0 B12R1.32 CCNC(=O)Cc1ccccc1 CHEBI:4737 [0,0,0,0,0,0|1,0,0]=1 1 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,0,0,0,0,0|1,0,2]=4 2 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:35340 [1,0,0,0,0,0|2,0,1]=4 3 B11R1.40 C[C@@H](Cc1ccccc1)NC CHEBI:6809 [1,0,0,0,0,0|2,0,1]=4 4 B11R1.40 C[C@@H](Cc1ccccc1)[NH2+]C CHEBI:132297 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.40 c1ccc(cc1)C\C(=N\O)\S CHEBI:17520 [1,0,0,0,0,0|2,1,0]=4 6 B11R1.40 c1ccc(cc1)C\C(=N\O)\[S-] CHEBI:58176 [1,0,0,0,0,0|2,1,0]=4 7 B13R1.44 c1ccc(cc1)CC(=O)NCC=O CHEBI:60542 [0,1,0,0,0,0|1,0,1]=3 8 B13R1.47 CCOC(=O)C(=O)c1ccccc1 CHEBI:84260 [0,1,0,0,0,0|0,0,1]=2 9 B13R1.47 CCOC(=O)C(c1ccccc1)O CHEBI:38750 [0,1,0,0,0,0|0,0,0]=1 10 B13R1.47 CCOC(=O)[C@@H](c1ccccc1)O CHEBI:78406 [0,1,0,0,0,0|0,0,0]=1 11 B13R1.47 CCOC(=O)[C@H](c1ccccc1)O CHEBI:78405 [0,1,0,0,0,0|0,0,0]=1 12 B13R2.64 c1ccc(cc1)CC2=NCCN2 CHEBI:28502 [0,0,0,1,0,0|2,0,0]=3 13 B13R2.135 c1ccc2c(c1)CC(=O)C2C=O CHEBI:28779 [0,0,0,1,0,0|2,0,1]=4 14 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [0,0,0,1,0,0|2,0,1]=4 15 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [0,0,0,0,1,0|0,0,2]=3 16 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [0,0,0,0,1,0|2,0,0]=3 17 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [0,0,0,0,1,0|2,0,1]=4 18 B13R1.42 c1ccc(cc1)CCC(=O)CCO CHEBI:66037 [0,0,0,0,0,1|2,0,0]=3 19 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|0,0,1]=3 20 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [2,0,0,0,0,0|2,0,0]=4 21 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [2,0,0,0,0,0|2,0,0]=4 22 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [2,0,0,0,0,0|2,0,0]=4 23 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [2,0,0,0,0,0|1,0,1]=4 24 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [2,0,0,0,0,0|1,0,1]=4 25 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [2,0,0,0,0,0|1,0,1]=4 26 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [2,0,0,0,0,0|2,0,0]=4 27 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [2,0,0,0,0,0|0,0,0]=2 28 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [2,0,0,0,0,0|1,0,0]=3 29 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [2,0,0,0,0,0|1,0,0]=3 30 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [2,0,0,0,0,0|1,0,1]=4 31 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [2,0,0,0,0,0|1,0,1]=4 32 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [2,0,0,0,0,0|1,0,1]=4 33 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [2,0,0,0,0,0|1,0,1]=4 34 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [2,0,0,0,0,0|1,0,1]=4 35 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [2,0,0,0,0,0|1,0,1]=4 36 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [2,0,0,0,0,0|2,0,0]=4 37 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [2,0,0,0,0,0|1,0,0]=3 38 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [2,0,0,0,0,0|1,0,0]=3 39 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [2,0,0,0,0,0|0,0,0]=2 40 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [2,0,0,0,0,0|0,0,1]=3 