0 B12R1.252 O=C(O)CCCc1ccccc1 M20554 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.252 O=C([O-])CCCC1=CC=CC=C1 M12616 [0,0,0,0,0,0|0,0,1]=1 2 B11R1.28 S=C=NCCC1=CC=CC=C1 M22864 [1,0,0,0,0,0|1,1,1]=4 3 B13R1.45 O=C(O)CNC(=O)c1ccccc1 M19608 [0,1,0,0,0,0|1,0,1]=3 4 B13R1.45 O=C(O)CNC(=O)c1ccccc1 M21613 [0,1,0,0,0,0|1,0,1]=3 5 B13R1.45 O=C(O)CNC(=O)c1cccnc1 M20058 [0,1,0,0,0,0|2,0,1]=4 6 B13R1.513 CC(=O)NCCc1ccc(O)cc1 M28125 [0,1,0,0,0,0|2,0,0]=3 7 B13R2.10 OC1=NN(c2ccccc2)CC1 M27571 [0,0,0,1,0,0|2,0,0]=3 8 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [0,0,0,0,1,0|1,0,0]=2 9 B11R1.91 CC(=O)COc1ccccc1 M27826 [0,0,0,0,1,0|2,0,0]=3 10 B11R1.91 CC(=O)NCc1ccccc1 M22662 [0,0,0,0,1,0|2,0,0]=3 11 B11R1.91 CC(=O)OCc1ccccc1 M20248 [0,0,0,0,1,0|2,0,0]=3 12 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [0,0,0,0,1,0|3,0,0]=4 13 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [0,0,0,0,1,0|1,0,2]=4 14 B11R1.91 NC(=O)NCc1ccccc1 M27376 [0,0,0,0,1,0|2,0,0]=3 15 B11R1.91 NC(=O)\C=C\c1ccccc1 M26562 [0,0,0,0,1,0|1,0,2]=4 16 B11R1.91 O=C(O)CCc1ccccc1 M18665 [0,0,0,0,1,0|0,0,0]=1 17 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [0,0,0,0,1,0|0,0,2]=3 18 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [0,0,0,0,1,0|0,0,2]=3 19 B13R1.337 CC(=O)OC\C=C\c1ccccc1 M20312 [0,0,0,0,0,1|1,0,2]=4 20 B13R1.337 O=C(O)CCCCc1ccccc1 M20840 [0,0,0,0,0,1|0,0,0]=1 21 B13R1.337 O=C(O)\C=C\C=C\c1ccccc1 M18079 [0,0,0,0,0,1|0,0,3]=4 22 B10R1.17 CCOCc1ccccc1 M28093 [2,0,0,0,0,0|1,0,1]=4 23 B10R1.17 NNCCC1=CC=CC=C1 M28748 [2,0,0,0,0,0|2,0,0]=4 24 B10R1.17 NNCCc1ccccc1 M22671 [2,0,0,0,0,0|2,0,0]=4 25 B10R1.17 NNCCc1ccccc1 M28381 [2,0,0,0,0,0|2,0,0]=4 26 B10R1.17 O=C\C=C\C1=CC=CC=C1 M17778 [2,0,0,0,0,0|0,0,2]=4 27 B10R1.17 O=C\C=C\C1=CC=CC=C1 M18016 [2,0,0,0,0,0|0,0,2]=4 28 B10R1.17 OCCCC1=CC=CC=C1 M19330 [2,0,0,0,0,0|0,0,0]=2 29 B10R1.17 OCCOC1=CC=CC=C1 M23407 [2,0,0,0,0,0|1,0,0]=3 30 B10R1.17 OC\C=C\C1=CC=CC=C1 M17777 [2,0,0,0,0,0|0,0,2]=4 31 B12R1.8 S=C=NCCCC1=CC=CC=C1 M28287 [1,1,0,0,0,0|0,1,1]=4 32 B12R1.30 CCCCC(O)C1=CC=CC=C1 M15139 [1,1,0,0,0,0|1,0,1]=4 33 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [0,1,0,0,1,0|1,0,0]=3 34 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 M23850 [0,1,0,0,1,0|0,0,2]=4 35 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 M27193 [0,1,0,0,1,0|1,0,1]=4 36 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [0,1,0,0,1,0|0,0,0]=2 37 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 M14694 [0,1,0,0,1,0|0,0,2]=4 38 B12R1.21 O=C(O)\C=C\c1ccc(O)cc1 M19059 [0,1,0,0,1,0|0,0,2]=4 39 