0 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [0,0,0,0,0,0|1,0,0]=1 1 B11R1.91 CC(=O)COc1ccccc1 M27826 [0,0,0,0,0,0|2,0,0]=2 2 B11R1.91 CC(=O)NCc1ccccc1 M22662 [0,0,0,0,0,0|1,0,0]=1 3 B11R1.91 CC(=O)OCc1ccccc1 M20248 [0,0,0,0,0,0|0,0,0]=0 4 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [0,0,0,0,0,0|1,0,0]=1 5 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [0,0,0,0,0,0|1,0,1]=2 6 B11R1.91 NC(=O)NCc1ccccc1 M27376 [0,0,0,0,0,0|2,0,0]=2 7 B11R1.91 NC(=O)\C=C\c1ccccc1 M26562 [0,0,0,0,0,0|2,0,1]=3 8 B11R1.91 O=C(O)CCc1ccccc1 M18665 [0,0,0,0,0,0|2,0,0]=2 9 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [0,0,0,0,0,0|2,0,1]=3 10 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [0,0,0,0,0,0|2,0,1]=3 11 B10R1.17 CCOCc1ccccc1 M28093 [1,0,0,0,0,0|0,0,1]=2 12 B10R1.17 CNCCC1=CC=CC=N1 M14976 [1,0,0,0,0,0|3,0,0]=4 13 B10R1.17 CNCCC1=CC=CC=N1 M15030 [1,0,0,0,0,0|3,0,0]=4 14 B10R1.17 CNCCc1ccccn1 M18815 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.17 NNCCC1=CC=CC=C1 M28748 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.17 NNCCc1ccccc1 M22671 [1,0,0,0,0,0|3,0,0]=4 17 B10R1.17 NNCCc1ccccc1 M28381 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.17 O=C\C=C\C1=CC=CC=C1 M17778 [1,0,0,0,0,0|1,0,1]=3 19 B10R1.17 O=C\C=C\C1=CC=CC=C1 M18016 [1,0,0,0,0,0|1,0,1]=3 20 B10R1.17 OCCCC1=CC=CC=C1 M19330 [1,0,0,0,0,0|1,0,2]=4 21 B10R1.17 S=C=NCC1=CC=CC=C1 M15355 [1,0,0,0,0,0|1,1,1]=4 22 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [0,1,0,0,0,0|1,0,0]=2 23 B12R1.21 CC(=O)NCc1ccc(Cl)nc1 M28118 [0,1,0,0,0,0|2,0,0]=3 24 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 M23850 [0,1,0,0,0,0|2,0,1]=4 25 B12R1.21 CN(C)CCc1ccc(O)cc1 M18761 [0,1,0,0,0,0|3,0,0]=4 26 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 M27193 [0,1,0,0,0,0|1,0,2]=4 27 B12R1.21 N=C(N)SCc1ccc(Cl)cc1 M27780 [0,1,0,0,0,0|2,1,0]=4 28 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [0,1,0,0,0,0|2,0,0]=3 29 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 M14694 [0,1,0,0,0,0|2,0,1]=4 30 B12R1.21 O=C(O)\C=C\c1ccc(O)cc1 M19059 [0,1,0,0,0,0|2,0,1]=4 31 B12R1.27 COC(=O)CCc1ccccc1 M28729 [0,1,0,0,0,0|1,0,0]=2 32 B12R1.27 COC(=O)\C=C\c1ccccc1 M20228 [0,1,0,0,0,0|1,0,1]=3 33 