0 B9R0.7 CC(S)C(=O)NCC(=O)O SBB057668 [0,0,0,0,0,0|2,1,1]=4 1 B9R0.7 CN(C)C(=O)CCC(=O)O SBB008073 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,0,0,0,0,0|1,0,1]=2 4 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,0,0,0,0,0|1,0,1]=2 5 B9R0.7 O=C(O)CCC(=O)C(=O)O SBB056419 [0,0,0,0,0,0|0,0,0]=0 6 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.8 CCCCC(=O)C(C)=O SBB008584 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.9 CNC(=O)CCC(=O)O SBB007999 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.9 COC(=O)CCC(=O)O SBB061270 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [1,0,0,0,0,0|1,0,1]=3 14 B8R0.9 NCC(=O)NCC(=O)O SBB067231 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.28 NC(=O)COCC(=O)O SBB046438 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [1,0,0,0,0,0|0,0,1]=2 19 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [1,0,0,0,0,0|1,0,1]=3 20 B8R0.28 O=C(O)COCC(=O)O SBB058774 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [1,0,0,0,0,0|1,0,1]=3 22 B8R0.28 O=C([O-])COCC(=O)O SBB060676 [1,0,0,0,0,0|1,0,2]=4 23 B10R0.43 CC(C)(CCC(=O)O)C(=O)O SBB008199 [0,1,0,0,0,0|1,0,1]=3 24 B10R0.82 COC(=O)CC[C@H](N)C(=O)O SBB006716 [0,1,0,0,0,0|1,0,1]=3 25 B10R0.93 NC(CC(F)C(=O)O)C(=O)O SBB087877 [0,1,0,0,0,0|1,0,1]=3 26 B10R1.13 O=C1CCC(C(=O)O)=NN1 SBB016624 [0,0,0,1,0,0|2,0,0]=3 27 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,0,0,1,0,0|2,0,1]=4 28 B10R1.13 OC(=O)C1=COC(=O)C=C1 SBB004170 [0,0,0,1,0,0|1,0,2]=4 29 B10R1.58 CN1CC(C(=O)O)CC1=O SBB013855 [0,0,0,1,0,0|3,0,0]=4 30 B8R0.23 C=C(NC(C)=O)C(=O)O SBB072716 [0,0,0,0,1,0|3,0,0]=4 31 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,1,0|2,0,1]=4 32 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [0,0,0,0,1,0|1,0,1]=3 33 B8R0.23 C\C(=C\C(=O)O)C(=O)O SBB065853 [0,0,0,0,1,0|1,0,1]=3 34 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,0,0,1,0|2,0,1]=4 35 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,0,0,1,0|2,0,1]=4 36 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,0,0,1,0|1,0,1]=3 37 B8R0.23 O=C(O)CC(=O)C(=O)O SBB065751 [0,0,0,0,1,0|0,0,0]=1 38 B8R0.23 O=C(O)CC(Cl)C(=O)O SBB065943 [0,0,0,0,1,0|1,0,1]=3 39 B8R0.23 O=C(O)CC(S)C(=O)O SBB058850 [0,0,0,0,1,0|0,1,1]=3 40 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SBB063599 [0,0,0,0,1,0|1,0,1]=3 41 B8R0.23 O=C(O)C[C@H](O)C(=O)O SBB058687 [0,0,0,0,1,0|0,0,2]=3 42 B10R0.96 CN(C)NC(=O)CCC(=O)O SBB057747 [0,0,0,0,0,1|3,0,0]=4 43 B10R0.96 NC(=O)NC(=O)\C=C/C(=O)O SBB028330 [0,0,0,0,0,1|1,0,2]=4 44 B10R0.98 NC(CCCC(=O)O)C(=O)O SBB000133 [0,0,0,0,0,1|1,0,1]=3 45 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O SBB015059 [0,0,0,0,0,1|1,0,1]=3 46 B7R0.5 NC(CCO)C(=O)O SBB065734 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.6 CC(=O)CCC(=O)O SBB040561 [2,0,0,0,0,0|0,0,1]=3 48 B7R0.6 CC(=O)CCC(C)=O SBB040811 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.6 CC(=O)NCC(=O)O SBB036034 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.6 