0 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,0,0,0,0,0|0,0,0]=0 2 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,0,0,0,0,0|0,0,0]=0 3 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,0,0,0,0,0|0,0,0]=0 4 B9R0.7 O=C(O)CCC(=O)C(=O)O SBB056419 [0,0,0,0,0,0|1,0,1]=2 5 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,0,0,0,0,0|2,0,0]=2 6 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,0,0,0,0,0|3,0,0]=3 7 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,0,0,0,0,0|3,0,0]=3 8 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,0,0,0,0,0|1,0,0]=1 9 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.8 CCCCC(C)C(=O)O SBB072714 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.8 CCCCC(N)C(C)=O SBB014561 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.8 NCCCC(N)C(=O)O SBB047988 [1,0,0,0,0,0|1,0,1]=3 14 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.28 CC(C)CCCC(=O)O SBB072713 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [1,0,0,0,0,0|3,0,0]=4 20 B8R0.28 NC(=O)COCC(=O)O SBB046438 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.28 NC(=O)CSCC(N)=O SBB058334 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [1,0,0,0,0,0|0,0,0]=1 23 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [1,0,0,0,0,0|1,0,0]=2 24 B8R0.28 O=C(O)COCC(=O)O SBB058774 [1,0,0,0,0,0|1,0,0]=2 25 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.28 O=C([O-])COCC(=O)O SBB060676 [1,0,0,0,0,0|1,0,1]=3 27 B8R0.28 OC(=O)CCCN(C)C SBB005767 [1,0,0,0,0,0|3,0,0]=4 28 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [1,0,0,0,0,0|3,0,0]=4 29 B10R0.43 CC(C)(CCC(=O)O)C(=O)O SBB008199 [0,1,0,0,0,0|1,0,0]=2 30 B10R0.82 COC(=O)CC[C@H](N)C(=O)O SBB006716 [0,1,0,0,0,0|0,0,0]=1 31 B10R0.82 NCC(O)CCC(N)C(=O)O SBB003558 [0,1,0,0,0,0|1,0,1]=3 32 B10R0.82 NCC(O)CCC(N)C(=O)O SBB071710 [0,1,0,0,0,0|1,0,1]=3 33 B10R0.92 CS(=N)(=O)CCC(N)C(=O)O SBB049569 [0,1,0,0,0,0|2,0,0]=3 34 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O SBB065742 [0,1,0,0,0,0|1,0,1]=3 35 B10R0.92 NC(COP(=O)(O)O)C(=O)O SBB000251 [0,1,0,0,0,0|2,0,0]=3 36 B10R0.93 NC(CC(F)C(=O)O)C(=O)O SBB087877 [0,1,0,0,0,0|0,0,0]=1 37 B10R1.13 O=C(O)C1CCC(O)CC1 SBB007787 [0,0,0,1,0,0|2,0,1]=4 38 B10R1.13 O=C1CCC(C(=O)O)=NN1 SBB016624 [0,0,0,1,0,0|1,0,2]=4 39 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,0,0,1,0,0|2,0,0]=3 40 B10R1.58 CN1CC(C(=O)O)CC1=O SBB013855 [0,0,0,1,0,0|3,0,0]=4 41 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 SBB010446 [0,0,0,1,0,0|2,0,1]=4 42 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,1,0|2,0,0]=3 43 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,0,0,0,1,0|3,0,0]=4 44 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,0,0,1,0|2,0,1]=4 45 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [0,0,0,0,1,0|1,0,0]=2 46 B8R0.23 C\C(=C\C(=O)O)C(=O)O