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [0,1,0,0,0,0|2,0,0]=3 34 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [0,1,0,0,0,0|2,0,0]=3 35 B12R1.43 O=C(O)C(=O)Cc1ccccc1 M20034 [0,1,0,0,0,0|2,0,0]=3 36 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [0,1,0,0,0,0|2,0,0]=3 37 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [0,1,0,0,0,0|2,0,0]=3 38 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [0,1,0,0,0,0|2,0,0]=3 39 B12R1.43 O=C([O-])C(=O)Cc1ccccc1 M19939 [0,1,0,0,0,0|2,0,0]=3 40 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [0,1,0,0,0,0|2,0,0]=3 41 B12R1.107 CC(=O)CC(=O)c1ccccc1 M27253 [0,1,0,0,0,0|1,0,1]=3 42 B12R1.107 CC(CC(=O)O)c1ccccc1 M27054 [0,1,0,0,0,0|2,0,0]=3 43 B12R1.125 O=C(O)CCc1ccccc1O M19688 [0,1,0,0,0,0|2,0,0]=3 44 B12R1.125 O=C(O)\C=C\c1ccccc1O M21301 [0,1,0,0,0,0|2,0,1]=4 45 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [0,1,0,0,0,0|2,0,0]=3 46 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 M24580 [0,1,0,0,0,0|2,0,1]=4 47 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 M20834 [0,1,0,0,0,0|2,0,1]=4 48 B12R2.24 O=C1C=CC2=CC=CC=C2O1 M16582 [0,0,0,1,0,0|2,0,1]=4 49 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [0,0,0,1,0,0|1,0,0]=2 50 B12R2.24 O=C1CCC2=CC=CC=C2O1 M17874 [0,0,0,1,0,0|2,0,0]=3 51 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [0,0,0,0,1,0|1,0,0]=2 52 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [0,0,0,0,1,0|0,0,0]=1 53 B10R1.18 CC(=S)Nc1ccccc1 M27241 [0,0,0,0,1,0|1,1,0]=3 54 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [0,0,0,0,1,0|2,0,0]=3 55 B10R1.18 O=C(O)Cc1ccccc1 M19689 [0,0,0,0,1,0|1,0,0]=2 56 B10R1.66 CC(=O)OCc1ccco1 M21359 [0,0,0,0,1,0|1,0,0]=2 57 B12R1.252 O=C(O)CCCc1ccccc1 M20554 [0,0,0,0,0,1|2,0,0]=3 58 B12R1.252 O=C([O-])CCCC1=CC=CC=C1 M12616 [0,0,0,0,0,1|2,0,0]=3 59 B9R1.8 CCOC1=CC=CC=C1 M23245 [2,0,0,0,0,0|0,0,1]=3 60 B9R1.8 CNCc1ccccc1 M21326 [2,0,0,0,0,0|1,0,0]=3 61 B9R1.8 NCCc1ccccc1 M18943 [2,0,0,0,0,0|1,0,1]=4 62 B9R1.8 NCCc1ccccc1 M20880 [2,0,0,0,0,0|1,0,1]=4 63 B9R1.8 O=CCC1=CC=CC=C1 M17893 [2,0,0,0,0,0|0,0,0]=2 64 B9R1.8 OCCC1=CC=CC=C1 M15237 [2,0,0,0,0,0|0,0,2]=4 65 B11R1.1 COCCC1=CC=C(O)C=C1 M15064 [1,1,0,0,0,0|2,0,0]=4 66 