0 B14R1.686 NC(CC1=CC=C(O)C(O)=C1)C(=O)O M24651 [0,0,0,0,0,0|0,0,0]=0 1 B14R1.686 N[C@@H](CC1=CC(O)=C(O)C=C1)C(=O)O M15230 [0,0,0,0,0,0|0,0,0]=0 2 B14R1.686 N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O M20026 [0,0,0,0,0,0|1,0,0]=1 3 B14R1.686 N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O M20288 [0,0,0,0,0,0|1,0,0]=1 4 B14R1.686 O=C(O)[C@H](O)Cc1ccc(O)c(O)c1 M19093 [0,0,0,0,0,0|1,0,0]=1 5 B14R1.686 O=C([O-])C(O)Cc1ccc(O)c(O)c1 M18987 [0,0,0,0,0,0|1,0,1]=2 6 B13R1.133 NC(Cc1ccc(Cl)cc1)C(=O)O M15837 [1,0,0,0,0,0|1,0,0]=2 7 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M15242 [1,0,0,0,0,0|0,0,0]=1 8 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(=O)O M23631 [1,0,0,0,0,0|0,0,0]=1 9 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(=O)O M28352 [1,0,0,0,0,0|1,0,0]=2 10 B13R1.133 N[C@@H](Cc1ccc(O)cc1)C(=O)O M29133 [1,0,0,0,0,0|0,0,0]=1 11 B13R1.133 N[C@H](CC1=CC=C(F)C=C1)C(=O)O M23404 [1,0,0,0,0,0|1,0,0]=2 12 B13R1.133 N[C@H](Cc1ccc(O)cc1)C(=O)O M22478 [1,0,0,0,0,0|0,0,0]=1 13 B13R1.133 O=C(O)C(=O)Cc1ccc(O)cc1 M19693 [1,0,0,0,0,0|1,0,1]=3 14 B13R1.133 O=C(O)C(O)Cc1ccc(O)cc1 M29624 [1,0,0,0,0,0|1,0,0]=2 15 B13R1.133 O=C(O)[C@@H](O)Cc1ccc(O)cc1 M28240 [1,0,0,0,0,0|1,0,0]=2 16 B13R1.148 N[C@@H](Cc1cccc(O)c1)C(=O)O M27192 [1,0,0,0,0,0|0,0,0]=1 17 B13R1.511 CC(=O)\C=C\c1ccc(O)c(O)c1 M20437 [1,0,0,0,0,0|1,0,2]=4 18 B13R1.511 O=C(O)CCC1=CC(O)=C(O)C=C1 M10317 [1,0,0,0,0,0|0,0,0]=1 19 B13R1.511 O=C(O)\C=C\c1ccc(O)c(O)c1 M18430 [1,0,0,0,0,0|0,0,2]=3 20 B15R1.676 N#C\C(=C/c1ccc(O)c(O)c1)C(=O)O M20522 [0,1,0,0,0,0|0,0,3]=4 21 B15R1.890 N[C@@H](C(=O)O)[C@@H](O)C1=CC=C(O)C(O)=C1 M13680 [0,1,0,0,0,0|0,0,0]=1 22 B15R1.4038 COc1cc(CC(N)C(=O)O)ccc1O M28712 [0,1,0,0,0,0|0,0,0]=1 23 B15R1.5521 COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 M20919 [0,1,0,0,0,0|0,0,0]=1 24 B15R1.8394 NC(CC1=CC(O)=C(O)C=C1O)C(=O)O M13405 [0,1,0,0,0,0|0,0,0]=1 25 B15R1.11316 C[C@](N)(CC1=CC=C(O)C(O)=C1)C(=O)O M15017 [0,1,0,0,0,0|0,0,0]=1 26 B15R1.11316 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O M20585 [0,1,0,0,0,0|0,0,0]=1 27 B15R1.28955 NC(Cc1cc(I)c(O)c(I)c1)C(=O)O M24224 [0,1,0,0,0,0|1,0,0]=2 28 B15R1.28955 N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O M18163 [0,1,0,0,0,0|1,0,0]=2 29 B13R1.510 O=C(O)C(O)c1ccc(O)c(O)c1 M20114 [0,0,0,0,1,0|1,0,0]=2 30 B13R1.510 O=C(O)C(O)c1ccc(O)c(O)c1 M24778 [0,0,0,0,1,0|1,0,0]=2 31 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 M18780 [2,0,0,0,0,0|1,0,0]=3 32 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 M27193 [2,0,0,0,0,0|1,0,1]=4 33 B12R1.21 O=C(O)CCc1ccc(O)cc1 M18668 [2,0,0,0,0,0|0,0,0]=2 34 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 M14694 [2,0,0,0,0,0|0,0,2]=4 