SBB065853 [0,0,0,0,1,0|1,0,2]=4 47 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,0,0,1,0|1,0,0]=2 48 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,0,0,1,0|1,0,0]=2 49 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,0,0,1,0|0,0,0]=1 50 B8R0.23 O=C(O)CC(=O)C(=O)O SBB065751 [0,0,0,0,1,0|1,0,1]=3 51 B8R0.23 O=C(O)CC(Cl)C(=O)O SBB065943 [0,0,0,0,1,0|1,0,0]=2 52 B8R0.23 O=C(O)CC(S)C(=O)O SBB058850 [0,0,0,0,1,0|1,0,0]=2 53 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SBB063599 [0,0,0,0,1,0|1,0,0]=2 54 B8R0.23 O=C(O)C[C@H](O)C(=O)O SBB058687 [0,0,0,0,1,0|1,0,0]=2 55 B10R0.98 NC(CCCC(=O)O)C(=O)O SBB000133 [0,0,0,0,0,1|0,0,0]=1 56 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O SBB015059 [0,0,0,0,0,1|0,0,0]=1 57 B7R0.4 C#CCCCC(=O)O SBB009090 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.4 CCCCCC(=O)O SBB053586 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.4 NCCCCC(=O)O SBB061559 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.4 O=C(O)CCCCBr SBB061343 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.4 O=C(O)CCCCCl SBB061215 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.5 CC(NC=O)C(=O)O SBB047145 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.5 CCCC(Br)C(=O)O SBB065976 [2,0,0,0,0,0|1,0,1]=4 64 B7R0.5 CCCC(C)C(=O)O SBB065915 [2,0,0,0,0,0|1,0,1]=4 65 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [2,0,0,0,0,0|0,0,1]=3 66 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [2,0,0,0,0,0|1,0,1]=4 67 B7R0.5 NC(CCO)C(=O)O SBB065734 [2,0,0,0,0,0|0,0,0]=2 68 B7R0.5 NC(CCS)C(=O)O SBB065757 [2,0,0,0,0,0|0,1,0]=3 69 B7R0.5 NCCC(N)C(=O)O SBB053580 [2,0,0,0,0,0|1,0,0]=3 70 B7R0.5 NCCC(N)C(=O)O SBB066000 [2,0,0,0,0,0|1,0,0]=3 71 B7R0.5 NCCC(O)C(=O)O SBB066010 [2,0,0,0,0,0|2,0,0]=4 72 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [2,0,0,0,0,0|1,0,0]=3 73 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [2,0,0,0,0,0|0,0,1]=3 74 B7R0.6 CC(=O)CCC(=O)O SBB040561 [2,0,0,0,0,0|1,0,1]=4 75 B7R0.6 CC(C)CCC(=O)O SBB065829 [2,0,0,0,0,0|1,0,1]=4 76 B7R0.6 O=C(O)CCC(=O)O SBB040562 [2,0,0,0,0,0|1,0,1]=4 77 B9R0.8 COC(=O)C(N)CCCN SBB072642 [1,1,0,0,0,0|1,0,1]=4 78 B9R0.8 COC(=O)C(N)CCSC SBB003548 [1,1,0,0,0,0|2,0,0]=4 79 B9R0.8 N[C@@H](CCSC)C(=O)OC SBB005764 [1,1,0,0,0,0|2,0,0]=4 80 B9R0.47 NCCCC[C@@H](N)C(=O)O SBB003731 [1,1,0,0,0,0|1,0,1]=4 81 B9R0.47 NCCCC[C@@H](N)C(=O)O SBB062859 [1,1,0,0,0,0|1,0,1]=4 82 B9R0.47 NCCCC[C@H](N)C(=O)O SBB062982 [1,1,0,0,0,0|1,0,1]=4 83 B9R0.1 COC(=O)CCCC(=O)Cl SBB067933 [1,1,0,0,0,0|1,0,0]=3 84 B9R0.1 COC(=O)CCCC(=O)O SBB007943 [1,1,0,0,0,0|0,0,0]=2 85 B9R0.1 COC(=O)CCC[N+](=O)[O-] SBB013240 [1,1,0,0,0,0|1,0,1]=4 86 B9R0.53 CC(CC(=O)O)CC(=O)O SBB069122 [1,1,0,0,0,0|0,0,0]=2 87 B9R0.53 CN(CC(=O)O)CC(=O)O SBB053605 [1,1,0,0,0,0|1,0,0]=3 88 B9R0.53 O=C(O)CC(=O)CC(=O)O SBB065807 [1,1,0,0,0,0|0,0,1]=3 