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 M10198 [0,1,0,0,1,0|1,0,0]=3 67 B11R1.20 CC(=O)Oc1ccc(O)cc1 M22549 [0,1,0,0,1,0|0,0,0]=2 68 B11R1.20 NC(=O)NC1=CC=C(Cl)C=C1 M22869 [0,1,0,0,1,0|2,0,0]=4 69 B11R1.20 O=C(O)Cc1ccc(O)cc1 M18084 [0,1,0,0,1,0|1,0,0]=3 70 B11R1.20 [C@H](C)(N)Cc1ccc(O)cc1 M22223 [0,1,0,0,1,0|1,0,1]=4 71 B11R1.36 C=C(C(=O)O)C1=CC=CC=C1 M14651 [0,1,0,0,1,0|1,0,1]=4 72 B11R1.36 CC(=O)C(=O)c1ccccc1 M20856 [0,1,0,0,1,0|0,0,1]=3 73 B11R1.36 NC(C(=O)O)c1ccccc1 M26535 [0,1,0,0,1,0|1,0,0]=3 74 B11R1.36 O=C(O)C(=O)c1ccccc1 M21366 [0,1,0,0,1,0|1,0,1]=4 75 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 M18892 [0,1,0,0,1,0|1,0,0]=3 76 B11R1.36 O=C(O)C(O)c1ccccc1 M19671 [0,1,0,0,1,0|1,0,0]=3 77 B11R1.86 O=C(O)Cc1ccccc1O M20039 [0,1,0,0,1,0|1,0,0]=3 78 B11R1.157 CC(=O)NC1=CC=CC(O)=C1 M15352 [0,1,0,0,1,0|1,0,0]=3 79 B11R1.157 CC(=O)OC1=CC=CC(C)=C1 M19519 [0,1,0,0,1,0|0,0,0]=2 80 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 M22104 [0,1,0,0,1,0|0,0,0]=2 81 B11R1.157 CC(N)Cc1cccc(O)c1 M28405 [0,1,0,0,1,0|1,0,1]=4 82 B11R1.157 O=C(O)Cc1cccc(O)c1 M19649 [0,1,0,0,1,0|1,0,0]=3 83 B11R1.509 O=S(=O)(F)CC1=CC=CC=C1 M14093 [0,1,0,0,1,0|2,0,0]=4 84 B11R1.509 [*][N+](C)(C)CC1=CC=CC=C1 M15995 [0,1,0,0,1,0|2,0,0]=4 85 B13R1.513 CC(=O)NCCc1ccc(O)cc1 M28125 [0,1,0,0,0,1|1,0,0]=3 86 B13R1.3 COc1ccc(CCC(C)=O)cc1 M22648 [0,2,0,0,0,0|1,0,0]=3 87 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18184 [0,2,0,0,0,0|1,0,1]=4 88 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18519 [0,2,0,0,0,0|1,0,1]=4 89 B13R1.133 NC(Cc1ccc(Cl)cc1)C(=O)O M15837 [0,2,0,0,0,0|2,0,0]=4 90 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M15242 [0,2,0,0,0,0|2,0,0]=4 91 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M23631 [0,2,0,0,0,0|2,0,0]=4 92 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(=O)O M28352 [0,2,0,0,0,0|2,0,0]=4 93 B13R1.133 N[C@@H](Cc1ccc(O)cc1)C(=O)O M29133 [0,2,0,0,0,0|2,0,0]=4 94 B13R1.133 N[C@H](CC1=CC=C(F)C=C1)C(=O)O M23404 [0,2,0,0,0,0|2,0,0]=4 95 B13R1.133 N[C@H](Cc1ccc(O)cc1)C(=O)O M22478 [0,2,0,0,0,0|2,0,0]=4 96 B13R1.133 O=C(O)C(=O)Cc1ccc(O)cc1 M19693 [0,2,0,0,0,0|2,0,0]=4 97 B13R1.133 O=C(O)C(O)Cc1ccc(O)cc1 M29624 [0,2,0,0,0,0|2,0,0]=4 98 B13R1.133 O=C(O)[C@@H](O)Cc1ccc(O)cc1 