0 B8R0.23 C=C(NC(C)=O)C(=O)O SBB072716 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 C\C(=C\C(=O)O)C(=O)O SBB065853 [0,0,0,0,0,0|2,0,2]=4 9 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,0,0,0,0|0,0,0]=0 10 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,0,0,0,0|0,0,0]=0 11 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,0,0,0,0|1,0,0]=1 12 B8R0.23 O=C(O)CC(=O)C(=O)O SBB065751 [0,0,0,0,0,0|2,0,1]=3 13 B8R0.23 O=C(O)CC(Cl)C(=O)O SBB065943 [0,0,0,0,0,0|2,0,0]=2 14 B8R0.23 O=C(O)CC(S)C(=O)O SBB058850 [0,0,0,0,0,0|2,0,0]=2 15 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SBB063599 [0,0,0,0,0,0|2,0,0]=2 16 B8R0.23 O=C(O)C[C@H](O)C(=O)O SBB058687 [0,0,0,0,0,0|2,0,0]=2 17 B7R0.5 CC(NC=O)C(=O)O SBB047145 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.5 NC(CCO)C(=O)O SBB065734 [1,0,0,0,0,0|0,0,2]=3 23 B7R0.5 NC(CCS)C(=O)O SBB065757 [1,0,0,0,0,0|0,1,1]=3 24 B7R0.5 NCCC(N)C(=O)O SBB053580 [1,0,0,0,0,0|0,0,1]=2 25 B7R0.5 NCCC(N)C(=O)O SBB066000 [1,0,0,0,0,0|0,0,1]=2 26 B7R0.5 NCCC(O)C(=O)O SBB066010 [1,0,0,0,0,0|1,0,1]=3 27 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [1,0,0,0,0,0|0,0,1]=2 28 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [1,0,0,0,0,0|1,0,0]=2 29 B7R0.6 CC(=O)CCC(=O)O SBB040561 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.6 CC(=O)CCC(C)=O SBB040811 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.6 CC(=O)NCC(=O)O SBB036034 [1,0,0,0,0,0|2,0,0]=3 32 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,0|2,0,1]=4 33 B7R0.6 N=C(N)NCC(=O)O SBB028198 [1,0,0,0,0,0|2,0,0]=3 34 B7R0.6 NC(=O)NNC(N)=O SBB111699 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.6 NC(=O)\C=C/C(=O)O SBB007773 [1,0,0,0,0,0|0,0,2]=3 36 B7R0.6 NC(=O)\C=C\C(N)=O SBB000043 [1,0,0,0,0,0|1,0,2]=4 37 B7R0.6 NC(=S)NCC(=O)O SBB057116 [1,0,0,0,0,0|1,1,0]=3 38 B7R0.6 O=C(Cl)CCC(=O)Cl SBB061367 [1,0,0,0,0,0|2,0,0]=3 39 B7R0.6 O=C(O)C#CC(=O)O SBB059645 [1,0,0,0,0,0|1,0,2]=4 40 B7R0.6 O=C(O)CCC(=O)O SBB040562 [1,0,0,0,0,0|1,0,0]=2 41 B7R0.6 O=C(O)\C=C/C(=O)O SBB040567 [1,0,0,0,0,0|1,0,2]=4 42 B7R0.6 O=C(O)\C=C\C(=O)O SBB008547 [1,0,0,0,0,0|1,0,2]=4 43 B7R0.6 O=C([O-])C#CC(=O)O SBB008993 [1,0,0,0,0,0|1,0,2]=4 44 B9R0.11 CC(C)(CC(=O)O)C(=O)O SBB061664 [0,1,0,0,0,0|2,0,0]=3 45 B9R0.11 O=C(O)CC(F)(F)C(=O)O SBB086955 [0,1,0,0,0,0|2,0,0]=3 46 B9R0.23 COC(=O)C(=O)CC(C)=O SBB004133 [0,1,0,0,0,0|2,0,1]=4 47 B9R0.23 COC(=O)[C@@H](N)CC(C)C SBB302662 [0,1,0,0,0,0|2,0,1]=4 48 B9R0.23 O=C(O)CC(Br)C(=O)CBr SBB074340 [0,1,0,0,0,0|3,0,0]=4 49 B9R0.39 CC(=O)NC(CO)C(=O)O SBB028465 [0,1,0,0,0,0|3,0,0]=4 50 B9R0.39 CC(=O)NC(CS)C(=O)O SBB007593 [0,1,0,0,0,0|3,0,0]=4 51 B9R0.42 COC(=O)C[C@H](N)C(=O)O SBB065788 [0,1,0,0,0,0|1,0,0]=2 52 B9R0.57 OC(=O)C(CC(F)(F)F)N SBB017052 [0,1,0,0,0,0|2,0,1]=4 53 B9R0.57 OC(=O)[C@@H](CS(=O)(=O)O)N SBB006733 [0,1,0,0,0,0|2,0,0]=3 54 