0 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,0,0,0,0,0|2,0,0]=2 4 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,0,0,0,0,0|0,0,1]=1 6 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,0,0,0,0,0|0,0,2]=2 7 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,0,0,0,0,0|1,0,0]=1 8 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,0,0,0,0,0|0,0,1]=1 9 B8R0.8 CCCCC(N)C(=O)N CDS003890 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.8 NCCCC(N)C(=O)O S594881 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.9 CC(=NO)CCC(=O)O S354201 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.28 CC(=O)COCC(=O)C S38912 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.28 N=C(N)SCCC(=O)O S351814 [1,0,0,0,0,0|3,0,0]=4 20 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,0,0,0,0,0|1,0,0]=2 21 B8R0.28 NC(=O)COCC(=O)N PH008890 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.28 NC(=O)COCC(=O)O CBR00075 [1,0,0,0,0,0|2,0,0]=3 23 B8R0.28 NC(=O)CSCC(=O)N S365033 [1,0,0,0,0,0|3,0,0]=4 24 B8R0.28 NC(=O)CSCC(=O)O EME00128 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.28 NC(=S)SCCC(=O)O S347884 [1,0,0,0,0,0|2,1,0]=4 26 B10R0.13 CC(CC(=O)O)C(C)C(=O)O S408042 [0,1,0,0,0,0|1,0,0]=2 27 B10R0.43 CC(=O)CCC(C)(C)C(=O)O PH007646 [0,1,0,0,0,0|2,0,0]=3 28 B10R0.57 COC(=O)[C@@H](N)CCC(=O)N CDS003704 [0,1,0,0,0,0|1,0,0]=2 29 B10R0.84 CCC(NCC(=O)O)C(=O)O PH007338 [0,1,0,0,0,0|2,0,0]=3 30 B10R0.93 CC(CC(C)C(=O)O)C(=O)O R179523 [0,1,0,0,0,0|1,0,0]=2 31 B10R0.93 C[C@@H](C[C@@H](C)C(=O)O)C(=O)O T257133 [0,1,0,0,0,0|1,0,0]=2 32 B10R0.93 NC(CC(F)C(=O)O)C(=O)O R261505 [0,1,0,0,0,0|0,0,0]=1 33 B10R0.93 NC(CC(N)C(=O)O)C(=O)O S112348 [0,1,0,0,0,0|0,0,0]=1 34 B10R1.13 O=C1CCC(=NN1)C(=O)O PH011086 [0,0,0,1,0,0|1,0,2]=4 35 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,0,0,1,0,0|2,0,1]=4 36 B10R1.58 CN1CC(CC1=O)C(=O)O PH009903 [0,0,0,1,0,0|3,0,0]=4 37 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,0,0,0,1,0|1,0,2]=4 38 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,0,0,0,1,0|2,0,0]=3 39 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,0,0,0,1,0|3,0,0]=4 40 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,0,0,0,1,0|2,0,1]=4 41 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,0,0,0,1,0|2,0,1]=4 42 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,0,0,0,1,0|2,0,0]=3 43 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,0,0,0,1,0|0,0,2]=3 44 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,0,0,0,1,0|0,0,2]=3 45 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,0,0,0,1,0|1,0,2]=4 46 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,0,0,0,1,0|2,0,0]=3 47 B10R0.96 C/C(=N\C(=O)N)/CCC(=O)O R257737 [0,0,0,0,0,1|2,0,1]=4 48 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,0,0,0,0,1|1,0,0]=2 49 B10R0.98 CC(SCCC(=O)O)C(=O)O PH010075 [0,0,0,0,0,1|1,0,0]=2 50 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,0,0,0,0,1|0,0,0]=1 51 B7R0.4 C=CCOCC(=O)O CDS023318 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|2,0,0]=4 53 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [2,0,0,0,0,0|0,0,2]=4 58 B7R0.5 C(=O)NC(C)C(=O)O L159670 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.5 CC(=O)C(Cl)CCO S561894 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.5 CC(OC=O)C(=O)O PH007044 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|1,0,0]=3 62 B7R0.6 NC(=O)NCC(=O)O L100056 [2,0,0,0,0,0|1,0,1]=4 63 B7R0.6 O=C(O)CCC(=O)O S427594 [2,0,0,0,0,0|1,0,1]=4 64 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [1,1,0,0,0,0|0,0,1]=3 