0 B9R0.7 CC(=O)N(C)CCC(=O)O 6114AE [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 CC(CCC(=O)O)C(=O)O 0280AP [0,0,0,0,0,0|1,0,0]=1 2 B9R0.7 C[C@H](CC[N+](=O)[O-])C(=O)O 1751AF [0,0,0,0,0,0|2,0,1]=3 3 B9R0.7 C[S+](C)CCC(N)C(=O)O 8997AD [0,0,0,0,0,0|3,0,0]=3 4 B9R0.7 NC(=O)C(N)CCC(=O)O Y1588 [0,0,0,0,0,0|1,0,0]=1 5 B9R0.7 O=C(O)CCC(=O)C(=O)O F772 [0,0,0,0,0,0|1,0,1]=2 6 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] V1642 [0,0,0,0,0,0|1,0,3]=4 7 B8R0.8 C#CCC[C@@H](N)C(=O)O 0448AP [1,0,0,0,0,0|1,0,1]=3 8 B8R0.8 NC(CCCO)C(=O)O 7586AB [1,0,0,0,0,0|0,0,1]=2 9 B8R0.8 NCCCC(N)C(=O)O 7335AF [1,0,0,0,0,0|1,0,1]=3 10 B8R0.8 NCCCC(N)C(=O)O U283 [1,0,0,0,0,0|1,0,1]=3 11 B8R0.8 NCCC[C@@H](N)C(=O)O 7336AF [1,0,0,0,0,0|1,0,1]=3 12 B8R0.8 NCCC[C@H](N)C(=O)O O422 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.8 NOCCC(N)C(=O)O 0044AC [1,0,0,0,0,0|2,0,0]=3 14 B8R0.8 O=C(O)C(Br)CCCBr 7168AA [1,0,0,0,0,0|2,0,1]=4 15 B8R0.28 CN(C)CCCC(=O)O Y1714 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.28 N=C(N)SCCC(=O)O M147 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.28 O=C([O-])CNCC(=O)[O-] 7178AF [1,0,0,0,0,0|1,0,2]=4 18 B8R0.28 O=C([O-])COCC(=O)O 7181AF [1,0,0,0,0,0|1,0,1]=3 19 B10R0.43 CC(N)(CCC(=O)O)C(=O)O 6626AH [0,1,0,0,0,0|0,0,0]=1 20 B10R0.93 NC(CC(N)C(=O)O)C(=O)O 6930AA [0,1,0,0,0,0|0,0,0]=1 21 B10R0.93 N[C@@H](C[C@@H](F)C(=O)O)C(=O)O 2979AF [0,1,0,0,0,0|0,0,0]=1 22 B10R1.13 O=C(O)[C@@H]1CC[C@@H](O)CN1 8585AH [0,0,0,1,0,0|1,0,1]=3 23 B10R1.349 CC(=O)N1CC(C(=O)O)C1 4571AF [0,0,0,1,0,0|3,0,0]=4 24 B10R1.470 O=C1CC(O)(C(=O)O)CO1 0234AP [0,0,0,1,0,0|3,0,0]=4 25 B8R0.23 CC(CC(=O)Cl)C(=O)Cl E091 [0,0,0,0,1,0|3,0,0]=4 26 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] U199 [0,0,0,0,1,0|0,0,2]=3 27 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] V1608 [0,0,0,0,1,0|0,0,2]=3 28 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] R742 [0,0,0,0,1,0|0,0,2]=3 29 B8R0.23 O=C([O-])CC(O)C(=O)[O-] 7157AF [0,0,0,0,1,0|1,0,2]=4 30 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 9290AB [0,0,0,0,0,1|0,0,0]=1 31 B10R0.98 N=C(N)NCCC(N)C(=O)O X3143 [0,0,0,0,0,1|2,0,0]=3 32 B10R0.98 O=C(O)CCCC(O)C(=O)O 9582AA [0,0,0,0,0,1|1,0,0]=2 33 B10R0.98 [C@H](O)(CCCC(=O)O)C(=O)O 9874AL [0,0,0,0,0,1|1,0,0]=2 34 B7R0.4 CC(=O)OCCC=O 9702AA [2,0,0,0,0,0|2,0,0]=4 35 B7R0.4 NOCCCC(=O)O V9806 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.5 CC(=O)C(Cl)CCO X4477 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.5 CNC[C@H](N)C(=O)O Q369 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.5 C[Se]C[C@H](N)C(=O)O 2218AB [2,0,0,0,0,0|1,0,1]=4 39 B7R0.5 NC(CCBr)C(=O)O 0872AA [2,0,0,0,0,0|1,0,0]=3 40 B7R0.5 N[C@@H](CCO)C(=O)O 0148AB [2,0,0,0,0,0|0,0,0]=2 41 B7R0.6 O=C(O)CCC(=O)O 9603AL [2,0,0,0,0,0|1,0,1]=4 42 B7R0.6 O=C([O-])CCC(=O)O 7180AF [2,0,0,0,0,0|1,0,1]=4 43 B7R0.6 O=C([O-])CCC(=O)O V1664 [2,0,0,0,0,0|1,0,1]=4 44 B9R0.6 CCC[C@@H](O)[C@@H](N)C(=O)O Z5927 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.6 