0 B10R1.17 CCOCc1ccccc1 M28093 [1,0,0,0,0,0|2,0,0]=3 1 B10R1.17 CNCCC1=CC=CC=N1 M14976 [1,0,0,0,0,0|1,0,0]=2 2 B10R1.17 CNCCC1=CC=CC=N1 M15030 [1,0,0,0,0,0|1,0,0]=2 3 B10R1.17 CNCCc1ccccn1 M18815 [1,0,0,0,0,0|1,0,0]=2 4 B10R1.17 NNCCC1=CC=CC=C1 M28748 [1,0,0,0,0,0|1,0,0]=2 5 B10R1.17 NNCCc1ccccc1 M22671 [1,0,0,0,0,0|1,0,0]=2 6 B10R1.17 NNCCc1ccccc1 M28381 [1,0,0,0,0,0|1,0,0]=2 7 B10R1.17 OCCCC1=CC=CC=C1 M19330 [1,0,0,0,0,0|2,0,0]=3 8 B10R1.17 OCCOC1=CC=CC=C1 M23407 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.17 S=C=NCC1=CC=CC=C1 M15355 [1,0,0,0,0,0|3,0,0]=4 10 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [1,0,0,0,0,0|2,0,1]=4 12 B10R1.18 CC(=S)Nc1ccccc1 M27241 [1,0,0,0,0,0|2,0,1]=4 13 B10R1.18 O=C(O)Cc1ccccc1 M19689 [1,0,0,0,0,0|2,0,1]=4 14 B12R1.32 C#CCN(C)CC1=CC=CC=C1 M13976 [0,1,0,0,0,0|2,0,1]=4 15 B12R1.32 C#CCN(C)CC1=CC=CC=C1 M15018 [0,1,0,0,0,0|2,0,1]=4 16 B12R1.32 CCOC(=O)Cc1ccccc1 M27076 [0,1,0,0,0,0|2,0,1]=4 17 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [0,1,0,0,0,0|3,0,0]=4 18 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [0,1,0,0,0,0|3,0,0]=4 19 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [0,1,0,0,0,0|3,0,0]=4 20 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [0,1,0,0,0,0|3,0,0]=4 21 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [0,1,0,0,0,0|3,0,0]=4 22 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [0,1,0,0,0,0|3,0,0]=4 23 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.15 C=CC(O)c1ccccc1 M28378 [0,0,0,0,1,0|2,0,1]=4 25 B10R1.15 CNC(=O)c1ccccc1 M26316 [0,0,0,0,1,0|1,0,1]=3 26 B10R1.15 CNC(=O)c1cccnc1 M20018 [0,0,0,0,1,0|2,0,1]=4 27 B10R1.15 N#C[C@H](O)c1ccccc1 M23208 [0,0,0,0,1,0|3,0,0]=4 28 B10R1.15 NCC(O)c1ccccc1 M19713 [0,0,0,0,1,0|3,0,0]=4 29 B10R1.15 OCC(O)C1=CC=CC=C1 M16691 [0,0,0,0,1,0|3,0,0]=4 30 B12R1.27 COC(=O)CCc1ccccc1 M28729 [0,0,0,0,0,1|2,0,1]=4 31 B9R1.8 CCOC1=CC=CC=C1 M23245 [2,0,0,0,0,0|1,0,0]=3 32 B9R1.8 CNCc1ccccc1 M21326 [2,0,0,0,0,0|0,0,0]=2 33 B9R1.8 NCCc1ccccc1 M18943 [2,0,0,0,0,0|0,0,0]=2 34 B9R1.8 NCCc1ccccc1 M20880 [2,0,0,0,0,0|0,0,0]=2 35 B9R1.8 NCCc1ccccn1 M24275 [2,0,0,0,0,0|1,0,0]=3 36 B9R1.8 O=CCC1=CC=CC=C1 M17893 [2,0,0,0,0,0|1,0,1]=4 37 B9R1.8 OCCC1=CC=CC=C1 M15237 [2,0,0,0,0,0|1,0,0]=3 38 B9R1.8 OCCC1=CC=CC=N1 M10186 [2,0,0,0,0,0|2,0,0]=4 39 B11R1.1 COCCC1=CC=C(O)C=C1 M15064 [1,1,0,0,0,0|1,0,0]=3 40 B11R1.1 OCCCc1ccc(O)cc1 M17756 [1,1,0,0,0,0|2,0,0]=4 41 B11R1.16 CCCC(=O)C1=CC=CC=C1 M24452 [1,1,0,0,0,0|1,0,1]=4 42 B11R1.28 S=C=NCCC1=CC=CC=C1 M22864 [1,1,0,0,0,0|0,0,2]=4 43 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [1,1,0,0,0,0|1,0,0]=3 44 B11R1.91 CC(=O)COc1ccccc1 M27826 [1,1,0,0,0,0|2,0,0]=4 45 B11R1.91 CC(=O)NCc1ccccc1 M22662 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.91 CC(=O)OCc1ccccc1 M20248 [1,1,0,0,0,0|2,0,0]=4 47 B11R1.91 O=C(O)CCc1ccccc1 M18665 [1,1,0,0,0,0|2,0,0]=4 48 B11R1.20 [C@H](C)(N)Cc1ccc(O)cc1 M22223 [1,1,0,0,0,0|0,0,0]=2 49 B11R1.157 CC(N)Cc1cccc(O)c1 M28405 [1,1,0,0,0,0|0,0,0]=2 50 B11R1.509 [*][N+](C)(C)CC1=CC=CC=C1 M15995 [1,1,0,0,0,0|1,0,0]=3 51 B13R1.275 CC[N+](C)(C)CC1=CC=CC=C1Br M20751 [0,2,0,0,0,0|2,0,0]=4 52 B13R1.91 CNC(C)Cc1ccccc1OC M19816 [0,2,0,0,0,0|0,0,0]=2 53 B11R2.1 O=C1CCC2=CC=CC=C12 M16089 [1,0,0,1,0,0|2,0,0]=4 54 B11R2.4 N[C@@H]1C[C@H]1C2=CC=CC=C2 M13104 [1,0,0,1,0,0|2,0,0]=4 55 B11R2.4 N[C@@H]1C[C@H]1c2ccccc2 M21134 [1,0,0,1,0,0|2,0,0]=4 56 B11R2.10 O=C1Cc2ccccc2N1 M22658 [1,0,0,1,0,0|1,0,1]=4 57 B13R2.64 C1=CC=C(CC2=NCCN2)C=C1 M15232 [0,1,0,1,0,0|0,0,1]=3 58 B13R2.64 c1ccc(CC2=NCCN2)cc1 M27407 [0,1,0,1,0,0|0,0,1]=3 59 B13R2.103 CC1(CN)Cc2ccccc2C1 M28428 [0,1,0,1,0,0|2,0,0]=4 60 B9R1.6 CC(=O)c1ccccc1 M20888 [1,0,0,0,1,0|1,0,1]=4 61 B9R1.6 C[C@H](O)c1ccccc1 M19564 [1,0,0,0,1,0|1,0,0]=3 62 B9R1.6 N=C(N)c1ccccc1 M21570 [1,0,0,0,1,0|1,0,1]=4 63 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [1,0,0,0,1,0|1,0,1]=4