0 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.21 CC(=O)NCc1ccc(Cl)nc1 M28118 [0,0,0,0,0,0|3,0,0]=3 2 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 M23850 [0,0,0,0,0,0|2,0,2]=4 3 B12R1.21 CN(C)CCc1ccc(O)cc1 M18761 [0,0,0,0,0,0|2,0,0]=2 4 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 M27193 [0,0,0,0,0,0|0,0,2]=2 5 B12R1.21 N=C(N)SCc1ccc(Cl)cc1 M27780 [0,0,0,0,0,0|4,0,0]=4 6 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [0,0,0,0,0,0|1,0,0]=1 7 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 M14694 [0,0,0,0,0,0|1,0,2]=3 8 B12R1.21 O=C(O)\C=C\c1ccc(O)cc1 M19059 [0,0,0,0,0,0|1,0,2]=3 9 B11R1.1 COCCC1=CC=C(O)C=C1 M15064 [1,0,0,0,0,0|1,0,0]=2 10 B11R1.1 OCCCc1ccc(O)cc1 M17756 [1,0,0,0,0,0|0,0,2]=3 11 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [1,0,0,0,0,0|0,0,0]=1 12 B11R1.91 CC(=O)COc1ccccc1 M27826 [1,0,0,0,0,0|1,0,0]=2 13 B11R1.91 CC(=O)NCc1ccccc1 M22662 [1,0,0,0,0,0|1,0,0]=2 14 B11R1.91 CC(=O)OCc1ccccc1 M20248 [1,0,0,0,0,0|1,0,0]=2 15 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [1,0,0,0,0,0|2,0,0]=3 16 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [1,0,0,0,0,0|0,0,2]=3 17 B11R1.91 NC(=O)NCc1ccccc1 M27376 [1,0,0,0,0,0|2,0,0]=3 18 B11R1.91 NC(=O)\C=C\c1ccccc1 M26562 [1,0,0,0,0,0|1,0,2]=4 19 B11R1.91 O=C(O)CCc1ccccc1 M18665 [1,0,0,0,0,0|1,0,0]=2 20 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [1,0,0,0,0,0|1,0,2]=4 21 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [1,0,0,0,0,0|1,0,2]=4 22 B13R1.3 COc1ccc(CCC(C)=O)cc1 M22648 [0,1,0,0,0,0|0,0,0]=1 23 B13R1.3 COc1ccc(\C=C\C(=O)O)cc1 M20610 [0,1,0,0,0,0|1,0,2]=4 24 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18184 [0,1,0,0,0,0|0,0,2]=3 25 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18519 [0,1,0,0,0,0|0,0,2]=3 26 B13R1.133 NC(Cc1ccc(Cl)cc1)C(=O)O M15837 [0,1,0,0,0,0|2,0,0]=3 27 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M15242 [0,1,0,0,0,0|1,0,0]=2 28 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M23631 [0,1,0,0,0,0|1,0,0]=2 29 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(=O)O M28352 [0,1,0,0,0,0|2,0,0]=3 30 B13R1.133 N[C@@H](Cc1ccc(O)cc1)C(=O)O M29133 [0,1,0,0,0,0|1,0,0]=2 31 B13R1.133 N[C@H](CC1=CC=C(F)C=C1)C(=O)O