0 B12R1.107 CC(=O)CC(=O)c1ccccc1 M27253 [0,0,0,0,0,0|2,0,1]=3 1 B12R1.107 CC(CC(=O)O)c1ccccc1 M27054 [0,0,0,0,0,0|2,0,0]=2 2 B11R1.16 C[C@@H](N=C=S)c1ccccc1 M27150 [1,0,0,0,0,0|1,1,1]=4 3 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [1,0,0,0,0,0|1,0,0]=2 4 B11R1.91 CC(=O)COc1ccccc1 M27826 [1,0,0,0,0,0|2,0,0]=3 5 B11R1.91 CC(=O)NCc1ccccc1 M22662 [1,0,0,0,0,0|1,0,0]=2 6 B11R1.91 CC(=O)OCc1ccccc1 M20248 [1,0,0,0,0,0|0,0,0]=1 7 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [1,0,0,0,0,0|1,0,0]=2 8 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [1,0,0,0,0,0|1,0,1]=3 9 B11R1.91 NC(=O)NCc1ccccc1 M27376 [1,0,0,0,0,0|2,0,0]=3 10 B11R1.91 NC(=O)\C=C\c1ccccc1 M26562 [1,0,0,0,0,0|2,0,1]=4 11 B11R1.91 O=C(O)CCc1ccccc1 M18665 [1,0,0,0,0,0|2,0,0]=3 12 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [1,0,0,0,0,0|2,0,1]=4 13 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [1,0,0,0,0,0|2,0,1]=4 14 B13R1.152 N[C@@H](c1ccccc1)[C@@H](O)C(=O)O M20322 [0,1,0,0,0,0|3,0,0]=4 15 B13R1.713 NCC(CC(=O)O)C1=CC=CC=C1 M10316 [0,1,0,0,0,0|2,0,0]=3 16 B13R1.713 [C@H](CN)(CC(=O)O)c1ccccc1 M22204 [0,1,0,0,0,0|2,0,0]=3 17 B13R2.10 OC1=NN(c2ccccc2)CC1 M27571 [0,0,0,1,0,0|2,0,1]=4 18 B11R1.36 C=C(C(=O)O)C1=CC=CC=C1 M14651 [0,0,0,0,1,0|1,0,2]=4 19 B11R1.36 CC(=O)C(=O)c1ccccc1 M20856 [0,0,0,0,1,0|1,0,1]=3 20 B11R1.36 NC(C(=O)O)c1ccccc1 M26535 [0,0,0,0,1,0|2,0,0]=3 21 B11R1.36 O=C(O)C(=O)c1ccccc1 M21366 [0,0,0,0,1,0|2,0,1]=4 22 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 M18892 [0,0,0,0,1,0|2,0,0]=3 23 B11R1.36 O=C(O)C(O)c1ccccc1 M19671 [0,0,0,0,1,0|2,0,0]=3 24 B10R1.15 C=CC(O)c1ccccc1 M28378 [2,0,0,0,0,0|1,0,1]=4 25 B10R1.15 O=CC(=O)c1ccccc1 M28183 [2,0,0,0,0,0|1,0,1]=4 26 B10R1.17 CCOCc1ccccc1 M28093 [2,0,0,0,0,0|0,0,1]=3 27 B10R1.17 O=C\C=C\C1=CC=CC=C1 M17778 [2,0,0,0,0,0|1,0,1]=4 28 B10R1.17 O=C\C=C\C1=CC=CC=C1 M18016 [2,0,0,0,0,0|1,0,1]=4 29 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [1,1,0,0,0,0|1,0,0]=3 30 B12R1.21 CC(=O)NCc1ccc(Cl)nc1 M28118 [1,1,0,0,0,0|2,0,0]=4 31 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [1,1,0,0,0,0|2,0,0]=4 32 B12R1.27 COC(=O)CCc1ccccc1 M28729 [1,1,0,0,0,0|1,0,0]=3 33 B12R1.27 COC(=O)\C=C\c1ccccc1 M20228 [1,1,0,0,0,0|1,0,1]=4 34 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [1,1,0,0,0,0|2,0,0]=4 35 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [1,1,0,0,0,0|2,0,0]=4 36 B12R1.43 O=C(O)C(=O)Cc1ccccc1 M20034 [1,1,0,0,0,0|2,0,0]=4 