0 B12R1.27 COC(=O)CCc1ccccc1 M28729 [0,0,0,0,0,0|0,0,2]=2 1 B12R1.27 COC(=O)\C=C\c1ccccc1 M20228 [0,0,0,0,0,0|0,0,0]=0 2 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [1,0,0,0,0,0|0,0,2]=3 3 B11R1.91 CC(=O)COc1ccccc1 M27826 [1,0,0,0,0,0|1,0,1]=3 4 B11R1.91 CC(=O)NCc1ccccc1 M22662 [1,0,0,0,0,0|1,0,1]=3 5 B11R1.91 CC(=O)OCc1ccccc1 M20248 [1,0,0,0,0,0|1,0,1]=3 6 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [1,0,0,0,0,0|2,0,0]=3 7 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [1,0,0,0,0,0|0,0,0]=1 8 B11R1.91 NC(=O)NCc1ccccc1 M27376 [1,0,0,0,0,0|2,0,1]=4 9 B11R1.91 NC(=O)\C=C\c1ccccc1 M26562 [1,0,0,0,0,0|1,0,0]=2 10 B11R1.91 O=C(O)CCc1ccccc1 M18665 [1,0,0,0,0,0|0,0,2]=3 11 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [1,0,0,0,0,0|0,0,0]=1 12 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [1,0,0,0,0,0|0,0,0]=1 13 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18184 [0,1,0,0,0,0|0,0,0]=1 14 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18519 [0,1,0,0,0,0|0,0,0]=1 15 B13R1.42 CCOC(=O)\C=C\c1ccccc1 M29141 [0,1,0,0,0,0|0,0,0]=1 16 B13R1.42 O=C(CCCl)NCC1=CC=CC=C1 M14688 [0,1,0,0,0,0|2,0,1]=4 17 B13R2.57 COC1=CC2=CC=CC=C2C=C1 M16659 [0,0,0,1,0,0|1,0,0]=2 18 B11R1.40 C=CC(=O)Nc1ccccc1 M23998 [0,0,0,0,1,0|2,0,1]=4 19 B10R1.17 O=C\C=C\C1=CC=CC=C1 M17778 [2,0,0,0,0,0|0,0,0]=2 20 B10R1.17 O=C\C=C\C1=CC=CC=C1 M18016 [2,0,0,0,0,0|0,0,0]=2 21 B10R1.17 OC\C=C\C1=CC=CC=C1 M17777 [2,0,0,0,0,0|0,0,1]=3 22 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [1,1,0,0,0,0|0,0,2]=4 23 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 M23850 [1,1,0,0,0,0|0,0,0]=2 24 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [1,1,0,0,0,0|0,0,2]=4 25 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 M14694 [1,1,0,0,0,0|0,0,0]=2 26 B12R1.21 O=C(O)\C=C\c1ccc(O)cc1 M19059 [1,1,0,0,0,0|0,0,0]=2 27 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [1,1,0,0,0,0|0,0,2]=4 28 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [1,1,0,0,0,0|0,0,2]=4 29 B12R1.43 O=C(O)C(=O)Cc1ccccc1 M20034 [1,1,0,0,0,0|0,0,1]=3 30 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [1,1,0,0,0,0|0,0,2]=4 31 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [1,1,0,0,0,0|0,0,2]=4 32 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [1,1,0,0,0,0|0,0,2]=4 33 B12R1.43 O=C([O-])C(=O)Cc1ccccc1 M19939 [1,1,0,0,0,0|0,0,2]=4 34 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [1,1,0,0,0,0|0,0,2]=4 35 B12R1.107 CC(=O)CC(=O)c1ccccc1 M27253 [1,1,0,0,0,0|0,0,1]=3 36 