M23404 [0,1,0,0,0,0|2,0,0]=3 32 B13R1.133 N[C@H](Cc1ccc(O)cc1)C(=O)O M22478 [0,1,0,0,0,0|1,0,0]=2 33 B13R1.133 O=C(O)C(=O)Cc1ccc(O)cc1 M19693 [0,1,0,0,0,0|1,0,1]=3 34 B13R1.133 O=C(O)C(O)Cc1ccc(O)cc1 M29624 [0,1,0,0,0,0|1,0,0]=2 35 B13R1.133 O=C(O)[C@@H](O)Cc1ccc(O)cc1 M28240 [0,1,0,0,0,0|1,0,0]=2 36 B13R1.164 O=C(O)CCc1ccc(O)cc1O M18814 [0,1,0,0,0,0|1,0,0]=2 37 B13R1.164 O=C(O)COC1=C(Cl)C=C(Cl)C=C1 M24998 [0,1,0,0,0,0|3,0,0]=4 38 B13R1.511 CC(=O)\C=C\c1ccc(O)c(O)c1 M20437 [0,1,0,0,0,0|0,0,2]=3 39 B13R1.511 O=C(O)CCC1=CC(O)=C(O)C=C1 M10317 [0,1,0,0,0,0|1,0,0]=2 40 B13R1.511 O=C(O)\C=C\c1ccc(O)c(O)c1 M18430 [0,1,0,0,0,0|1,0,2]=4 41 B13R1.512 C[N+](C)(C)CCC1=CC=C(O)C=C1 M29452 [0,1,0,0,0,0|2,0,0]=3 42 B13R2.155 O=C1C=CC2=C(C=C(O)C=C2)O1 M16673 [0,0,0,1,0,0|1,0,2]=4 43 B13R2.155 O=C1CCc2ccc(O)cc2N1 M20560 [0,0,0,1,0,0|1,0,0]=2 44 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 M10198 [0,0,0,0,1,0|1,0,0]=2 45 B11R1.20 CC(=O)Oc1ccc(O)cc1 M22549 [0,0,0,0,1,0|1,0,0]=2 46 B11R1.20 NC(=O)NC1=CC=C(Cl)C=C1 M22869 [0,0,0,0,1,0|3,0,0]=4 47 B11R1.20 O=C(O)Cc1ccc(O)cc1 M18084 [0,0,0,0,1,0|1,0,0]=2 48 B11R1.20 [C@H](C)(N)Cc1ccc(O)cc1 M22223 [0,0,0,0,1,0|1,0,1]=3 49 B13R1.513 CC(=O)NCCc1ccc(O)cc1 M28125 [0,0,0,0,0,1|0,0,0]=1 50 B13R1.513 CC(C)CCOc1ccc(N)cc1 M27865 [0,0,0,0,0,1|2,0,1]=4 51 B10R1.1 CCOC1=CC=C(N)C=C1 M19496 [2,0,0,0,0,0|2,0,0]=4 52 B10R1.1 N#CCc1ccc(O)cc1 M22659 [2,0,0,0,0,0|1,0,1]=4 53 B10R1.1 NCCC1=CC=C(O)C=C1 M13750 [2,0,0,0,0,0|1,0,0]=3 54 B10R1.1 NCCc1ccc(O)cc1 M18703 [2,0,0,0,0,0|1,0,0]=3 55 B10R1.1 NCCc1ccc(O)cc1 M21102 [2,0,0,0,0,0|1,0,0]=3 56 B10R1.1 OCCc1ccc(O)cc1 M18667 [2,0,0,0,0,0|0,0,1]=3 57 B10R1.17 CCOCc1ccccc1 M28093 [2,0,0,0,0,0|1,0,1]=4 58 B10R1.17 CNCCC1=CC=CC=N1 M14976 [2,0,0,0,0,0|2,0,0]=4 59 B10R1.17 CNCCC1=CC=CC=N1 M15030 [2,0,0,0,0,0|2,0,0]=4 60 B10R1.17 CNCCc1ccccn1 M18815 [2,0,0,0,0,0|2,0,0]=4 61 B10R1.17 NNCCC1=CC=CC=C1 M28748 [2,0,0,0,0,0|2,0,0]=4 62 B10R1.17 NNCCc1ccccc1 M22671 [2,0,0,0,0,0|2,0,0]=4 63 B10R1.17 NNCCc1ccccc1 M28381 [2,0,0,0,0,0|2,0,0]=4 64 B10R1.17 O=C\C=C\C1=CC=CC=C1 M17778 [2,0,0,0,0,0|0,0,2]=4 65 B10R1.17 O=C\C=C\C1=CC=CC=C1 M18016 [2,0,0,0,0,0|0,0,2]=4 66 B10R1.17 OCCCC1=CC=CC=C1 M19330 [2,0,0,0,0,0|0,0,2]=4 