37 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [1,1,0,0,0,0|2,0,0]=4 38 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [1,1,0,0,0,0|2,0,0]=4 39 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [1,1,0,0,0,0|2,0,0]=4 40 B12R1.43 O=C([O-])C(=O)Cc1ccccc1 M19939 [1,1,0,0,0,0|2,0,0]=4 41 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [1,1,0,0,0,0|2,0,0]=4 42 B12R1.125 O=C(O)CCc1ccccc1O M19688 [1,1,0,0,0,0|2,0,0]=4 43 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [1,1,0,0,0,0|2,0,0]=4 44 B12R1.20 N[C@H](C(=O)O)c1ccc(F)cc1 M27369 [0,1,0,0,1,0|2,0,0]=4 45 B12R1.20 N[C@H](C(=O)O)c1ccc(O)cc1 M19593 [0,1,0,0,1,0|2,0,0]=4 46 B12R1.20 O=C(O)C(O)c1ccc(O)cc1 M20044 [0,1,0,0,1,0|2,0,0]=4 47 B12R1.225 NC(C(=O)O)c1cccc(O)c1 M27697 [0,1,0,0,1,0|2,0,0]=4 48 B12R1.225 O=C(O)C(O)c1cccc(O)c1 M20931 [0,1,0,0,1,0|2,0,0]=4 49 B12R1.225 [C@@H](N)(C(=O)O)C1=CC(O)=CC=C1 M27701 [0,1,0,0,1,0|2,0,0]=4 50 B12R1.478 CCC(C(=O)O)C1=CC=CC=C1 M16489 [0,1,0,0,1,0|1,0,0]=3 51 B14R1.160 NC(=O)OC[C@H](O)C1=CC=CC=C1Cl M23882 [0,1,0,0,0,1|2,0,0]=4 52 B14R1.1019 NCC(CC(=O)O)C1=CC=C(Cl)C=C1 M10468 [0,2,0,0,0,0|2,0,0]=4 53 B14R1.1019 NC[C@H](CC(=O)O)C1=CC=C(Cl)C=C1 M15651 [0,2,0,0,0,0|2,0,0]=4 54 B14R1.1019 NC[C@H](CC(=O)O)c1ccc(Cl)cc1 M15416 [0,2,0,0,0,0|2,0,0]=4 55 B14R1.1019 [C@@H](CN)(CC(=O)O)c1ccc(Cl)cc1 M22263 [0,2,0,0,0,0|2,0,0]=4 56 B14R1.3642 CCC(O)(CC(N)=O)c1ccccc1 M28458 [0,2,0,0,0,0|2,0,0]=4 57 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [1,0,0,1,0,0|1,0,0]=3 58 B12R2.24 O=C1CCC2=CC=CC=C2O1 M17874 [1,0,0,1,0,0|2,0,0]=4 59 B12R2.18 CC1C(=O)NC2=CC=CC=C21 M12096 [0,0,0,1,1,0|1,0,0]=3 60 B14R2.738 CC1CC(=O)Nc2ccccc2S1 M28385 [0,0,0,1,0,1|2,0,0]=4 61 B14R2.7724 CN1C(=O)OC(=O)C2=C1C=CC=C2 M23239 [0,1,0,1,0,0|1,0,1]=4 62 B14R2.4514 CN1C(=O)CC[C@H]1C2=CC=CN=C2 M14630 [0,1,0,1,0,0|2,0,0]=4 63 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [1,0,0,0,1,0|1,0,0]=3 64 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [1,0,0,0,1,0|0,0,0]=2 65 B10R1.18 CC(=S)Nc1ccccc1 M27241 [1,0,0,0,1,0|1,1,0]=4 66 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [1,0,0,0,1,0|2,0,0]=4 67 B10R1.18 O=C(O)Cc1ccccc1 M19689 [1,0,0,0,1,0|1,0,0]=3 68 B10R1.66 CC(=O)OCc1ccco1 M21359 [1,0,0,0,1,0|1,0,0]=3 69 B12R1.252 O=C(O)CCCc1ccccc1 M20554 [1,0,0,0,0,1|2,0,0]=4 70 B12R1.252 O=C([O-])CCCC1=CC=CC=C1 M12616 [1,0,0,0,0,1|2,0,0]=4 71 B14R1.423 NC(=O)OC[C@H](N)CC1=CC=CC=C1 M12688 [0,0,0,0,0,2|2,0,0]=4