B12R1.107 CC(CC(=O)O)c1ccccc1 M27054 [1,1,0,0,0,0|0,0,2]=4 37 B12R1.125 O=C(O)CCc1ccccc1O M19688 [1,1,0,0,0,0|0,0,2]=4 38 B12R1.125 O=C(O)\C=C\c1ccccc1O M21301 [1,1,0,0,0,0|0,0,0]=2 39 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [1,1,0,0,0,0|0,0,2]=4 40 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 M24580 [1,1,0,0,0,0|0,0,0]=2 41 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 M20834 [1,1,0,0,0,0|0,0,0]=2 42 B12R1.49 CCC(=O)NC1=CC=C(O)C=C1 M23761 [0,1,0,0,1,0|2,0,0]=4 43 B14R1.163 COC(=O)CNC(=O)c1ccccc1 M29495 [0,1,0,0,0,1|0,0,1]=3 44 B14R1.134 COC(=O)[C@@H](N)Cc1ccc(Cl)cc1 M28343 [0,2,0,0,0,0|0,0,2]=4 45 B14R1.502 CCOC(=O)\C=C\c1ccc(O)cc1 M24744 [0,2,0,0,0,0|0,0,0]=2 46 B14R1.833 COC(=O)\C=C\C1=CC=C(O)C(O)=C1 M24344 [0,2,0,0,0,0|0,0,0]=2 47 B14R1.32 CCNC(=O)\C=C\C1=CC=CC(Br)=C1 M15146 [0,2,0,0,0,0|1,0,0]=3 48 B14R1.820 COC(=O)\C=C\c1cc(O)ccc1O M27654 [0,2,0,0,0,0|0,0,0]=2 49 B14R1.156 O=C(NCC1=CC=CC=C1)OCCO M22234 [0,2,0,0,0,0|1,0,1]=4 50 B12R1.77 CNc1ccccc1C(=O)OC M24853 [0,0,1,1,0,0|1,0,1]=4 51 B12R2.1081 FC1=CC=CC2=CC=CC=C12 M14046 [1,0,0,1,0,0|2,0,0]=4 52 B12R2.1081 Oc1cccc2ccccc12 M26015 [1,0,0,1,0,0|2,0,0]=4 53 B12R2.24 O=C1C=CC2=CC=CC=C2O1 M16582 [1,0,0,1,0,0|0,0,0]=2 54 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [1,0,0,1,0,0|0,0,2]=4 55 B12R2.24 O=C1CCC2=CC=CC=C2O1 M17874 [1,0,0,1,0,0|0,0,2]=4 56 B12R2.24 OC1=CC=C2C=CC=CC2=C1 M11424 [1,0,0,1,0,0|1,0,0]=3 57 B12R2.24 Oc1cnc2ccccc2n1 M28967 [1,0,0,1,0,0|2,0,0]=4 58 B12R2.18 CC1C(=O)NC2=CC=CC=C21 M12096 [0,0,0,1,1,0|2,0,0]=4 59 B14R2.7724 CN1C(=O)OC(=O)C2=C1C=CC=C2 M23239 [0,1,0,1,0,0|2,0,0]=4 60 B14R2.134 COc1ccc2ccc(=O)oc2c1 M18747 [0,1,0,1,0,0|2,0,0]=4 61 B14R2.2332 COC1=CC2=C(C=C1)C=C(Br)C=C2 M14761 [0,1,0,1,0,0|1,0,0]=3 62 B14R2.29369 O=C1C=CC2=C(C=CC(Br)=C2)C1=O M24710 [0,1,0,1,0,0|2,0,0]=4 63 B14R2.781 CC(=O)c1ccc2ccccc2c1 M27296 [0,1,0,1,0,0|2,0,0]=4 64 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [1,0,0,0,1,0|1,0,0]=3 65 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [1,0,0,0,1,0|1,0,0]=3 66 B10R1.18 CC(=S)Nc1ccccc1 M27241 [1,0,0,0,1,0|1,1,0]=4 67 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [1,0,0,0,1,0|1,0,1]=4 68 B10R1.18 O=C(O)Cc1ccccc1 M19689 [1,0,0,0,1,0|0,0,1]=3 69 B10R1.15 CNC(=O)c1ccccc1 M26316 [0,0,0,0,2,0|1,0,0]=3 70 B10R1.15 CNC(=O)c1cccnc1 M20018 [0,0,0,0,2,0|2,0,0]=4 71 B10R1.15 COC(=O)c1ccccn1 M27521 [0,0,0,0,2,0|1,0,0]=3 72 B10R1.15 COC(=O)c1cccnc1 M20301 [0,0,0,0,2,0|1,0,0]=3 73 B10R1.15 O=CC(=O)c1ccccc1 M28183 [0,0,0,0,2,0|2,0,0]=4