,0]=4 26 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [1,0,0,0,0,0|1,0,2]=4 27 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [1,0,0,0,0,0|1,0,2]=4 28 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [1,0,0,0,0,0|1,0,2]=4 29 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [1,0,0,0,0,0|3,0,0]=4 30 B12R1.16 CNCC(c1ccc(cc1)O)O CHEBI:29081 [0,1,0,0,0,0|1,0,0]=2 31 B12R1.16 CNC[C@@H](c1ccc(cc1)O)O CHEBI:119 [0,1,0,0,0,0|1,0,0]=2 32 B12R1.16 CNC[C@H](c1ccc(cc1)O)O CHEBI:33016 [0,1,0,0,0,0|1,0,0]=2 33 B12R1.16 C[NH2+]CC(c1ccc(cc1)O)O CHEBI:58606 [0,1,0,0,0,0|1,0,1]=3 34 B12R1.16 C[NH2+]C[C@@H](c1ccc(cc1)O)O CHEBI:63694 [0,1,0,0,0,0|1,0,1]=3 35 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8093 [0,1,0,0,0,0|1,0,0]=2 36 B12R1.17 CNC[C@@H](c1cccc(c1)O)O CHEBI:8094 [0,1,0,0,0,0|1,0,0]=2 37 B12R1.17 C[NH2+]C[C@@H](c1cccc(c1)O)O CHEBI:132294 [0,1,0,0,0,0|1,0,1]=3 38 B12R1.30 CCCCC(=O)c1ccccc1 CHEBI:36812 [0,1,0,0,0,0|2,0,1]=4 39 B12R1.30 CCCNC(=O)c1ccccc1 CHEBI:84270 [0,1,0,0,0,0|2,0,1]=4 40 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [0,1,0,0,0,0|1,0,2]=4 41 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)NC CHEBI:15407 [0,1,0,0,0,0|1,0,0]=2 42 B12R1.34 C[C@@H]([C@@H](c1ccccc1)O)[NH2+]C CHEBI:57295 [0,1,0,0,0,0|1,0,1]=3 43 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:51209 [0,1,0,0,0,0|1,0,0]=2 44 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)NC CHEBI:8604 [0,1,0,0,0,0|1,0,0]=2 45 B12R1.34 C[C@@H]([C@H](c1ccccc1)O)[NH2+]C CHEBI:132296 [0,1,0,0,0,0|1,0,1]=3 46 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,1,0,0,0,0|3,0,0]=4 47 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,1,0,0,0,0|3,0,0]=4 48 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,1,0,0,0,0|3,0,0]=4 49 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,1,0,0,0,0|3,0,0]=4 50 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,1,0,0,0,0|3,0,0]=4 51 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,1,0,0,0,0|3,0,0]=4 52 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,1,0,0,0,0|3,0,0]=4 53 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,1,0,0,0,0|3,0,0]=4 54 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,1,0,0,0,0|3,0,0]=4 55 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,1,0,0,0,0|3,0,0]=4 56 B12R2.2 c1cc(cnc1)[C@@H]2CCCN2 CHEBI:28313 [0,0,0,1,0,0|3,0,0]=4 57 B12R2.1081 CN1CCCc2c1cccc2 CHEBI:190941 [0,0,0,1,0,0|2,0,0]=3 58 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [2,0,0,0,0,0|1,0,1]=4 59 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [2,0,0,0,0,0|0,0,0]=2 60 B9R1.6 CC(c1ccccc1)N CHEBI:670 [2,0,0,0,0,0|0,0,0]=2 61 B9R1.6 CC(c1ccccc1)O CHEBI:669 [2,0,0,0,0,0|1,0,0]=3 62 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [2,0,0,0,0,0|1,0,0]=3 63 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [2,0,0,0,0,0|1,0,0]=3 64 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [2,0,0,0,0,0|0,0,0]=2 65 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [2,0,0,0,0,0|1,0,0]=3 66 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [2,0,0,0,0,0|0,0,0]=2 67 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [2,0,0,0,0,0|1,0,0]=3 68 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [2,0,0,0,0,0|2,0,0]=4 69 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [2,0,0,0,0,0|1,0,1]=4 70 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [2,0,0,0,0,0|1,0,1]=4 71 B9R1.6 c1ccc(cc1)S(=N)N CHEBI:37828 [2,0,0,0,0,0|2,0,0]=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 B11R1.7 CC(C)(c1ccccc1)OO CHEBI:78673 [1,1,0,0,0,0|2,0,0]=4 81 B11R1.7 CC(CO)(c1ccccc1)O CHEBI:131360 [1,1,0,0,0,0|1,0,0]=3 82 B11R1.22 CCC(=O)c1ccc(cc1)C CHEBI:59335 [1,1,0,0,0,0|1,0,1]=4 83 B11R1.22 c1cc(ccc1C(CN)O)O CHEBI:17134 [1,1,0,0,0,0|1,0,0]=3 84 B11R1.22 c1cc(ccc1C(C[NH3+])O)O CHEBI:58025 [1,1,0,0,0,0|1,0,1]=4 85 B11R1.22 c1cc(ccc1[C@@H](CN)O)O CHEBI:44808 [1,1,0,0,0,0|1,0,0]=3 86 B11R1.22 c1cc(ccc1[C@H](CN)O)O CHEBI:44715 [1,1,0,0,0,0|1,0,0]=3 87 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [1,1,0,0,0,0|1,0,1]=4 88 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [1,1,0,0,0,0|1,0,1]=4 89 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [1,1,0,0,0,0|1,0,1]=4 90 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [1,1,0,0,0,0|1,0,1]=4 91 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [1,1,0,0,0,0|1,0,1]=4 92 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [1,1,0,0,0,0|1,0,1]=4 93 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [1,1,0,0,0,0|1,0,1]=4 94 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [1,1,0,0,0,0|0,0,0]=2 95 B11R1.1 CNCCc1ccc(cc1)O CHEBI:17458 [1,1,0,0,0,0|0,0,0]=2 96 B11R1.1 C[NH2+]CCc1ccc(cc1)O CHEBI:58155 [1,1,0,0,0,0|0,0,1]=3 97 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [1,1,0,0,0,0|2,0,0]=4 98 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [1,1,0,0,0,0|0,0,2]=4 99 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [1,1,0,0,0,0|0,0,2]=4 100 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,1,0,0,0,0|1,0,1]=4 101 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [1,1,0,0,0,0|0,0,0]=2 102 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [1,1,0,0,0,0|0,0,0]=2 103 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [1,1,0,0,0,0|0,0,1]=3 104 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,1,0,0,0,0|2,0,0]=4 105 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,1,0,0,0,0|2,0,0]=4 106 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,1,0,0,0,0|2,0,0]=4 107 B13R1.21 Cc1ccc(cc1)C(=O)C(C)NC CHEBI:59331 [0,2,0,0,0,0|1,0,1]=4 108 B13R1.466 CNCC(c1ccc(c(c1)O)O)O CHEBI:33568 [0,2,0,0,0,0|1,0,0]=3 109 B13R1.466 CNC[C@@H](c1ccc(c(c1)O)O)O CHEBI:28918 [0,2,0,0,0,0|1,0,0]=3 110 B13R1.466 CNC[C@@H](c1ccc(c(c1)O)O)O CHEBI:6213 [0,2,0,0,0,0|1,0,0]=3 111 B13R1.466 CNC[C@H](c1ccc(c(c1)O)O)O CHEBI:40751 [0,2,0,0,0,0|1,0,0]=3 112 B13R1.466 C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O CHEBI:71406 [0,2,0,0,0,0|1,0,1]=4 113 B13R1.152 C[C@@H](c1ccccc1)[C@@H](C(=O)O)N CHEBI:77031 [0,2,0,0,0,0|2,0,0]=4 114 B13R1.152 C[C@@H](c1ccccc1)[C@@H](C(=O)[O-])[NH3+] CHEBI:76864 [0,2,0,0,0,0|2,0,0]=4 115 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [1,0,0,1,0,0|0,0,2]=4 116 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [1,0,0,1,0,0|1,0,1]=4 117 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [1,0,0,1,0,0|1,0,1]=4 118 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [1,0,0,1,0,0|1,0,0]=3 119 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [1,0,0,1,0,0|1,0,1]=4 120 B11R2.4 c1ccc(cc1)C2CC2N CHEBI:131512 [1,0,0,1,0,0|0,0,0]=2 121 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131510 [1,0,0,1,0,0|0,0,0]=2 122 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2N CHEBI:131514 [1,0,0,1,0,0|0,0,0]=2 123 B11R2.4 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+] CHEBI:131517 [1,0,0,1,0,0|0,0,1]=3 124 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131511 [1,0,0,1,0,0|0,0,0]=2 125 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2N CHEBI:131516 [1,0,0,1,0,0|0,0,0]=2 126 B11R2.4 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] CHEBI:131520 [1,0,0,1,0,0|0,0,1]=3 127 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [1,0,0,1,0,0|1,0,1]=4 128 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [1,0,0,1,0,0|1,0,1]=4 129 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [1,0,0,1,0,0|1,0,0]=3 130 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [1,0,0,1,0,0|2,0,0]=4 131 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [1,0,0,1,0,0|2,0,0]=4 132 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [1,0,0,1,0,0|1,0,0]=3 133 B13R2.3 c1cc(cnc1)C2CCCCN2 CHEBI:28986 [0,1,0,1,0,0|2,0,0]=4 134 B13R2.3 c1cc(cnc1)[C@@H]2CCCCN2 CHEBI:74 [0,1,0,1,0,0|2,0,0]=4 135 B13R2.342 Cc1cccc2c1CCCC2C CHEBI:48650 [0,1,0,1,0,0|1,0,0]=3 136 B13R2.3076 CC1=C(C1(C)c2ccccc2)C CHEBI:87342 [0,1,0,1,0,0|1,0,1]=4