0 B12R1.16 CCOC(=O)c1ccc(cc1)N CHEBI:116735 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.16 CCOC(=O)c1ccc(cc1)O CHEBI:31575 [0,0,0,0,0,0|1,0,0]=1 2 B11R1.1 c1cc(ccc1\C=C\CO)O CHEBI:28386 [1,0,0,0,0,0|3,0,0]=4 3 B11R1.1 c1cc(ccc1\C=C\CO)O CHEBI:64555 [1,0,0,0,0,0|3,0,0]=4 4 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [1,0,0,0,0,0|0,0,2]=3 5 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [1,0,0,0,0,0|2,0,0]=3 6 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.22 CCC(=O)c1ccc(cc1)C CHEBI:59335 [1,0,0,0,0,0|1,0,0]=2 8 B11R1.22 COC(=O)c1ccc(cc1)O CHEBI:31835 [1,0,0,0,0,0|1,0,0]=2 9 B11R1.22 [*]OC(=O)c1ccc(cc1)O CHEBI:79323 [1,0,0,0,0,0|2,0,0]=3 10 B11R1.22 c1cc(ccc1C(=O)CO)O CHEBI:35164 [1,0,0,0,0,0|2,0,0]=3 11 B13R1.17 CCCOC(=O)c1ccc(cc1)O CHEBI:32063 [0,1,0,0,0,0|1,0,0]=2 12 B13R1.21 Cc1ccc(cc1)C(=O)C(C)NC CHEBI:59331 [0,1,0,0,0,0|3,0,0]=4 13 B13R1.466 CCOC(=O)c1ccc(c(c1)O)O CHEBI:132364 [0,1,0,0,0,0|1,0,0]=2 14 B13R1.1511 CCOC(=O)c1cnc(nc1O)N CHEBI:39721 [0,1,0,0,0,0|2,0,0]=3 15 B10R1.1 CCOc1ccc(cc1)N CHEBI:85505 [2,0,0,0,0,0|0,0,0]=2 16 B10R1.1 COCc1ccc(cc1)O CHEBI:133885 [2,0,0,0,0,0|1,0,1]=4 17 B10R1.1 C\C=C\c1ccc(cc1)O CHEBI:73343 [2,0,0,0,0,0|1,0,1]=4 18 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|1,0,1]=4 19 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [2,0,0,0,0,0|2,0,0]=4 20 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [2,0,0,0,0,0|2,0,0]=4 21 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [2,0,0,0,0,0|2,0,0]=4 22 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [2,0,0,0,0,0|0,0,0]=2 23 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [2,0,0,0,0,0|1,0,1]=4 24 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [2,0,0,0,0,0|1,0,1]=4 25 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [2,0,0,0,0,0|1,0,1]=4 26 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [2,0,0,0,0,0|2,0,0]=4 27 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [2,0,0,0,0,0|0,0,0]=2 28 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [2,0,0,0,0,0|1,0,1]=4 29 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [2,0,0,0,0,0|1,0,0]=3 30 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [2,0,0,0,0,0|1,0,0]=3 31 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [2,0,0,0,0,0|2,0,0]=4 32 B10R1.13 CC(=O)c1ccc(cc1)O CHEBI:28032 [2,0,0,0,0,0|1,0,0]=3 33 B10R1.13 CC(C)c1ccc(cc1)N CHEBI:43405 [2,0,0,0,0,0|1,0,1]=4 34 B10R1.13 CN(C)c1ccc(cc1)N CHEBI:15783 [2,0,0,0,0,0|2,0,0]=4 35 B10R1.13 CS(=O)c1ccc(cc1)O CHEBI:38688 [2,0,0,0,0,0|2,0,0]=4 36 B10R1.13 Cc1ccc(cc1)C(=O)O CHEBI:36635 [2,0,0,0,0,0|1,0,0]=3 37 B10R1.13 Cc1ccc(cc1)C(=O)[O-] CHEBI:28856 [2,0,0,0,0,0|1,0,1]=4 38 B10R1.13 c1cc(ccc1C(=O)Cl)Cl CHEBI:60716 [2,0,0,0,0,0|2,0,0]=4 39 B10R1.13 c1cc(ccc1C(=O)O)Br CHEBI:60698 [2,0,0,0,0,0|1,0,0]=3 40 B10R1.13 c1cc(ccc1C(=O)O)Cl CHEBI:30747 [2,0,0,0,0,0|1,0,0]=3 