41 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [2,0,0,0,0,0|1,0,0]=3 42 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [2,0,0,0,0,0|2,0,0]=4 43 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [1,1,0,0,0,0|0,0,2]=4 44 B12R1.34 CC(=NC)[C@@H](c1ccccc1)O CHEBI:16825 [1,1,0,0,0,0|2,0,0]=4 45 B12R1.34 COC(=O)C(=O)c1ccccc1 CHEBI:84256 [1,1,0,0,0,0|0,0,1]=3 46 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [1,1,0,0,0,0|1,0,1]=4 47 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [1,1,0,0,0,0|1,0,1]=4 48 B12R1.49 COC(=O)Cc1ccc(cc1)O CHEBI:68078 [1,1,0,0,0,0|0,0,0]=2 49 B12R1.50 CCC(=O)Oc1cccc(c1)O CHEBI:65228 [1,1,0,0,0,0|1,0,0]=3 50 B12R1.50 Cc1cccc(c1)OC(=O)NC CHEBI:38537 [1,1,0,0,0,0|2,0,0]=4 51 B12R1.16 CCOC(=O)c1ccc(cc1)N CHEBI:116735 [0,1,0,0,1,0|0,0,0]=2 52 B12R1.16 CCOC(=O)c1ccc(cc1)O CHEBI:31575 [0,1,0,0,1,0|0,0,0]=2 53 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:131331 [0,1,0,0,1,0|0,0,0]=2 54 B12R1.17 CCOC(=O)c1cccc(c1)N CHEBI:81494 [0,1,0,0,1,0|0,0,0]=2 55 B12R1.17 CCOC(=O)c1cccc(c1)[NH3+] CHEBI:131337 [0,1,0,0,1,0|0,0,0]=2 56 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,1,0|0,0,1]=3 57 B12R1.308 c1ccc(c(c1)C(=O)CCN)N CHEBI:73472 [0,1,0,0,1,0|2,0,0]=4 58 B14R1.29 CCCC(=O)NC(=O)c1ccccc1 CHEBI:51515 [0,1,0,0,0,1|1,0,1]=4 59 B14R1.60 CCOC(=O)C(Cc1ccccc1)O CHEBI:87513 [0,1,0,0,0,1|0,0,0]=2 60 B14R1.5978 CC(C)OC(=O)Nc1cccc(c1)Cl CHEBI:34630 [0,2,0,0,0,0|1,0,0]=3 61 B14R1.423 c1ccc(cc1)CC(=O)NCC(=O)O CHEBI:27480 [0,2,0,0,0,0|1,0,1]=4 62 B14R1.423 c1ccc(cc1)CC(=O)NCC(=O)[O-] CHEBI:60874 [0,2,0,0,0,0|1,0,1]=4 63 B14R1.604 CCOC(=O)C(C#N)c1ccccc1 CHEBI:51926 [0,2,0,0,0,0|0,0,0]=2 64 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [1,0,0,1,0,0|1,0,0]=3 65 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [1,0,0,1,0,0|2,0,0]=4 66 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [1,0,0,1,0,0|1,0,0]=3 67 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [0,0,0,1,1,0|1,0,1]=4 68 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [0,0,0,1,1,0|2,0,0]=4 69 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [0,0,0,1,1,0|1,0,0]=3 70 B14R2.114 CC(c1ccccc1)C2OCCO2 CHEBI:87596 [0,1,0,1,0,0|0,0,2]=4 71 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [1,0,0,0,1,0|0,0,0]=2 72 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [1,0,0,0,1,0|1,0,1]=4 73 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [1,0,0,0,1,0|1,0,1]=4 74 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [1,0,0,0,1,0|1,0,1]=4 75 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [1,0,0,0,1,0|2,0,0]=4 76 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [1,0,0,0,1,0|0,0,0]=2 77 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [1,0,0,0,1,0|1,0,1]=4 78 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [1,0,0,0,1,0|1,0,0]=3 79 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [1,0,0,0,1,0|1,0,0]=3 80 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [1,0,0,0,1,0|2,0,0]=4 81 B14R1.520 CCCC(=O)OCCc1ccccc1 CHEBI:87413 [0,0,0,0,0,2|1,0,0]=3