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,1,0,0,0,0|1,0,0]=2 55 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O SBB067067 [0,1,0,0,0,0|2,0,0]=3 56 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB060885 [0,1,0,0,0,0|2,0,0]=3 57 B9R0.79 O=C(O)C(O)C(O)C(=O)O SBB067123 [0,1,0,0,0,0|2,0,0]=3 58 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O SBB065766 [0,1,0,0,0,0|2,0,0]=3 59 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O SBB065802 [0,1,0,0,0,0|2,0,0]=3 60 B9R1.35 CC1=NOC(C(=O)O)C1 SBB050121 [0,0,0,1,0,0|2,0,1]=4 61 B9R1.35 NC1=NNC(C(=O)O)=C1 SBB006933 [0,0,0,1,0,0|1,0,2]=4 62 B9R1.35 NC1=NNC(C(=O)O)=N1 SBB058397 [0,0,0,1,0,0|2,0,1]=4 63 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,1,0,0|1,0,2]=4 64 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,1,0,0|1,0,2]=4 65 B9R1.35 O=C1C=C(C(=O)O)NN1 SBB014633 [0,0,0,1,0,0|0,0,2]=3 66 B9R1.35 O=C1CC(C(=O)O)=NN1 SBB053199 [0,0,0,1,0,0|0,0,2]=3 67 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [0,0,0,1,0,0|2,0,0]=3 68 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [0,0,0,1,0,0|3,0,0]=4 69 B9R1.35 O=C1N=C(C(=O)O)NN1 SBB015008 [0,0,0,1,0,0|1,0,1]=3 70 B9R1.35 O=C1NN=C(C(=O)O)N1 SBB046722 [0,0,0,1,0,0|1,0,2]=4 71 B9R1.35 O=C1N[C@H](C(=O)O)CS1 SBB004097 [0,0,0,1,0,0|3,0,0]=4 72 B9R1.35 OC(=O)C1=NC(N)=NN1 SBB057571 [0,0,0,1,0,0|2,0,1]=4 73 B9R1.112 N[C@@H](CC1CC1)C(=O)O SBB065934 [0,0,0,1,0,0|2,0,1]=4 74 B7R0.16 CC(=O)C(Cl)C(C)=O SBB058797 [0,0,0,0,1,0|3,0,0]=4 75 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [0,0,0,0,1,0|2,0,1]=4 76 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [0,0,0,0,1,0|2,0,1]=4 77 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [0,0,0,0,1,0|2,0,1]=4 78 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,0,0,1,0|1,0,2]=4 79 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,0,0,0,0,1|3,0,0]=4 80 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,0,0,0,0,1|1,0,0]=2 81 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,0,0,0,0,1|1,0,0]=2 82 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,0,0,0,0,1|1,0,0]=2 83 B9R0.7 O=C(O)CCC(=O)C(=O)O SBB056419 [0,0,0,0,0,1|2,0,1]=4 84 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,0,0,0,0,1|2,0,0]=3 85 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,0,0,0,0,1|3,0,0]=4 86 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,0,0,0,0,1|3,0,0]=4 87 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,0,0,0,0,1|0,0,0]=1 88 B9R0.53 CC(CC(=O)O)CC(=O)O SBB069122 [0,0,0,0,0,1|2,0,0]=3 89 B9R0.53 CN(CC(=O)O)CC(=O)O SBB053605 [0,0,0,0,0,1|3,0,0]=4 90 B9R0.53 O=C(O)CC(=O)CC(=O)O SBB065807 [0,0,0,0,0,1|2,0,1]=4 91 B9R0.53 O=C(O)CS(=O)CC(=O)O SBB300904 [0,0,0,0,0,1|3,0,0]=4 92 B6R0.2 CC(=O)CC(N)=O SBB061675 [2,0,0,0,0,0|1,0,1]=4 93 B6R0.2 CC(C)CC(N)=O SBB028167 [2,0,0,0,0,0|1,0,1]=4 94 B6R0.2 CC(O)CC(=O)O SBB065815 [2,0,0,0,0,0|2,0,0]=4 95 B6R0.2 NC(=O)CC(=O)O SBB049982 [2,0,0,0,0,0|1,0,1]=4 96 B6R0.2 NC(=O)CC(N)=O SBB044920 [2,0,0,0,0,0|0,0,1]=3 97 B6R0.2 NC(=O)C[N+](=O)[O-] SBB000037 [2,0,0,0,0,0|2,0,0]=4 98 B6R0.4 C#CCCC(=O)O SBB009121 [2,0,0,0,0,0|1,0,1]=4 99 B6R0.4 C=CCCC(=O)O SBB061214 [2,0,0,0,0,0|1,0,0]=3 100 B6R0.4 C=CCCC(C)=O SBB009089 [2,0,0,0,0,0|2,0,0]=4 101 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|1,0,1]=4 102 B6R0.4 CCCCC(N)=O SBB028169 [2,0,0,0,0,0|1,0,1]=4 103 B6R0.4 CNCCC(N)=O SBB080375 [2,0,0,0,0,0|2,0,0]=4 104 B6R0.4 NCCCC(=O)O SBB028179 [2,0,0,0,0,0|0,0,1]=3 105 B6R0.4 O=C(O)CCCBr SBB065986 [2,0,0,0,0,0|1,0,1]=4 106 B6R0.3 CC(CN)C(=O)O SBB061656 [2,0,0,0,0,0|1,0,0]=3 107 B6R0.3 CCC(Br)C(=O)O SBB040791 [2,0,0,0,0,0|1,0,1]=4 108 B6R0.3 CCC(N)C(N)=O SBB017505 [2,0,0,0,0,0|1,0,1]=4 109 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [2,0,0,0,0,0|0,0,1]=3 110 B6R0.3 NC(=O)C(N)CO SBB004161 [2,0,0,0,0,0|1,0,1]=4 111 B6R0.3 NC(CO)C(=O)O SBB061655 [2,0,0,0,0,0|0,0,1]=3 112 B6R0.3 NCC(N)C(=O)O SBB060844 [2,0,0,0,0,0|0,0,0]=2 113 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [2,0,0,0,0,0|1,0,0]=3 114 B6R0.3 O=C(O)C(Br)CBr SBB068302 [2,0,0,0,0,0|2,0,0]=4 115 B6R0.3 O=C(O)C(O)CCl SBB072606 [2,0,0,0,0,0|2,0,0]=4 116 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [2,0,0,0,0,0|0,0,0]=2 117 B8R0.3 COC(=O)[C@@H](N)CSC SBB080950 [1,1,0,0,0,0|2,0,0]=4 118 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [1,1,0,0,0,0|1,0,1]=4 119 B8R0.8 NCCCC(N)C(=O)O SBB047988 [1,1,0,0,0,0|0,0,1]=3 120 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [1,1,0,0,0,0|0,1,1]=4 121 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [1,1,0,0,0,0|0,0,2]=4 122 B8R0.12 C=CCC(C)(C)C(=O)O SBB053609 [1,1,0,0,0,0|2,0,0]=4 123 B8R0.12 C=CCC(F)(F)C(=O)O SBB085914 [1,1,0,0,0,0|2,0,0]=4 124 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [1,1,0,0,0,0|1,0,0]=3 125 B8R0.9 CNC(=O)CCC(=O)O SBB007999 [1,1,0,0,0,0|0,0,0]=2 126 B8R0.9 COC(=O)CCC(=O)O SBB061270 [1,1,0,0,0,0|1,0,0]=3 127 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [1,1,0,0,0,0|0,0,0]=2 128 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [1,1,0,0,0,0|0,0,0]=2 129 B8R0.9 NCC(=O)NCC(=O)O SBB067231 [1,1,0,0,0,0|1,0,0]=3 130 B8R0.9 OC(=O)\C=C/C(=O)NC SBB005847 [1,1,0,0,0,0|0,0,2]=4 131 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [1,1,0,0,0,0|1,0,1]=4 132 B10R0.43 CC(C)(CCC(=O)O)C(=O)O SBB008199 [0,1,0,0,0,1|2,0,0]=4 133 B10R0.82 COC(=O)CC[C@H](N)C(=O)O SBB006716 [0,1,0,0,0,1|1,0,0]=3 134 B10R0.82 NCC(O)CCC(N)C(=O)O SBB003558 [0,1,0,0,0,1|0,0,2]=4 135 B10R0.82 NCC(O)CCC(N)C(=O)O SBB071710 [0,1,0,0,0,1|0,0,2]=4 136 B10R0.92 CS(=N)(=O)CCC(N)C(=O)O SBB049569 [0,1,0,0,0,1|1,0,1]=4 137 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O SBB065742 [0,1,0,0,0,1|2,0,0]=4 138 B10R0.92 NC(COP(=O)(O)O)C(=O)O SBB000251 [0,1,0,0,0,1|2,0,0]=4 