0 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O M6292 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 NC(=O)CC[C@H](N)C(=O)O G1257 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G3122 [0,0,0,0,0,0|0,0,0]=0 3 B9R0.7 N[C@H](CCC(=O)O)C(=O)O G6090 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.28 C=C(Cl)CCCC(=O)O C15670 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.28 O=C(O)CCCC(=O)O G18793 [1,0,0,0,0,0|0,0,0]=1 12 B10R0.43 C[C@@](N)(CCC(=O)O)C(=O)O A7507 [0,1,0,0,0,0|0,0,0]=1 13 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O G6326 [0,1,0,0,0,0|0,0,0]=1 14 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O G8874 [0,1,0,0,0,0|1,0,0]=2 15 B10R0.57 COC(=O)[C@H](N)CCC(N)=O G8875 [0,1,0,0,0,0|1,0,0]=2 16 B10R1.13 O=C(O)C1CCC(O)CC1 H0233 [0,0,0,1,0,0|2,0,1]=4 17 B8R0.23 C=C(C)C(N)CC(=O)O A14655 [0,0,0,0,1,0|2,0,0]=3 18 B8R0.23 C=C(CC(=O)O)C(=O)O I18874 [0,0,0,0,1,0|1,0,1]=3 19 B8R0.23 CC(=O)C(N)CC(=O)O A14659 [0,0,0,0,1,0|1,0,0]=2 20 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,0,0,0,1,0|3,0,0]=4 21 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,0,0,0,1,0|2,0,1]=4 22 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,1,0|2,0,1]=4 23 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,1,0|2,0,1]=4 24 B8R0.23 NC(=O)C[C@H](N)C(=O)O A6288 [0,0,0,0,1,0|1,0,0]=2 25 B8R0.23 N[C@H](CC(=O)O)C(=O)O A6088 [0,0,0,0,1,0|0,0,0]=1 26 B8R0.23 O=C(O)C[C@@H](O)C(=O)O M11009 [0,0,0,0,1,0|1,0,0]=2 27 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,0,0,1,0|1,0,0]=2 28 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,0,0,1,0|1,0,0]=2 29 B10R0.96 NC(CCC(=O)O)CC(=O)O A18193 [0,0,0,0,0,1|0,0,0]=1 30 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,0,0,0,0,1|0,0,0]=1 31 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,0,0,0,0,1|0,0,0]=1 32 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,0,0,0,0,1|0,0,0]=1 33 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,0,0,0,0,1|0,0,0]=1 34 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A7505 [0,0,0,0,0,1|0,0,0]=1 35 B7R0.4 C=CCNCC(=O)O A18405 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [2,0,0,0,0,0|0,0,1]=3 37 B7R0.5 CCCC(N)C(=O)O N4933 [2,0,0,0,0,0|0,0,1]=3 38 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [2,0,0,0,0,0|0,0,1]=3 39 B7R0.5 CCC[C@H](N)C(=O)O N11126 [2,0,0,0,0,0|0,0,1]=3 40 B7R0.5 CCC[C@H](N)C(=O)O N11126 [2,0,0,0,0,0|0,0,1]=3 41 B7R0.5 NCCC(N)C(=O)O D14772 [2,0,0,0,0,0|1,0,0]=3 42 B7R0.5 NCCC(O)C(=O)O H6206 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.5 NCCC(O)C(=O)O H6206 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.5 NCC[C@H](O)C(=O)O A7207 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [2,0,0,0,0,0|0,0,0]=2 46 B7R0.5 N[C@H](CCO)C(=O)O A6105 [2,0,0,0,0,0|0,0,0]=2 47 B7R0.5 N[C@H](CCO)C(=O)O A6105 [2,0,0,0,0,0|0,0,0]=2 48 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [2,0,0,0,0,0|1,0,1]=4 49 B9R0.8 COC(=O)[C@@H](N)CCSC M5535 [1,1,0,0,0,0|2,0,0]=4 50 B9R0.47 NCCCCC(N)C(=O)O L0399 [1,1,0,0,0,0|1,0,1]=4 51 B9R0.47 NCCCC[C@@H](N)C(=O)O H8309 [1,1,0,0,0,0|1,0,1]=4 52 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.47 NCCCC[C@H](N)C(=O)O L6200 [1,1,0,0,0,0|1,0,1]=4 