65 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.1 COC(=O)CSCC(=O)C PH010376 [1,1,0,0,0,0|2,0,0]=4 67 B9R0.1 NCC(=O)NCCC(=O)O S601128 [1,1,0,0,0,0|2,0,0]=4 68 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [1,1,0,0,0,0|0,0,1]=3 69 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [1,1,0,0,0,0|2,0,0]=4 71 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [1,1,0,0,0,0|1,0,1]=4 72 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,1,0,0,1,0|2,0,0]=4 73 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,1,0,0,1,0|2,0,0]=4 74 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,1,0,0,1,0|1,0,0]=3 75 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,1,0,0,1,0|1,0,0]=3 76 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,0,0,1,0|0,0,0]=2 77 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,1,0,0,1,0|1,0,0]=3 78 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,1,0,0,1,0|1,0,0]=3 79 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,1,0,0,1,0|1,0,0]=3 80 B11R0.143 COC(CCC(=O)O)CC(=O)O S964581 [0,1,0,0,0,1|1,0,0]=3 81 B11R0.232 CC(C)(CCC(=O)O)CC(=O)O T205397 [0,1,0,0,0,1|1,0,0]=3 82 B11R0.109 C=C(CCCC(=O)OC)C(=O)O T284890 [0,1,0,0,0,1|1,0,1]=4 83 B11R0.150 O=C(O)C(Br)CCC(Br)C(=O)O S631221 [0,1,0,0,0,1|1,0,0]=3 84 B11R0.308 CC(OP(=O)(O)O)C(N)C(=O)O S365068 [0,2,0,0,0,0|2,0,0]=4 85 B11R0.120 COC(=O)CCC(Br)C(=O)OC PH016114 [0,2,0,0,0,0|1,0,0]=3 86 B11R0.120 COC(=O)CCC(N)C(=O)OC S338427 [0,2,0,0,0,0|0,0,0]=2 87 B11R0.141 [C@H](N)(CSC(=O)NCC)C(=O)O S451924 [0,2,0,0,0,0|2,0,0]=4 88 B11R0.302 CCS(=O)(=O)CCC(N)C(=O)O S783552 [0,2,0,0,0,0|1,0,1]=4 89 B11R0.28 CN(C)C(CCC(=O)O)C(=O)O PH009017 [0,2,0,0,0,0|0,0,0]=2 90 B11R0.275 CCC(CC(N)C(=O)O)C(=O)O S805807 [0,2,0,0,0,0|0,0,0]=2 91 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,1]=4 92 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [1,0,0,1,0,0|1,0,0]=3 96 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [1,0,0,1,0,0|0,0,0]=2 97 B11R1.75 O=C(O)CCC1CCC(=O)N1 PH009802 [0,0,0,1,0,1|2,0,0]=4 98 B11R1.645 CC1=CC(=O)OC1CC(=O)O PH001947 [0,0,0,1,0,1|1,0,1]=4 99 B11R1.740 O=C(O)CC1CC1CC(=O)O R154652 [0,0,0,1,0,1|1,0,0]=3 100 B11R1.80 CC(=O)CC1CC(C(=O)O1)C T161233 [0,0,0,1,0,1|2,0,0]=4 101 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,0,0,1,0,1|0,0,0]=2 102 B11R1.90 O=C(O)CCC1NCCC1=O R150029 [0,1,0,1,0,0|1,0,0]=3 103 B11R1.866 COC(=O)C1CCS(=O)(=O)N1 PH015984 [0,1,0,1,0,0|1,0,1]=4 104 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,0,0,0,1,0|1,0,1]=4 105 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,0,0,0,1,0|0,0,1]=3 106 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,0,0,0,2,0|1,0,0]=3 107 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,0,0,0,0,1|1,0,1]=4 108 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [1,0,0,0,0,1|1,0,0]=3 109 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [1,0,0,0,0,1|0,0,0]=2 110 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [1,0,0,0,0,1|0,0,2]=4 111 B11R0.85 CC(=O)OCC(C)CCC(=O)O PH015210 [0,0,0,0,0,2|2,0,0]=4 112 B11R0.85 CC(CCC(=O)O)CCC(=O)O PH008911 [0,0,0,0,0,2|1,0,0]=3 113 B11R0.85 NC(CCC(=O)O)CCC(=O)O PH007833 [0,0,0,0,0,2|0,0,0]=2 114 B11R0.29 N=C(N)NOCCC(N)C(=O)O R415804 [0,0,0,0,0,2|2,0,0]=4 115 B11R0.29 NC(=O)NCCCC(N)C(=O)O S679089 [0,0,0,0,0,2|1,0,0]=3 116 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O CDS023113 [0,0,0,0,0,2|1,0,0]=3 117 B11R0.29 NC(CSCCC(=O)O)C(=O)O PH008545 [0,0,0,0,0,2|0,0,0]=2 118 B11R0.29 [C@H](N)(CCCNC(=N)N)C(=O)O S358053 [0,0,0,0,0,2|2,0,0]=4