0 B7R0.6 CC(=O)CCC(=O)O SBB040561 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(=O)CCC(C)=O SBB040811 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(=O)NCC(=O)O SBB036034 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.6 CC(=O)NNC(C)=O SBB067157 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.6 CC(C)CCC(=O)O SBB065829 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 N=C(N)NCC(=O)O SBB028198 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.6 NC(=O)NNC(N)=O SBB111699 [0,0,0,0,0,0|4,0,0]=4 7 B7R0.6 NC(=O)\C=C/C(=O)O SBB007773 [0,0,0,0,0,0|1,0,2]=3 8 B7R0.6 NC(=O)\C=C\C(N)=O SBB000043 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.6 NC(=S)NCC(=O)O SBB057116 [0,0,0,0,0,0|2,1,0]=3 10 B7R0.6 O=C(Cl)CCC(=O)Cl SBB061367 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.6 O=C(O)C#CC(=O)O SBB059645 [0,0,0,0,0,0|0,0,2]=2 12 B7R0.6 O=C(O)CCC(=O)O SBB040562 [0,0,0,0,0,0|0,0,0]=0 13 B7R0.6 O=C(O)\C=C/C(=O)O SBB040567 [0,0,0,0,0,0|0,0,2]=2 14 B7R0.6 O=C(O)\C=C\C(=O)O SBB008547 [0,0,0,0,0,0|0,0,2]=2 15 B7R0.6 O=C([O-])C#CC(=O)O SBB008993 [0,0,0,0,0,0|0,0,3]=3 16 B6R0.4 C#CCCC(=O)O SBB009121 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.4 C=CCCC(=O)O SBB061214 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.4 C=CCCC(C)=O SBB009089 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 CC(=O)NCCO SBB007954 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CCCCC(=O)O SBB053585 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.4 CCCCC(C)=O SBB061262 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 CCCCC(N)=O SBB028169 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CCOCC(=O)O SBB069120 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.4 CCSCC(=O)O SBB047288 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.4 CNCCC(N)=O SBB080375 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.4 NCCCC(=O)O SBB028179 [1,0,0,0,0,0|1,0,1]=3 27 B6R0.4 O=C(Cl)CCCCl SBB060894 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.4 O=C(O)CCCBr SBB065986 [1,0,0,0,0,0|1,0,1]=3 29 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.9 CNC(=O)CCC(=O)O SBB007999 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.9 COC(=O)CCC(=O)O SBB061270 [0,1,0,0,0,0|0,0,0]=1 32 B8R0.9 COC(=O)\C=C\C(=O)O SBB065854 [0,1,0,0,0,0|0,0,2]=3 33 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [0,1,0,0,0,0|1,0,0]=2 34 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.9 NCC(=O)NCC(=O)O SBB067231 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.9 OC(=O)\C=C/C(=O)NC SBB005847 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.23 C=C(NC(C)=O)C(=O)O SBB072716 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [0,1,0,0,0,0|0,0,0]=1 43 B8R0.23 CN(CC(=O)O)C(=N)N SBB028240 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.23 CN(CC(=O)O)C(=N)N SBB067296 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.23 C\C(=C\C(=O)O)C(=O)O SBB065853 [0,1,0,0,0,0|0,0,2]=3 46 