89 B9R0.53 O=C(O)CS(=O)CC(=O)O SBB300904 [1,1,0,0,0,0|1,0,0]=3 90 B9R0.56 O=C(O)CNCP(=O)(O)O SBB067284 [1,1,0,0,0,0|2,0,0]=4 91 B9R0.11 CC(C)(CC(=O)O)C(=O)O SBB061664 [0,1,0,0,1,0|1,0,0]=3 92 B9R0.11 O=C(O)CC(F)(F)C(=O)O SBB086955 [0,1,0,0,1,0|1,0,0]=3 93 B9R0.57 OC(=O)[C@@H](CS(=O)(=O)O)N SBB006733 [0,1,0,0,1,0|1,0,0]=3 94 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,1,0,0,1,0|0,0,0]=2 95 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O SBB067067 [0,1,0,0,1,0|1,0,0]=3 96 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB060885 [0,1,0,0,1,0|1,0,0]=3 97 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB067123 [0,1,0,0,1,0|1,0,0]=3 98 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O SBB065766 [0,1,0,0,1,0|1,0,0]=3 99 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O SBB065802 [0,1,0,0,1,0|1,0,0]=3 100 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC SBB058154 [0,2,0,0,0,0|0,0,0]=2 101 B9R1.6 O=C(O)C1CCCOC1 SBB014997 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.6 O=C(O)C1CCSCN1 SBB014841 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.6 O=C(O)[C@@H]1CCCCN1 SBB006732 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.6 OC(=O)C1CC=CCC1 SBB006583 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.35 O=C(O)[C@@H]1CSC(=S)N1 SBB053161 [1,0,0,1,0,0|1,1,0]=4 106 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [1,0,0,1,0,0|1,0,0]=3 107 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [1,0,0,1,0,0|0,0,0]=2 108 B9R1.35 O=C1N[C@H](C(=O)O)CS1 SBB004097 [1,0,0,1,0,0|1,0,0]=3 109 B9R1.112 N[C@@H](CC1CC1)C(=O)O SBB065934 [1,0,0,1,0,0|1,0,1]=4 110 B9R1.163 CC1(C(=O)O)CCCO1 SBB012745 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.163 OC(=O)C1(N)CCCC1 SBB004230 [1,0,0,1,0,0|1,0,1]=4 112 B11R1.75 O=C(O)CCC1CCC(=O)N1 SBB301699 [0,0,0,1,0,1|2,0,0]=4 113 B11R1.90 O=C(O)CCC1CCOC1=O SBB051506 [0,1,0,1,0,0|1,0,0]=3 114 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,0,0,2,0|1,0,1]=4 115 B9R0.55 CC(=O)CCCCC(=O)O SBB068339 [1,0,0,0,0,1|1,0,0]=3 116 B9R0.55 CC(=O)CCCOC(C)=O SBB001556 [1,0,0,0,0,1|2,0,0]=4 117 B9R0.55 CC(=O)NCCCC(=O)O SBB028464 [1,0,0,0,0,1|1,0,0]=3 118 B9R0.55 NC(=O)CCCCC(N)=O SBB040916 [1,0,0,0,0,1|2,0,0]=4 119 B9R0.55 NC(=O)NCCCC(=O)O SBB027988 [1,0,0,0,0,1|1,0,0]=3 120 B9R0.55 O=C(Cl)CCCCC(=O)Cl SBB058892 [1,0,0,0,0,1|2,0,0]=4 121 B9R0.55 O=C(O)CCCCC(=O)O SBB040846 [1,0,0,0,0,1|0,0,0]=2 122 B11R0.29 N=C(N)NCCCC(N)C(=O)O SBB066175 [0,0,0,0,0,2|2,0,0]=4 123 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O SBB003441 [0,0,0,0,0,2|2,0,0]=4 124 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O SBB012372 [0,0,0,0,0,2|2,0,0]=4 125 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O SBB067303 [0,0,0,0,0,2|2,0,0]=4 126 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O SBB012374 [0,0,0,0,0,2|1,0,0]=3