139 B10R0.93 NC(CC(F)C(=O)O)C(=O)O SBB087877 [0,1,0,0,0,1|1,0,0]=3 140 B10R0.165 CC(C)(CC(=O)O)CC(=O)O SBB069130 [0,1,0,0,0,1|2,0,0]=4 141 B10R0.119 CCC(C)(CC(=O)O)C(=O)O SBB069119 [0,2,0,0,0,0|2,0,0]=4 142 B10R0.141 COC(=O)C(C)(C)CC(=O)O SBB066014 [0,2,0,0,0,0|2,0,0]=4 143 B10R0.46 [NH3+]C(CC(=O)OC)C(=O)OC SBB061665 [0,2,0,0,0,0|1,0,1]=4 144 B10R0.23 O=CN[C@@H](CC(=O)O)C(=O)O SBB065842 [0,2,0,0,0,0|1,0,0]=3 145 B10R0.162 CC(O)C(NC(N)=O)C(=O)O SBB300990 [0,2,0,0,0,0|2,0,0]=4 146 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O SBB066564 [0,2,0,0,0,0|2,0,0]=4 147 B8R1.18 NN1CC(=O)NC1=O SBB004061 [1,0,0,1,0,0|1,0,0]=3 148 B8R1.7 O=C(O)C1C=CCN1 SBB053088 [1,0,0,1,0,0|1,0,1]=4 149 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [1,0,0,1,0,0|2,0,0]=4 150 B8R1.7 O=C(O)C1CCNC1 SBB053378 [1,0,0,1,0,0|1,0,1]=4 151 B8R1.7 O=C(O)C1CCNC1 SBB069272 [1,0,0,1,0,0|1,0,1]=4 152 B8R1.7 O=C(O)[C@@H]1CSCN1 SBB015063 [1,0,0,1,0,0|2,0,0]=4 153 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [1,0,0,1,0,0|1,0,1]=4 154 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [1,0,0,1,0,0|1,0,1]=4 155 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [1,0,0,1,0,0|2,0,0]=4 156 B8R1.23 O=C1CC(C(=O)O)C1 SBB053464 [1,0,0,1,0,0|1,0,0]=3 157 B8R1.78 NC1(C(=O)O)CCC1 SBB050243 [1,0,0,1,0,0|1,0,1]=4 158 B8R1.3 CC1=NNC(=O)CC1 SBB043888 [1,0,0,1,0,0|2,0,0]=4 159 B8R1.3 O=C1CCC(=O)CC1 SBB059391 [1,0,0,1,0,0|2,0,0]=4 160 B8R1.3 O=C1CNC(=O)CN1 SBB079702 [1,0,0,1,0,0|2,0,0]=4 161 B8R1.50 NN1C(=O)NNC1=O SBB000046 [0,0,0,1,1,0|2,0,0]=4 162 B8R1.50 O=C1COC(=O)C1Cl SBB059534 [0,0,0,1,1,0|2,0,0]=4 163 B10R1.13 O=C1CCC(C(=O)O)=NN1 SBB016624 [0,0,0,1,0,1|0,0,2]=4 164 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,0,0,1,0,1|2,0,0]=4 165 B10R1.54 O=C(O)CC1=CC(=O)NN1 SBB014632 [0,0,0,1,0,1|0,0,2]=4 166 B10R1.14 COC(=O)C1CNC(=O)C1 SBB086281 [0,1,0,1,0,0|1,0,0]=3 167 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O SBB053460 [0,1,0,1,0,0|2,0,0]=4 168 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O SBB053458 [0,1,0,1,0,0|2,0,0]=4 169 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [1,0,0,0,0,1|1,0,0]=3 170 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [1,0,0,0,0,1|1,0,0]=3 171 B8R0.28 NC(=O)COCC(=O)O SBB046438 [1,0,0,0,0,1|0,0,0]=2 172 B8R0.28 NC(=O)CSCC(N)=O SBB058334 [1,0,0,0,0,1|1,0,0]=3 173 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [1,0,0,0,0,1|1,0,0]=3 174 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [1,0,0,0,0,1|1,0,0]=3 175 B8R0.28 O=C(O)COCC(=O)O SBB058774 [1,0,0,0,0,1|1,0,0]=3 176 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [1,0,0,0,0,1|1,0,0]=3 177 B8R0.28 O=C([O-])COCC(=O)O SBB060676 [1,0,0,0,0,1|1,0,0]=3 178 B10R0.98 NC(CCCC(=O)O)C(=O)O SBB000133 [0,0,0,0,0,2|1,0,0]=3 179 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O SBB015059 [0,0,0,0,0,2|1,0,0]=3