O=C(Cl)CCC(=O)Cl SBB061367 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.6 O=C(O)C#CC(=O)O SBB059645 [2,0,0,0,0,0|0,0,2]=4 52 B7R0.6 O=C(O)CCC(=O)O SBB040562 [2,0,0,0,0,0|0,0,0]=2 53 B7R0.6 O=C(O)\C=C/C(=O)O SBB040567 [2,0,0,0,0,0|0,0,2]=4 54 B7R0.6 O=C(O)\C=C\C(=O)O SBB008547 [2,0,0,0,0,0|0,0,2]=4 55 B9R0.23 O=C(O)CC(Br)C(=O)CBr SBB074340 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.24 COC(=O)CCC(=O)OC SBB040934 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.1 COC(=O)CCCC(=O)Cl SBB067933 [1,1,0,0,0,0|1,0,1]=4 58 B9R0.1 COC(=O)CCCC(=O)O SBB007943 [1,1,0,0,0,0|0,0,1]=3 59 B9R0.53 CC(CC(=O)O)CC(=O)O SBB069122 [1,1,0,0,0,0|0,0,1]=3 60 B9R0.53 CN(CC(=O)O)CC(=O)O SBB053605 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.53 O=C(O)CC(=O)CC(=O)O SBB065807 [1,1,0,0,0,0|0,0,2]=4 62 B9R0.53 O=C(O)CS(=O)CC(=O)O SBB300904 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.11 CC(C)(CC(=O)O)C(=O)O SBB061664 [0,1,0,0,1,0|1,0,1]=4 64 B9R0.11 O=C(O)CC(F)(F)C(=O)O SBB086955 [0,1,0,0,1,0|1,0,1]=4 65 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,1,0,0,1,0|1,0,1]=4 66 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O SBB067067 [0,1,0,0,1,0|1,0,1]=4 67 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB060885 [0,1,0,0,1,0|0,0,2]=4 68 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB067123 [0,1,0,0,1,0|0,0,2]=4 69 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O SBB065766 [0,1,0,0,1,0|0,0,2]=4 70 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O SBB065802 [0,1,0,0,1,0|0,1,1]=4 71 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC SBB058154 [0,2,0,0,0,0|1,0,1]=4 72 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [1,0,0,1,0,0|1,0,1]=4 73 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.49 O=C1CCC(=O)COC1 SBB000058 [1,0,0,1,0,0|1,0,1]=4 75 B11R1.74 O=C1CC(=O)CC(C(=O)O)C1 SBB051442 [0,0,0,1,0,1|1,0,0]=3 76 B11R1.74 O=C1CC(C(=O)O)NC(=O)N1 SBB067412 [0,0,0,1,0,1|1,0,0]=3 77 B11R1.75 O=C(O)CCC1=CC(=O)NO1 SBB014903 [0,0,0,1,0,1|1,0,1]=4 78 B11R1.75 O=C(O)CCC1=NNC(=O)N1 SBB116033 [0,0,0,1,0,1|2,0,0]=4 79 B11R1.645 N=C1NC(=O)C(CC(=O)O)S1 SBB010564 [0,0,0,1,0,1|1,1,0]=4 80 B11R1.645 O=C(Cl)CC1SC(=O)NC1=O SBB009657 [0,0,0,1,0,1|1,1,0]=4 81 B11R1.645 O=C(O)CC1CC(=O)OC1=O SBB002791 [0,0,0,1,0,1|1,0,0]=3 82 B11R1.645 O=C(O)CC1NC(=O)NC1=O SBB006734 [0,0,0,1,0,1|1,0,0]=3 83 B11R1.645 O=C(O)CC1SC(=O)NC1=O SBB009652 [0,0,0,1,0,1|0,1,0]=3 84 B11R1.645 O=C(O)CN1CC(=O)NC1=O SBB027625 [0,0,0,1,0,1|2,0,0]=4 85 B11R1.22 COC(=O)C1=NNC(=O)CC1 SBB079247 [0,1,0,1,0,0|2,0,0]=4 86 B11R1.90 O=C(O)CCC1CCOC1=O SBB051506 [0,1,0,1,0,0|1,0,1]=4 87 B9R0.55 CC(=O)CCCCC(=O)O SBB068339 [1,0,0,0,0,1|1,0,1]=4 88 B9R0.55 CC(=O)NCCCC(=O)O SBB028464 [1,0,0,0,0,1|1,0,1]=4 89 B9R0.55 NC(=O)NCCCC(=O)O SBB027988 [1,0,0,0,0,1|1,0,1]=4 90 B9R0.55 O=C(O)CCCCC(=O)O SBB040846 [1,0,0,0,0,1|0,0,1]=3 91 B9R0.55 O=C(O)\C=C\C=C\C(=O)O SBB056770 [1,0,0,0,0,1|0,0,2]=4 92 B11R0.85 O=C(O)CSC(=S)SCC(=O)O SBB000667 [0,0,0,0,0,2|1,1,0]=4