55 B9R0.47 NCCCC[C@H](N)C(=O)O L6279 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.47 NCCCC[C@H](N)C(=O)O L6356 [1,1,0,0,0,0|1,0,1]=4 57 B9R0.47 N[C@@H](CSCCO)C(=O)O H7677 [1,1,0,0,0,0|0,0,1]=3 58 B9R0.47 N[C@H](CSCCO)C(=O)O A7678 [1,1,0,0,0,0|0,0,1]=3 59 B9R0.56 O=C(O)CNCP(=O)(O)O G0350 [1,1,0,0,0,0|2,0,0]=4 60 B9R0.57 NC(CS(=O)(=O)O)C(=O)O C15048 [0,1,0,0,1,0|1,0,0]=3 61 B9R0.79 O=C(O)C(O)C(O)C(=O)O D7389 [0,1,0,0,1,0|1,0,0]=3 62 B9R0.79 O=C(O)C(S)C(S)C(=O)O D1120 [0,1,0,0,1,0|1,0,0]=3 63 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O M5642 [0,1,0,0,1,0|1,0,0]=3 64 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O D5955 [0,1,0,0,1,0|1,0,0]=3 65 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O M11272 [0,1,0,0,1,0|1,0,0]=3 66 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O D6020 [0,1,0,0,1,0|1,0,0]=3 67 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC G9522 [0,2,0,0,0,0|0,0,0]=2 68 B11R0.141 OC(=O)[C@@H](N)CCC(=O)NCC T5180 [0,2,0,0,0,0|1,0,0]=3 69 B9R1.6 O=C(O)C1CC=CCC1 C3660 [1,0,0,1,0,0|2,0,0]=4 70 B9R1.6 O=C(O)C1CCCCN1 P3033 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.6 O=C(O)C1CCCCN1 P3033 [1,0,0,1,0,0|1,0,1]=4 72 B9R1.6 O=C(O)C1CCCCN1 P4996 [1,0,0,1,0,0|1,0,1]=4 73 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [1,0,0,1,0,0|1,0,1]=4 75 B9R1.35 O=C1CCC(C(=O)O)N1 P19419 [1,0,0,1,0,0|0,0,0]=2 76 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [1,0,0,1,0,0|0,0,0]=2 77 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [1,0,0,1,0,0|0,0,0]=2 78 B9R1.35 O=C1N[C@H](C(=O)O)CS1 O5524 [1,0,0,1,0,0|1,0,0]=3 79 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.163 NC1(C(=O)O)CCCC1 A12495 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.163 NC1(C(=O)O)CCNC1 A14575 [1,0,0,1,0,0|2,0,0]=4 82 B7R0.2 CCC(N)CC(=O)O A14449 [1,0,0,0,1,0|1,0,1]=4 83 B7R0.2 CCC(N)CC(=O)O A18198 [1,0,0,0,1,0|1,0,1]=4 84 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [1,0,0,0,1,0|1,0,1]=4 85 B7R0.2 N[C@H](CO)CC(=O)O A12916 [1,0,0,0,1,0|0,0,1]=3 86 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,0,0,0,1,0|0,0,2]=4 87 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,0,0,0,1,0|0,0,2]=4 88 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,0,0,0,2,0|1,0,1]=4 89 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,0,0,0,2,0|1,0,1]=4 90 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,0,0,0,2,0|1,0,1]=4 91 B11R0.29 N=C(N)NCCCC(N)C(=O)O A3235 [0,0,0,0,0,2|2,0,0]=4 92 B11R0.29 N=C(N)NCCCC(N)C(=O)O A6323 [0,0,0,0,0,2|2,0,0]=4 93 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O D6087 [0,0,0,0,0,2|2,0,0]=4 94 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O A10468 [0,0,0,0,0,2|2,0,0]=4 95 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O A19123 [0,0,0,0,0,2|2,0,0]=4 96 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O A3236 [0,0,0,0,0,2|2,0,0]=4 97 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O A9472 [0,0,0,0,0,2|2,0,0]=4 98 B11R0.29 NC(=O)NCCC[C@@H](N)C(=O)O C11125 [0,0,0,0,0,2|1,0,0]=3 99 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O C2557 [0,0,0,0,0,2|1,0,0]=3 100 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O C2557 [0,0,0,0,0,2|1,0,0]=3