CCC[C@H](O)[C@H](N)C(=O)O Z5577 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.13 CNC(CCCN)C(=O)O 0555AP [1,1,0,0,0,0|1,0,1]=4 47 B9R0.13 CN[C@@H](CCCN)C(=O)O Z5680 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.47 C#CCSC[C@@H](N)C(=O)O 5092AC [1,1,0,0,0,0|1,0,1]=4 49 B9R0.47 C=CCCCC(N)C(=O)O 0772AA [1,1,0,0,0,0|1,0,0]=3 50 B9R0.47 NC(CCCC=O)C(=O)O Y1617 [1,1,0,0,0,0|0,0,0]=2 51 B9R0.1 C=CC(=O)OCCC(=O)O 7898AJ [1,1,0,0,0,0|2,0,0]=4 52 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O 0587AP [0,1,0,0,1,0|0,0,0]=2 53 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O 0584AP [0,1,0,0,1,0|0,0,0]=2 54 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O 9397AB [0,1,0,0,1,0|1,0,0]=3 55 B9R0.39 CN[C@H](CC(=O)O)C(=O)O 2589AH [0,1,0,0,1,0|0,0,0]=2 56 B9R0.79 CC(C(=O)O)[C@@H](N)C(=O)O 5973AB [0,1,0,0,1,0|0,0,0]=2 57 B9R0.79 NC(C(=O)O)C(N)C(=O)O E645 [0,1,0,0,1,0|0,0,0]=2 58 B9R0.79 NC(C(=O)O)C(N)C(=O)O Z5348 [0,1,0,0,1,0|0,0,0]=2 59 B9R0.79 N[C@H](C(=O)O)[C@@H](N)C(=O)O 1525AB [0,1,0,0,1,0|0,0,0]=2 60 B9R0.79 O=C(O)C(O)C(O)C(=O)O V0484 [0,1,0,0,1,0|1,0,0]=3 61 B9R0.79 O=C(O)C(S)C(S)C(=O)O 9660AJ [0,1,0,0,1,0|1,0,0]=3 62 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O 7225AF [0,1,0,0,1,0|1,0,0]=3 63 B9R0.79 O=C(O)[C@H](Br)[C@H](Br)C(=O)O 9097AB [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 5598AL [0,1,0,0,1,0|1,0,0]=3 65 B11R0.109 N=C(NO)NCC[C@H](N)C(=O)O 1949AH [0,1,0,0,0,1|1,0,0]=3 66 B11R0.150 N(CC(C(=O)O)N)C(=O)C(=O)O Y0067 [0,1,0,0,0,1|0,0,1]=3 67 B11R0.150 O=C(O)C(Br)CCC(Br)C(=O)O 4235AB [0,1,0,0,0,1|1,0,0]=3 68 B11R0.308 C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O 7601AH [0,2,0,0,0,0|2,0,0]=4 69 B11R0.288 COC(=O)C(C)(C)CCC(=O)O 2780AB [0,2,0,0,0,0|1,0,0]=3 70 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC 1320AL [0,2,0,0,0,0|0,0,0]=2 71 B9R1.6 O=C(O)C1CCCCN1 3297AL [1,0,0,1,0,0|1,0,1]=4 72 B9R1.6 O=C(O)C1CCCCN1 6644AH [1,0,0,1,0,0|1,0,1]=4 73 B9R1.35 O=C(O)[C@@H]1CSC(=S)N1 4596AF [1,0,0,1,0,0|1,1,0]=4 74 B9R1.35 O=C1CN[C@H](C(=O)O)C1 6009AB [1,0,0,1,0,0|2,0,0]=4 75 B9R1.35 O=C1CN[C@H](C(=O)O)C1 8316AF [1,0,0,1,0,0|2,0,0]=4 76 B9R1.69 NC1CCC(=O)NC1=O 9455AJ [1,0,0,1,0,0|1,0,0]=3 77 B9R1.69 N[C@@H]1CCC(=O)NC1=O 8996AH [1,0,0,1,0,0|1,0,0]=3 78 B9R1.163 NC1(C(=O)O)CCCC1 Z5998 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O 0769AC [1,0,0,1,0,0|0,0,0]=2 80 B11R1.175 O=C(O)[C@H]1CC[C@H](C(=O)O)O1 Y4141 [0,0,0,1,0,1|1,0,0]=3 81 B11R1.22 COC(=O)[C@@H]1CNC(=O)CN1 3276AA [0,1,0,1,0,0|2,0,0]=4 82 B7R0.2 N[C@@H](CO)CC(=O)O 4626AA [1,0,0,0,1,0|0,0,1]=3 83 B7R0.16 O=C(O)C(Cl)C(=O)O 8949AB [0,0,0,0,2,0|1,0,0]=3 84 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O 7554AF [0,0,0,0,0,2|2,0,0]=4 85 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O M607 [0,0,0,0,0,2|2,0,0]=4 86 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O X4045 [0,0,0,0,0,2|2,0,0]=4 87 B11R0.29 NC(=S)NCCC[C@H](N)C(=O)O 1840AH [0,0,0,0,0,2|1,1,0]=4