41 B10R1.13 c1cc(ccc1C(=O)O)F CHEBI:20364 [2,0,0,0,0,0|1,0,0]=3 42 B10R1.13 c1cc(ccc1C(=O)O)N CHEBI:30753 [2,0,0,0,0,0|0,0,0]=2 43 B10R1.13 c1cc(ccc1C(=O)O)O CHEBI:30763 [2,0,0,0,0,0|1,0,0]=3 44 B10R1.13 c1cc(ccc1C(=O)O)[Hg] CHEBI:28886 [2,0,0,0,0,0|1,0,0]=3 45 B10R1.13 c1cc(ccc1C(=O)[O-])Cl CHEBI:17861 [2,0,0,0,0,0|1,0,1]=4 46 B10R1.13 c1cc(ccc1C(=O)[O-])F CHEBI:27893 [2,0,0,0,0,0|1,0,1]=4 47 B10R1.13 c1cc(ccc1C(=O)[O-])N CHEBI:17836 [2,0,0,0,0,0|0,0,1]=3 48 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:113449 [2,0,0,0,0,0|1,0,1]=4 49 B10R1.13 c1cc(ccc1C(=O)[O-])O CHEBI:17879 [2,0,0,0,0,0|1,0,1]=4 50 B10R1.13 c1cc(ccc1C(=O)[O-])[Hg] CHEBI:20435 [2,0,0,0,0,0|1,0,1]=4 51 B10R1.13 c1cc(ccc1N)[As](O)O CHEBI:50022 [2,0,0,0,0,0|1,0,1]=4 52 B10R1.13 c1cc(ccc1N)[N+](=O)[O-] CHEBI:17064 [2,0,0,0,0,0|1,0,1]=4 53 B10R1.13 c1cc(ncc1C(=O)N)N CHEBI:74514 [2,0,0,0,0,0|2,0,0]=4 54 B10R1.13 c1cc(ncc1C(=O)O)N CHEBI:68583 [2,0,0,0,0,0|1,0,0]=3 55 B10R1.13 c1cc(ncc1C(=O)O)O CHEBI:16168 [2,0,0,0,0,0|2,0,0]=4 56 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:131331 [1,1,0,0,0,0|0,0,0]=2 57 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:81494 [1,1,0,0,0,0|0,0,0]=2 58 B12R1.17 CCOC(=O)c1cccc(c1)[NH3+] CHEBI:131337 [1,1,0,0,0,0|0,0,0]=2 59 B12R1.30 CCCCC(=O)c1ccccc1 CHEBI:36812 [1,1,0,0,0,0|1,0,0]=3 60 B12R1.30 CCCNC(=O)c1ccccc1 CHEBI:84270 [1,1,0,0,0,0|1,0,0]=3 61 B12R1.34 CN(C(=O)c1ccccc1)OC CHEBI:59742 [1,1,0,0,0,0|2,0,0]=4 62 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [1,1,0,0,0,0|2,0,0]=4 63 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [1,1,0,0,0,0|0,0,1]=3 64 B12R1.308 c1ccc(c(c1)C(=O)CCN)N CHEBI:73472 [1,1,0,0,0,0|2,0,0]=4 65 B12R1.5 COc1ccc(cc1)C(=O)OC CHEBI:86903 [1,1,0,0,0,0|1,0,0]=3 66 B12R1.367 COC(=O)c1ccc(c(c1)O)O CHEBI:132366 [1,1,0,0,0,0|1,0,0]=3 67 B12R1.367 c1cc(c(cc1C(=O)CCl)O)O CHEBI:51844 [1,1,0,0,0,0|2,0,0]=4 68 B14R1.19 CCCCOC(=O)c1ccc(cc1)N CHEBI:3231 [0,2,0,0,0,0|0,0,0]=2 69 B14R1.19 CCCCOC(=O)c1ccc(cc1)[NH3+] CHEBI:86302 [0,2,0,0,0,0|0,0,1]=3 70 B14R1.678 c1cc(ccc1C(=O)NCC(=O)O)N CHEBI:104011 [0,2,0,0,0,0|1,0,1]=4 71 B14R1.678 c1cc(ccc1C(=O)NCC(=O)[O-])N CHEBI:31204 [0,2,0,0,0,0|1,0,1]=4 72 B14R1.678 c1cc(ccc1C(=O)NCC(=O)[O-])N CHEBI:64703 [0,2,0,0,0,0|1,0,1]=4 73 B14R1.610 CCOC(=O)c1ccc(cc1)N(C)C CHEBI:52073 [0,2,0,0,0,0|0,0,0]=2 74 B14R1.6821 CCOC(=O)c1cc(c(c(c1)O)O)O CHEBI:87247 [0,2,0,0,0,0|1,0,0]=3 75 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [1,0,0,1,0,0|0,0,0]=2 76 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [1,0,0,1,0,0|0,0,2]=4 77 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [1,0,0,1,0,0|1,0,1]=4 78 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [1,0,0,1,0,0|2,0,0]=4 79 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [1,0,0,1,0,0|1,0,0]=3 80 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [1,0,0,0,0,1|1,0,0]=3