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [0,1,0,0,1,0|0,0,0]=2 40 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [0,1,0,0,1,0|0,0,0]=2 41 B12R1.43 O=C(O)C(=O)Cc1ccccc1 M20034 [0,1,0,0,1,0|0,0,1]=3 42 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [0,1,0,0,1,0|0,0,0]=2 43 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [0,1,0,0,1,0|0,0,0]=2 44 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [0,1,0,0,1,0|0,0,0]=2 45 B12R1.43 O=C([O-])C(=O)Cc1ccccc1 M19939 [0,1,0,0,1,0|0,0,2]=4 46 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [0,1,0,0,1,0|0,0,0]=2 47 B12R1.107 CC(=O)CC(=O)c1ccccc1 M27253 [0,1,0,0,1,0|1,0,1]=4 48 B12R1.107 CC(CC(=O)O)c1ccccc1 M27054 [0,1,0,0,1,0|0,0,0]=2 49 B12R1.125 O=C(O)CCc1ccccc1O M19688 [0,1,0,0,1,0|0,0,0]=2 50 B12R1.125 O=C(O)\C=C\c1ccccc1O M21301 [0,1,0,0,1,0|0,0,2]=4 51 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [0,1,0,0,1,0|0,0,0]=2 52 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 M24580 [0,1,0,0,1,0|0,0,2]=4 53 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 M20834 [0,1,0,0,1,0|0,0,2]=4 54 B14R1.420 O=C(O)CCNC(=O)C1=CC=CC=C1 M14175 [0,1,0,0,0,1|0,0,1]=3 55 B14R1.423 NC(=O)OC[C@H](N)CC1=CC=CC=C1 M12688 [0,1,0,0,0,1|1,0,0]=3 56 B14R1.423 O=C(O)CNC(=O)Cc1ccccc1 M20043 [0,1,0,0,0,1|0,0,1]=3 57 B14R1.160 Cc1ccccc1C(=O)NCC(=O)O M20005 [0,2,0,0,0,0|1,0,1]=4 58 B14R1.160 NC(=O)OC[C@H](O)C1=CC=CC=C1Cl M23882 [0,2,0,0,0,0|2,0,0]=4 59 B14R1.160 O=C(O)CNC(=O)c1ccccc1I M28372 [0,2,0,0,0,0|1,0,1]=4 60 B14R1.160 O=C(O)CNC(=O)c1ccccc1O M20042 [0,2,0,0,0,0|1,0,1]=4 61 B14R1.163 COC(=O)CNC(=O)c1ccccc1 M29495 [0,2,0,0,0,0|1,0,1]=4 62 B14R1.678 NC1=CC=C(C(=O)NCC(=O)O)C=C1 M15337 [0,2,0,0,0,0|1,0,1]=4 63 B14R1.687 CC(=O)OCCc1ccc(O)c(O)c1 M21538 [0,2,0,0,0,0|2,0,0]=4 64 B14R1.520 O=C(CCCl)NCCc1ccccc1 M22247 [0,2,0,0,0,0|2,0,0]=4 65 B12R2.1081 O[C@H]1CCCC2=C1C=CC=C2 M27210 [1,0,0,1,0,0|0,0,1]=3 66 B12R2.24 O=C1C=CC2=CC=CC=C2O1 M16582 [0,0,0,1,1,0|0,0,2]=4 67 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [0,0,0,1,1,0|1,0,0]=3 68 B12R2.24 O=C1CCC2=CC=CC=C2O1 M17874 [0,0,0,1,1,0|0,0,0]=2 69 B14R2.2 O=C(O)CC1=CNC2=CC=CC=C12 M19209 [0,0,0,1,0,1|0,0,2]=4 70 B14R2.738 CC1CC(=O)Nc2ccccc2S1 M28385 [0,1,0,1,0,0|2,0,0]=4 71 B14R2.4514 CN1C(=O)CC[C@H]1C2=CC=CN=C2 M14630 [0,1,0,1,0,0|2,0,0]=4 72 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [0,0,0,0,2,0|2,0,0]=4 73 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [0,0,0,0,2,0|2,0,0]=4 74 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [0,0,0,0,2,0|1,0,0]=3 75 B10R1.18 O=C(O)Cc1ccccc1 M19689 [0,0,0,0,2,0|0,0,0]=2