0 B13R1.3 COc1ccc(CCC(C)=O)cc1 M22648 [0,0,0,0,0,0|1,0,0]=1 1 B13R1.3 COc1ccc(\C=C\C(=O)O)cc1 M20610 [0,0,0,0,0,0|2,0,1]=3 2 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [1,0,0,0,0,0|1,0,0]=2 3 B12R1.21 CC(=O)NCc1ccc(Cl)nc1 M28118 [1,0,0,0,0,0|3,0,0]=4 4 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 M23850 [1,0,0,0,0,0|2,0,1]=4 5 B12R1.21 CN(C)CCc1ccc(O)cc1 M18761 [1,0,0,0,0,0|3,0,0]=4 6 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 M27193 [1,0,0,0,0,0|1,0,2]=4 7 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [1,0,0,0,0,0|2,0,0]=3 8 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 M14694 [1,0,0,0,0,0|2,0,1]=4 9 B12R1.21 O=C(O)\C=C\c1ccc(O)cc1 M19059 [1,0,0,0,0,0|2,0,1]=4 10 B14R1.3 COc1ccc(OC(C)C(=O)[O-])cc1 M28055 [0,1,0,0,0,0|3,0,0]=4 11 B14R1.3653 COC1=C(O)C=C(\C=C\C(=O)O)C=C1 M14916 [0,1,0,0,0,0|2,0,1]=4 12 B14R2.134 COc1ccc2ccc(=O)oc2c1 M18747 [0,0,0,1,0,0|2,0,1]=4 13 B12R1.4 COc1ccc(CC(=O)O)cc1 M20229 [0,0,0,0,1,0|1,0,0]=2 14 B11R1.1 COCCC1=CC=C(O)C=C1 M15064 [2,0,0,0,0,0|2,0,0]=4 15 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [2,0,0,0,0,0|1,0,0]=3 16 B11R1.91 CC(=O)COc1ccccc1 M27826 [2,0,0,0,0,0|2,0,0]=4 17 B11R1.91 CC(=O)NCc1ccccc1 M22662 [2,0,0,0,0,0|1,0,0]=3 18 B11R1.91 CC(=O)OCc1ccccc1 M20248 [2,0,0,0,0,0|0,0,0]=2 19 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [2,0,0,0,0,0|1,0,0]=3 20 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [2,0,0,0,0,0|1,0,1]=4 21 B11R1.91 NC(=O)NCc1ccccc1 M27376 [2,0,0,0,0,0|2,0,0]=4 22 B11R1.91 O=C(O)CCc1ccccc1 M18665 [2,0,0,0,0,0|2,0,0]=4 23 B11R1.83 C=CCc1ccc(OC)cc1 M20326 [2,0,0,0,0,0|0,0,1]=3 24 B11R1.83 C\C=C\C1=CC=C(OC)C=C1 M10221 [2,0,0,0,0,0|0,0,1]=3 25 B11R1.83 C\C=C\C1=CC=C(OC)C=C1 M14428 [2,0,0,0,0,0|0,0,1]=3 26 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18184 [1,1,0,0,0,0|1,0,1]=4 27 B13R1.14 COC(=O)\C=C\c1ccc(O)cc1 M18519 [1,1,0,0,0,0|1,0,1]=4 28 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M15242 [1,1,0,0,0,0|2,0,0]=4 29 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M23631 [1,1,0,0,0,0|2,0,0]=4 30 B13R1.133 N[C@@H](Cc1ccc(O)cc1)C(=O)O M29133 [1,1,0,0,0,0|2,0,0]=4 31 B13R1.133 N[C@H](Cc1ccc(O)cc1)C(=O)O M22478 [1,1,0,0,0,0|2,0,0]=4 32 B13R1.133 O=C(O)C(=O)Cc1ccc(O)cc1 M19693 [1,1,0,0,0,0|2,0,0]=4 33 B13R1.133 O=C(O)C(O)Cc1ccc(O)cc1 M29624 [1,1,0,0,0,0|2,0,0]=4 34 B13R1.133 O=C(O)[C@@H](O)Cc1ccc(O)cc1 M28240 [1,1,0,0,0,0|2,0,0]=4 35 B13R1.164 O=C(O)CCc1ccc(O)cc1O M18814 [1,1,0,0,0,0|2,0,0]=4 36 B13R1.511 CC(=O)\C=C\c1ccc(O)c(O)c1 M20437 [1,1,0,0,0,0|1,0,1]=4 37 B13R1.511 O=C(O)CCC1=CC(O)=C(O)C=C1 M10317 [1,1,0,0,0,0|2,0,0]=4 38 B13R1.35 COC1=C(O)C=C(CC(=O)O)C=C1 M10460 [0,1,0,0,1,0|1,0,0]=3 39 B13R1.142 CCOC1=CC=C(NC(C)=O)C=C1 M15361 [0,1,0,0,1,0|1,0,0]=3 40 B13R1.585 CC(=O)Oc1ccc(C(=O)O)cc1 M27272 [0,1,0,0,1,0|2,0,0]=4 41 B15R1.793 CCOC(=O)\C=C\C1=CC=C(OC)C=C1 M18297 [0,2,0,0,0,0|1,0,1]=4 42 B15R1.3779 COC(=O)\C=C\c1ccc(OC)c(O)c1 M18113 [0,2,0,0,0,0|1,0,1]=4 43 B15R1.499 CC(=O)CCc1ccc(OC(C)=O)cc1 M21348 [0,2,0,0,0,0|1,0,0]=3 44 B15R1.12854 COC1=C(OC)C=C(CCC(=O)O)C=C1 M13348 [0,2,0,0,0,0|2,0,0]=4 45 B13R2.155 O=C1CCc2ccc(O)cc2N1 M20560 [1,0,0,1,0,0|2,0,0]=4 46 B13R2.2121 COC1=CC2=C(C=C1)NC(=O)O2 M18751 [0,0,0,1,1,0|2,0,0]=4 47 B15R2.7688 CC(=O)CCc1ccc2c(c1)OCO2 M27273 [0,1,0,1,0,0|1,0,0]=3 48 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 M10198 [1,0,0,0,1,0|1,0,0]=3 49 B11R1.20 CC(=O)Oc1ccc(O)cc1 M22549 [1,0,0,0,1,0|0,0,0]=2 50 B11R1.20 O=C(O)Cc1ccc(O)cc1 M18084 [1,0,0,0,1,0|1,0,0]=3 51 B11R1.20 [C@H](C)(N)Cc1ccc(O)cc1 M22223 [1,0,0,0,1,0|1,0,1]=4 52 B11R1.3 COC1=CC=C(C(=O)O)C=C1 M17742 [0,0,0,0,2,0|1,0,0]=3 53 B11R1.3 COC1=NC=C(C(N)=O)C=C1 M24726 [0,0,0,0,2,0|2,0,0]=4 54 B13R1.513 CC(=O)NCCc1ccc(O)cc1 M28125 [1,0,0,0,0,1|1,0,0]=3 55 B13R1.643 COc1cccc(CCC(=O)O)c1 M20019 [0,0,0,0,1,1|2,0,0]=4