67 B12R1.1 CCCCOC1=CC=C(O)C=C1 M10898 [1,1,0,0,0,0|0,0,1]=3 68 B12R1.16 CNCC(O)C1=CC=C(O)C=C1 M16729 [1,1,0,0,0,0|1,0,0]=3 69 B12R1.16 CNCC(O)c1ccc(O)cc1 M18871 [1,1,0,0,0,0|1,0,0]=3 70 B12R1.69 CCCCc1ccc(O)cc1O M20556 [1,1,0,0,0,0|0,0,1]=3 71 B12R1.27 COC(=O)CCc1ccccc1 M28729 [1,1,0,0,0,0|0,0,0]=2 72 B12R1.27 COC(=O)\C=C\c1ccccc1 M20228 [1,1,0,0,0,0|0,0,2]=4 73 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [1,1,0,0,0,0|1,0,0]=3 74 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [1,1,0,0,0,0|1,0,0]=3 75 B12R1.43 O=C(O)C(=O)Cc1ccccc1 M20034 [1,1,0,0,0,0|1,0,1]=4 76 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [1,1,0,0,0,0|1,0,0]=3 77 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [1,1,0,0,0,0|1,0,0]=3 78 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [1,1,0,0,0,0|1,0,0]=3 79 B12R1.43 O=C([O-])C(=O)Cc1ccccc1 M19939 [1,1,0,0,0,0|1,0,1]=4 80 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [1,1,0,0,0,0|1,0,0]=3 81 B12R1.107 CC(=O)CC(=O)c1ccccc1 M27253 [1,1,0,0,0,0|0,0,1]=3 82 B12R1.107 CC(CC(=O)O)c1ccccc1 M27054 [1,1,0,0,0,0|1,0,0]=3 83 B12R1.125 O=C(O)CCc1ccccc1O M19688 [1,1,0,0,0,0|1,0,0]=3 84 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [1,1,0,0,0,0|1,0,0]=3 85 B12R1.4 COc1ccc(CC(=O)O)cc1 M20229 [0,1,0,0,1,0|1,0,0]=3 86 B12R1.19 O=C(O)Cc1ccc(O)c(O)c1 M19538 [0,1,0,0,1,0|1,0,0]=3 87 B12R1.20 N[C@H](C(=O)O)c1ccc(F)cc1 M27369 [0,1,0,0,1,0|2,0,0]=4 88 B12R1.20 N[C@H](C(=O)O)c1ccc(O)cc1 M19593 [0,1,0,0,1,0|1,0,0]=3 89 B12R1.20 O=C(O)C(O)c1ccc(O)cc1 M20044 [0,1,0,0,1,0|1,0,0]=3 90 B14R1.687 CC(=O)OCCc1ccc(O)c(O)c1 M21538 [0,1,0,0,0,1|0,0,0]=2 91 B14R1.698 CC(=O)CC(=O)Nc1ccc(Cl)cc1 M27277 [0,1,0,0,0,1|1,0,1]=4 92 B14R1.3 C#CC1=CC=C(C[C@H](N)C(=O)O)C=C1 M26028 [0,2,0,0,0,0|2,0,0]=4 93 B14R1.3 COc1ccc(OC(C)C(=O)[O-])cc1 M28055 [0,2,0,0,0,0|2,0,0]=4 94 B14R1.134 COC(=O)[C@@H](N)Cc1ccc(Cl)cc1 M28343 [0,2,0,0,0,0|1,0,0]=3 95 B14R1.502 CCOC(=O)\C=C\c1ccc(O)cc1 M24744 [0,2,0,0,0,0|0,0,2]=4 96 B14R1.833 COC(=O)\C=C\C1=CC=C(O)C(O)=C1 M24344 [0,2,0,0,0,0|0,0,2]=4 97 B14R1.1019 NCC(CC(=O)O)C1=CC=C(Cl)C=C1 M10468 [0,2,0,0,0,0|2,0,0]=4 98 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 99 B14R1.1019 NC[C@H](CC(=O)O)c1ccc(Cl)cc1 M15416 [0,2,0,0,0,0|2,0,0]=4 100 B14R1.1019 [C@@H](CN)(CC(=O)O)c1ccc(Cl)cc1 M22263 [0,2,0,0,0,0|2,0,0]=4 101 B14R1.686 NC(CC1=CC=C(O)C(O)=C1)C(=O)O M24651 [0,2,0,0,0,0|1,0,0]=3 102 B14R1.686 N[C@@H](CC1=CC(O)=C(O)C=C1)C(=O)O M15230 [0,2,0,0,0,0|1,0,0]=3 103 B14R1.686 N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O M20026 [0,2,0,0,0,0|1,0,0]=3 104 B14R1.686 N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O M20288 [0,2,0,0,0,0|1,0,0]=3 105 B14R1.686 O=C(O)[C@H](O)Cc1ccc(O)c(O)c1 M19093 [0,2,0,0,0,0|1,0,0]=3 106 B14R1.686 O=C([O-])C(O)Cc1ccc(O)c(O)c1 M18987 [0,2,0,0,0,0|1,0,0]=3 107 B14R1.7626 CC(N)(Cc1ccc(O)cc1)C(=O)O M27312 [0,2,0,0,0,0|1,0,0]=3 108 B14R1.7626 C[C@](N)(CC1=CC=C(O)C=C1)C(=O)O M24683 [0,2,0,0,0,0|1,0,0]=3 109 B14R1.42 COC1=C(O)C=CC(CCC(=O)O)=C1 M10473 [0,2,0,0,0,0|1,0,0]=3 110 B14R1.42 COc1cc(CCC(C)=O)ccc1O M17890 [0,2,0,0,0,0|0,0,0]=2 111 B14R1.684 C[N+](C)(C)CCC1=CC(O)=C(O)C=C1 M29453 [0,2,0,0,0,0|2,0,0]=4 112 B12R2.606 O=C1Cc2cc(O)ccc2N1 M28142 [0,0,0,1,1,0|1,0,0]=3 113 B12R2.606 O=C1OC2=C(C=CC(O)=C2)S1 M14670 [0,0,0,1,1,0|2,0,0]=4 114 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [1,0,0,0,1,0|1,0,0]=3 115 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [1,0,0,0,1,0|1,0,0]=3 116 B10R1.18 CC(=S)Nc1ccccc1 M27241 [1,0,0,0,1,0|1,1,0]=4 117 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [1,0,0,0,1,0|2,0,0]=4 118 B10R1.18 O=C(O)Cc1ccccc1 M19689 [1,0,0,0,1,0|1,0,0]=3 119 B10R1.66 CC(=O)OCc1ccco1 M21359 [1,0,0,0,1,0|2,0,0]=4 120 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [0,0,0,0,2,0|1,0,0]=3 121 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [0,0,0,0,2,0|0,0,0]=2 122 B10R1.13 CC(C)C1=CC=C(O)C=C1 M19495 [0,0,0,0,2,0|1,0,1]=4 123 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [0,0,0,0,2,0|2,0,0]=4 124 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [0,0,0,0,2,0|2,0,0]=4 125 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [0,0,0,0,2,0|1,0,0]=3 126 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [0,0,0,0,2,0|2,0,0]=4 127 B10R1.13 O=[N+]([O-])c1ccc(O)cc1 M20047 [0,0,0,0,2,0|2,0,0]=4 128 B12R1.252 O=C(O)CCCc1ccccc1 M20554 [1,0,0,0,0,1|1,0,0]=3 129 B12R1.252 O=C([O-])CCCC1=CC=CC=C1 M12616 [1,0,0,0,0,1|1,0,0]=3