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,1,0,0,0,0|0,0,0]=1 49 B8R0.23 O=C(O)CC(=O)C(=O)O SBB065751 [0,1,0,0,0,0|0,0,1]=2 50 B8R0.23 O=C(O)CC(Cl)C(=O)O SBB065943 [0,1,0,0,0,0|0,0,0]=1 51 B8R0.23 O=C(O)CC(S)C(=O)O SBB058850 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SBB063599 [0,1,0,0,0,0|0,0,0]=1 53 B8R0.23 O=C(O)C[C@H](O)C(=O)O SBB058687 [0,1,0,0,0,0|0,0,0]=1 54 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.29 CS(=O)(=O)NCC(=O)O SBB049984 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.29 O=C(O)CCC(F)(F)F SBB051072 [0,1,0,0,0,0|2,0,1]=4 57 B8R1.3 CC1=NNC(=O)CC1 SBB043888 [0,0,0,1,0,0|3,0,0]=4 58 B8R1.3 O=C1CCC(=O)CC1 SBB059391 [0,0,0,1,0,0|2,0,0]=3 59 B8R1.3 O=C1CCC(O)CC1 SBB056283 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.3 O=C1CNC(=O)CN1 SBB079702 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [0,0,0,1,0,0|2,0,0]=3 62 B8R1.23 O=C1CC(C(=O)O)C1 SBB053464 [0,0,0,1,0,0|1,0,0]=2 63 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,0,0|2,0,1]=4 64 B6R0.2 CC(=O)CC(C)=O SBB009914 [0,0,0,0,1,0|2,0,0]=3 65 B6R0.2 CC(=O)CC(N)=O SBB061675 [0,0,0,0,1,0|2,0,0]=3 66 B6R0.2 CC(C)=CC(=O)O SBB065769 [0,0,0,0,1,0|2,0,1]=4 67 B6R0.2 CC(O)CC(=O)O SBB065815 [0,0,0,0,1,0|1,0,1]=3 68 B6R0.2 CN(C)CC(=O)O SBB065779 [0,0,0,0,1,0|3,0,0]=4 69 B6R0.2 NC(=O)CC(=O)O SBB049982 [0,0,0,0,1,0|1,0,0]=2 70 B6R0.2 NC(=O)CC(N)=O SBB044920 [0,0,0,0,1,0|2,0,0]=3 71 B6R0.2 NC(=O)C[N+](=O)[O-] SBB000037 [0,0,0,0,1,0|2,0,1]=4 72 B6R0.2 O=C(Cl)CC(=O)Cl SBB060017 [0,0,0,0,1,0|2,0,0]=3 73 B6R0.2 O=C(O)CC(=O)O SBB040552 [0,0,0,0,1,0|0,0,0]=1 74 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [0,0,0,0,1,0|3,0,0]=4 75 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [0,0,0,0,0,1|1,0,0]=2 76 B8R0.28 CC(=O)OCOC(C)=O SBB061325 [0,0,0,0,0,1|3,0,0]=4 77 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,0,0,0,0,1|2,0,1]=4 78 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [0,0,0,0,0,1|2,0,0]=3 79 B8R0.28 NC(=O)COCC(=O)O SBB046438 [0,0,0,0,0,1|1,0,0]=2 80 B8R0.28 NC(=O)CSCC(N)=O SBB058334 [0,0,0,0,0,1|2,0,0]=3 81 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [0,0,0,0,0,1|0,0,0]=1 82 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [0,0,0,0,0,1|0,0,0]=1 83 B8R0.28 O=C(O)COCC(=O)O SBB058774 [0,0,0,0,0,1|0,0,0]=1 84 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [0,0,0,0,0,1|0,0,0]=1 85 B8R0.28 O=C([O-])COCC(=O)O SBB060676 [0,0,0,0,0,1|0,0,1]=2 86 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,0,0,0,0,1|3,0,0]=4 87 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,0,0,0,0,1|3,0,0]=4 88 B5R0.1 C#CCC(=O)O SBB116169 [2,0,0,0,0,0|0,0,2]=4 89 B5R0.1 CCCC(=O)Cl SBB040624 [2,0,0,0,0,0|1,0,1]=4 90 B5R0.1 COCC(=O)O SBB061376 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.1 CSCC(=O)O SBB053570 [2,0,0,0,0,0|1,0,1]=4 92 B5R0.1 O=C(O)CCBr SBB065770 [2,0,0,0,0,0|1,0,0]=3 93 B5R0.1 O=C(O)CCCl SBB069140 [2,0,0,0,0,0|1,0,0]=3 94 B7R0.2 CCC(C)CC(=O)O SBB008180 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.3 