35 B12R1.21 O=C(O)\C=C\c1ccc(O)cc1 M19059 [2,0,0,0,0,0|0,0,2]=4 36 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O M15427 [2,0,0,0,0,0|0,0,0]=2 37 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O M15568 [2,0,0,0,0,0|0,0,0]=2 38 B12R1.43 O=C(O)C(=O)Cc1ccccc1 M20034 [2,0,0,0,0,0|1,0,1]=4 39 B12R1.43 O=C(O)C(O)Cc1ccccc1 M19335 [2,0,0,0,0,0|1,0,0]=3 40 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 M20030 [2,0,0,0,0,0|1,0,0]=3 41 B12R1.43 O=C(O)[C@H](O)Cc1ccccc1 M19976 [2,0,0,0,0,0|1,0,0]=3 42 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O M28293 [2,0,0,0,0,0|0,0,0]=2 43 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [2,0,0,0,0,0|0,0,0]=2 44 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 M24580 [2,0,0,0,0,0|0,0,2]=4 45 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 M20834 [2,0,0,0,0,0|0,0,2]=4 46 B12R1.19 O=C(O)Cc1ccc(O)c(O)c1 M19538 [2,0,0,0,0,0|1,0,1]=4 47 B14R1.3 C#CC1=CC=C(C[C@H](N)C(=O)O)C=C1 M26028 [1,1,0,0,0,0|1,0,0]=3 48 B14R1.134 COC(=O)[C@@H](N)Cc1ccc(Cl)cc1 M28343 [1,1,0,0,0,0|1,0,0]=3 49 B14R1.7626 CC(N)(Cc1ccc(O)cc1)C(=O)O M27312 [1,1,0,0,0,0|0,0,0]=2 50 B14R1.7626 C[C@](N)(CC1=CC=C(O)C=C1)C(=O)O M24683 [1,1,0,0,0,0|0,0,0]=2 51 B14R1.42 COC1=C(O)C=CC(CCC(=O)O)=C1 M10473 [1,1,0,0,0,0|0,0,0]=2 52 B14R1.42 COC1=CC(\C=C\C(=O)O)=CC=C1O M10474 [1,1,0,0,0,0|0,0,2]=4 53 B14R1.42 COc1cc(CCC(C)=O)ccc1O M17890 [1,1,0,0,0,0|1,0,0]=3 54 B14R1.42 COc1cc(\C=C\C(=O)O)ccc1O M20346 [1,1,0,0,0,0|0,0,2]=4 55 B14R1.833 COC(=O)\C=C\C1=CC=C(O)C(O)=C1 M24344 [1,1,0,0,0,0|0,0,2]=4 56 B14R1.3653 COC1=C(O)C=C(\C=C\C(=O)O)C=C1 M14916 [1,1,0,0,0,0|0,0,2]=4 57 B14R1.41 COC1=C(O)C=CC(C(O)C(=O)O)=C1 M14995 [0,1,0,0,1,0|1,0,0]=3 58 B14R1.699 CC(O)(C(=O)O)c1ccc(O)c(O)c1 M18269 [0,1,0,0,1,0|1,0,0]=3 59 B16R1.94545 C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(=O)O M13884 [0,2,0,0,0,0|0,0,0]=2 60 B16R1.94545 C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(=O)O M14337 [0,2,0,0,0,0|0,0,0]=2 61 B16R1.1058 N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O M19724 [0,2,0,0,0,0|0,0,1]=3 62 B16R1.4970 CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 M27765 [0,2,0,0,0,0|0,0,0]=2 63 B14R2.4513 O=C1C=CC2=CC=C(O)C(O)=C2O1 M14627 [1,0,0,1,0,0|0,0,2]=4 64 B12R1.20 N[C@H](C(=O)O)c1ccc(F)cc1 M27369 [1,0,0,0,1,0|1,0,0]=3 65 B12R1.20 N[C@H](C(=O)O)c1ccc(O)cc1 M19593 [1,0,0,0,1,0|0,0,0]=2 66 B12R1.20 O=C(O)C(O)c1ccc(O)cc1 M20044 [1,0,0,0,1,0|1,0,0]=3 67 B12R1.225 NC(C(=O)O)c1cccc(O)c1 M27697 [1,0,0,0,1,0|0,0,0]=2 68 B12R1.225 O=C(O)C(O)c1cccc(O)c1 M20931 [1,0,0,0,1,0|1,0,0]=3 69 B12R1.225 [C@@H](N)(C(=O)O)C1=CC(O)=CC=C1 M27701 [1,0,0,0,1,0|0,0,0]=2 70 B14R1.687 CC(=O)OCCc1ccc(O)c(O)c1 M21538 [1,0,0,0,0,1|1,0,0]=3