M28240 [0,2,0,0,0,0|2,0,0]=4 99 B13R1.164 O=C(O)CCc1ccc(O)cc1O M18814 [0,2,0,0,0,0|2,0,0]=4 100 B13R1.511 CC(=O)\C=C\c1ccc(O)c(O)c1 M20437 [0,2,0,0,0,0|1,0,1]=4 101 B13R1.511 O=C(O)CCC1=CC(O)=C(O)C=C1 M10317 [0,2,0,0,0,0|2,0,0]=4 102 B13R1.42 CCOC(=O)\C=C\c1ccccc1 M29141 [0,2,0,0,0,0|1,0,1]=4 103 B13R1.42 O=C(CCCl)NCC1=CC=CC=C1 M14688 [0,2,0,0,0,0|1,0,0]=3 104 B13R1.148 N[C@@H](Cc1cccc(O)c1)C(=O)O M27192 [0,2,0,0,0,0|2,0,0]=4 105 B13R1.152 N[C@@H](c1ccccc1)[C@@H](O)C(=O)O M20322 [0,2,0,0,0,0|2,0,0]=4 106 B13R1.202 NC(CC1=CC=CC=C1O)C(=O)O M13685 [0,2,0,0,0,0|2,0,0]=4 107 B13R1.713 NCC(CC(=O)O)C1=CC=CC=C1 M10316 [0,2,0,0,0,0|2,0,0]=4 108 B13R1.713 [C@H](CN)(CC(=O)O)c1ccccc1 M22204 [0,2,0,0,0,0|2,0,0]=4 109 B13R1.643 COc1cccc(CCC(=O)O)c1 M20019 [0,2,0,0,0,0|2,0,0]=4 110 B13R1.643 C\C(N)=N\CC1=CC(CN)=CC=C1 M13428 [0,2,0,0,0,0|2,0,0]=4 111 B11R2.1 O=C1CCC2=CC=CC=C12 M16089 [1,0,0,1,0,0|1,0,0]=3 112 B11R2.10 O=C1Cc2ccccc2N1 M22658 [0,0,0,1,1,0|1,0,0]=3 113 B11R2.10 O=C1NC2=CC=CC=C2N1 M15321 [0,0,0,1,1,0|2,0,0]=4 114 B13R2.155 O=C1CCc2ccc(O)cc2N1 M20560 [0,1,0,1,0,0|2,0,0]=4 115 B13R2.369 CN1Cc2ccccc2NC1=O M28377 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.6 CC(=O)c1ccccc1 M20888 [0,0,0,0,2,0|0,0,0]=2 117 B9R1.6 CC(=O)c1cnccn1 M20258 [0,0,0,0,2,0|2,0,0]=4 118 B9R1.6 C[C@H](O)c1ccccc1 M19564 [0,0,0,0,2,0|0,0,2]=4 119 B9R1.6 N=C(N)c1ccccc1 M21570 [0,0,0,0,2,0|2,0,0]=4 120 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [0,0,0,0,2,0|1,0,0]=3 121 B9R1.6 NC(=O)C1=CC=CC=N1 M18028 [0,0,0,0,2,0|2,0,0]=4 122 B9R1.6 NC(=O)C1=CC=CN=C1 M16902 [0,0,0,0,2,0|2,0,0]=4 123 B9R1.6 NC(=O)C1=CC=NC=C1 M11951 [0,0,0,0,2,0|2,0,0]=4 124 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [0,0,0,0,2,0|1,0,0]=3 125 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [0,0,0,0,2,0|2,0,0]=4 126 B9R1.6 O=C(O)c1ccccn1 M19678 [0,0,0,0,2,0|2,0,0]=4 127 B9R1.6 O=C(O)c1ccncc1 M22651 [0,0,0,0,2,0|2,0,0]=4 128 B9R1.6 O=C([O-])c1ccccc1 M21192 [0,0,0,0,2,0|1,0,0]=3 129 B9R1.6 O=C([O-])c1ccccn1 M18036 [0,0,0,0,2,0|2,0,0]=4 130 B9R1.6 O=[PH](O)c1ccccc1 M27267 [0,0,0,0,2,0|2,0,0]=4 131 B13R1.337 CC(=O)OC\C=C\c1ccccc1 M20312 [0,0,0,0,0,2|0,0,0]=2 132 B13R1.337 O=C(O)CCCCc1ccccc1 M20840 [0,0,0,0,0,2|2,0,0]=4