NNC(=O)CCCO SBB028199 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.4 C#CCCCC(=O)O SBB009090 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.4 CCCCCC(=O)O SBB053586 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.4 CCOCCC(=O)O SBB053607 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.4 NCCCCC(=O)O SBB061559 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.4 O=C(O)CCCCBr SBB061343 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.4 O=C(O)CCCCCl SBB061215 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.4 OC(=O)C\C=C/CC SBB006610 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.5 CC(NC=O)C(=O)O SBB047145 [1,1,0,0,0,0|1,0,0]=3 105 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.5 NC(CCO)C(=O)O SBB065734 [1,1,0,0,0,0|0,0,1]=3 110 B7R0.5 NC(CCS)C(=O)O SBB065757 [1,1,0,0,0,0|0,1,1]=4 111 B7R0.5 NCCC(N)C(=O)O SBB053580 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.5 NCCC(N)C(=O)O SBB066000 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.5 NCCC(O)C(=O)O SBB066010 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [1,1,0,0,0,0|1,0,0]=3 116 B7R0.9 CC(C)(O)CC(=O)O SBB053604 [0,1,0,0,1,0|1,0,1]=4 117 B7R0.16 CC(=O)C(Cl)C(C)=O SBB058797 [0,1,0,0,1,0|2,0,0]=4 118 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,1,0,0,1,0|1,0,1]=4 119 B9R0.1 COC(=O)CCCC(=O)Cl SBB067933 [0,1,0,0,0,1|1,0,0]=3 120 B9R0.1 COC(=O)CCCC(=O)O SBB007943 [0,1,0,0,0,1|0,0,0]=2 121 B9R0.1 COC(=O)CCC[N+](=O)[O-] SBB013240 [0,1,0,0,0,1|1,0,1]=4 122 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,1,0,0,0,1|0,0,0]=2 123 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,1,0,0,0,1|0,0,0]=2 124 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,1,0,0,0,1|0,0,0]=2 125 B9R0.7 O=C(O)CCC(=O)C(=O)O SBB056419 [0,1,0,0,0,1|0,0,0]=2 126 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,1,0,0,0,1|2,0,0]=4 127 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,1,0,0,0,1|1,0,0]=3 128 B9R0.53 CC(CC(=O)O)CC(=O)O SBB069122 [0,1,0,0,0,1|0,0,0]=2 129 B9R0.53 CN(CC(=O)O)CC(=O)O SBB053605 [0,1,0,0,0,1|0,0,0]=2 130 B9R0.53 O=C(O)CC(=O)CC(=O)O SBB065807 [0,1,0,0,0,1|0,0,0]=2 131 B9R0.53 O=C(O)CS(=O)CC(=O)O SBB300904 [0,1,0,0,0,1|0,0,0]=2 132 B9R0.56 O=C(O)CNCP(=O)(O)O SBB067284 [0,1,0,0,0,1|1,0,0]=3 133 B9R0.23 COC(=O)C(=O)CC(C)=O SBB004133 [0,2,0,0,0,0|1,0,1]=4 134 B9R0.23 O=C(O)CC(Br)C(=O)CBr SBB074340 [0,2,0,0,0,0|1,0,0]=3 135 B9R0.24 COC(=O)C#CC(=O)OC SBB065774 [0,2,0,0,0,0|0,0,2]=4 136 B9R0.24 COC(=O)CCC(=O)OC SBB040934 [0,2,0,0,0,0|0,0,0]=2 137 B9R0.24 COC(=O)\C=C\C(=O)OC SBB008222 [0,2,0,0,0,0|0,0,2]=4 138 B9R0.24 NNC(=O)CCC(=O)NN SBB008164 [0,2,0,0,0,0|2,0,0]=4 139 B9R0.42 COC(=O)C[C@H](N)C(=O)O SBB065788 [0,2,0,0,0,0|0,0,0]=2 140 B9R0.48 CCCC(=O)CCC(C)=O SBB008161 [0,2,0,0,0,0|2,0,0]=4 141 B9R0.48 CCOC(=O)CNC(C)=O SBB061661 [0,2,0,0,0,0|2,0,0]=4 142 B9R0.48 CCOC(=O)CNC(N)=O SBB086470 [0,2,0,0,0,0|2,0,0]=4 143 B9R0.48 CCOC(=O)\C=C\C(=O)O SBB065780 [0,2,0,0,0,0|0,0,2]=4 144 B9R0.48 OC(=O)CSC(=S)OCC SBB058117 [0,2,0,0,0,0|1,1,0]=4 145 B9R0.11 CC(C)(CC(=O)O)C(=O)O SBB061664 [0,2,0,0,0,0|0,0,0]=2 146 B9R0.11 O=C(O)CC(F)(F)C(=O)O SBB086955 [0,2,0,0,0,0|0,0,0]=2 147 B9R0.39 CC(=O)NC(CO)C(=O)O SBB028465 [0,2,0,0,0,0|2,0,0]=4 148 B9R0.39 CC(=O)NC(CS)C(=O)O SBB007593 [0,2,0,0,0,0|2,0,0]=4 149 B9R0.57 OC(=O)[C@@H](CS(=O)(=O)O)N SBB006733 [0,2,0,0,0,0|1,0,0]=3 150 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,2,0,0,0,0|0,0,0]=2 151 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O SBB067067 [0,2,0,0,0,0|0,0,0]=2 152 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB060885 [0,2,0,0,0,0|0,0,0]=2 153 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB067123 [0,2,0,0,0,0|0,0,0]=2 154 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O SBB065766 [0,2,0,0,0,0|0,0,0]=2 155 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O SBB065802 [0,2,0,0,0,0|0,0,0]=2 156 B7R1.2 O=C1C=C(O)CO1 SBB056227 [1,0,0,1,0,0|2,0,0]=4 157 B7R1.2 O=C1C=CC(=O)O1 SBB060268 [1,0,0,1,0,0|0,0,2]=4 158 B7R1.2 O=C1CCC(=O)N1 SBB040866 [1,0,0,1,0,0|1,0,0]=3 159 B7R1.2 O=C1CCC(=O)O1 SBB040819 [1,0,0,1,0,0|0,0,0]=2 160 B7R1.2 O=C1COC(=O)C1 SBB008561 [1,0,0,1,0,0|2,0,0]=4 161 B7R1.2 O=C1CSC(=O)N1 SBB000047 [1,0,0,1,0,0|2,0,0]=4 162 B7R1.3 O=C1CCCCO1 SBB060349 [1,0,0,1,0,0|1,0,1]=4 163 B7R1.10 O=C1CC(CO)C1 SBB054867 [1,0,0,1,0,0|1,0,1]=4 164 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [1,0,0,1,0,0|1,0,1]=4 165 B7R1.18 O=C(O)C1CCC1 SBB053465 [1,0,0,1,0,0|1,0,1]=4 166 B7R1.18 O=C(O)C1CCN1 SBB053470 [1,0,0,1,0,0|1,0,1]=4 167 B7R1.18 O=C(O)C1CNC1 SBB027353 [1,0,0,1,0,0|2,0,0]=4 168 B7R1.18 O=C(O)[C@@H]1CCN1 SBB004365 [1,0,0,1,0,0|1,0,1]=4 169 B7R1.20 O=C(O)CC1CC1 SBB005442 [1,0,0,1,0,0|1,0,1]=4 170 B9R1.35 O=C(O)[C@@H]1CSC(=S)N1 SBB053161 [0,0,0,1,0,1|1,1,0]=4 171 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,1,0,1|1,0,1]=4 172 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,1,0,1|1,0,1]=4 173 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [0,0,0,1,0,1|1,0,0]=3 174 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [0,0,0,1,0,1|1,0,0]=3 175 B9R1.35 O=C1N[C@H](C(=O)O)CS1 SBB004097 [0,0,0,1,0,1|1,0,0]=3 176 B9R1.49 O=C1CCC(=O)COC1 SBB000058 [0,0,0,1,0,1|2,0,0]=4 177 B9R1.53 CC(=O)OC1CC(=O)N1 SBB056246 [0,0,0,1,0,1|2,0,0]=4 178 B5R0.5 CC(O)C(=O)O SBB065762 [0,0,0,0,2,0|1,0,1]=4 179 B9R0.55 CC(=O)CCCCC(=O)O SBB068339 [0,0,0,0,0,2|1,0,0]=3 180 B9R0.55 CC(=O)CCCOC(C)=O SBB001556 [0,0,0,0,0,2|2,0,0]=4 181 B9R0.55 CC(=O)NCCCC(=O)O SBB028464 [0,0,0,0,0,2|1,0,0]=3 182 B9R0.55 CC(=O)NCCNC(C)=O SBB007829 [0,0,0,0,0,2|2,0,0]=4 183 B9R0.55 CC(=O)OCCOC(C)=O SBB060701 [0,0,0,0,0,2|2,0,0]=4 184 B9R0.55 NC(=O)CCCCC(N)=O SBB040916 [0,0,0,0,0,2|2,0,0]=4 185 B9R0.55 NC(=O)NCCCC(=O)O SBB027988 [0,0,0,0,0,2|1,0,0]=3 186 B9R0.55 O=C(Cl)CCCCC(=O)Cl SBB058892 [0,0,0,0,0,2|2,0,0]=4 187 B9R0.55 O=C(O)CCCCC(=O)O SBB040846 [0,0,0,0,0,2|0,0,0]=2 188 B9R0.55 O=C(O)\C=C\C=C\C(=O)O SBB056770 [0,0,0,0,0,2|0,0,2]=4