0 B7R0.16 CC(=O)C(Cl)C(C)=O SBB058797 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.2 CC(=O)C=C(C)C SBB040870 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.2 CC(=O)CC(C)=O SBB009914 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.2 CC(=O)CC(C)C SBB060384 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 CC(=O)CC(N)=O SBB061675 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.2 CC(C)=CC(=O)O SBB065769 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.2 CC(C)CB(O)O SBB062832 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.2 CC(C)CC(=O)Cl SBB040623 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.2 CC(C)CC(C)Br SBB007950 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.2 CC(C)CC(C)O SBB061337 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.2 CC(C)CC(N)=O SBB028167 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.2 CC(O)CC(=O)O SBB065815 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.2 CC(O)CN(C)C SBB060002 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.2 CN(C)CC(=O)O SBB065779 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.2 NC(=O)CC(=O)O SBB049982 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.2 O=C(O)CC(=O)O SBB040552 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.3 C#CC(O)C(C)C SBB009138 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.3 CC(C)\C(N)=N/O SBB028172 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.3 CC(CN)C(=O)O SBB061656 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.3 CCC(=O)C(C)=O SBB061626 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.3 CCC(Br)C(=O)O SBB040791 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.3 CCC(C)C(C)C SBB061452 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.3 CCC(N)C(N)=O SBB017505 [1,0,0,0,0,0|1,0,0]=2 31 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [1,0,0,0,0,0|0,0,0]=1 32 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.3 C\C=C(\C)C(=O)O SBB071598 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.3 N#CC(N)C(N)=O SBB001501 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.3 NC(=O)C(N)CO SBB004161 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.3 NC(CO)C(=O)O SBB061655 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.3 NCC(N)C(=O)O SBB060844 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.3 O=C(O)C(=O)CBr SBB053571 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.3 O=C(O)C(=O)CBr SBB053584 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.3 O=C(O)C(Br)CBr SBB068302 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.3 O=C(O)C(O)CCl SBB072606 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [1,0,0,0,0,0|1,0,0]=2 45 B8R0.2 CCC(C)C(Br)C(=O)O SBB069132 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.2 COC(=O)C(N)C(C)C SBB003876 [0,1,0,0,0,0|0,0,0]=1 47 B8R0.2 COC(=O)[C@@H](N)C(C)C SBB302661 [0,1,0,0,0,0|0,0,0]=1 48 B8R0.2 [C@H](C)(CC)[C@H](N)C(=O)O SBB037854 [0,1,0,0,0,0|0,0,0]=1 49 B8R0.2 [NH3+][C@H](C(=O)[O-])[C@H](C)OC SBB069865 [0,1,0,0,0,0|0,0,2]=3 50 B8R0.18 CNC(C(C)=O)C(C)C SBB002847 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.27 CC(C)(C)C(=O)C(=O)O SBB065803 [0,1,0,0,0,0|1,0,1]=3 52 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SBB006594 [0,1,0,0,0,0|0,0,0]=1 53 B8R0.27 CC(C)(F)C(N)C(=O)O SBB028246 [0,1,0,0,0,0|0,0,0]=1 54 B8R0.27 CC(C)(S)[C@H](N)C(=O)O SBB000102 [0,1,0,0,0,0|0,0,0]=1 55 B8R0.27 O=C(O)C(O)C(F)(F)F SBB051075 [0,1,0,0,0,0|3,0,0]=4 56 B8R0.37 O=C(O)C(F)(F)C(F)F SBB086451 [0,1,0,0,0,0|3,0,0]=4 57 B8R1.50 O=C1COC(=O)C1Cl SBB059534 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,0,0|1,0,0]=2 59 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,0,0,1,0,0|2,0,0]=3 60 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,0,1|2,0,1]=4 61 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,0,0,0,0,1|2,0,1]=4 62 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,0,0,0,0,1|1,0,0]=2 63 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,0,0,0,0,1|1,0,0]=2 64 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,0,0,0,1|0,0,0]=1 65 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,0,0,0,0,1|1,0,0]=2 66 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,0,0,0,0,1|1,0,1]=3 67 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,0,0,0,1|2,0,1]=4 68 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,0,0,0,1|2,0,1]=4 69 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,0,0,0,1|2,0,1]=4 70 B5R0.1 C#CCC(=O)O SBB116169 [2,0,0,0,0,0|0,0,2]=4 71 B5R0.1 CC(C)CCBr SBB061181 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.1 CC(C)CCO SBB060162 [2,0,0,0,0,0|0,0,1]=3 73 B5R0.1 CC(C)CNN SBB042741 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.1 CC(C)N=C=O SBB046976 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.1 CCCC(=O)Cl SBB040624 [2,0,0,0,0,0|1,0,0]=3 76 B5R0.1 CCOC(=O)Cl SBB040861 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.1 COCC(=O)O SBB061376 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.1 CSCC(=O)O SBB053570 [2,0,0,0,0,0|1,0,0]=3 79 B5R0.1 O=C(O)CCBr SBB065770 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.1 O=C(O)CCCl SBB069140 [2,0,0,0,0,0|1,0,0]=3 81 B5R0.3 CCC(N)CC SBB000050 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.3 CCC(N)CC SBB071911 [2,0,0,0,0,0|1,0,1]=4 83 B5R0.3 CC\C(N)=N\O SBB024198 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.5 CC(=O)C(C)Cl SBB060958 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.5 CC(Br)C(=O)O SBB060286 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.5 CC(C)C(=N)N SBB056456 [2,0,0,0,0,0|1,0,1]=4 87 B5R0.5 CC(C)C(=O)Cl SBB060269 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.5 CC(O)C(=O)O SBB065762 [2,0,0,0,0,0|1,0,0]=3 89 B7R0.2 CC(C)CC(=O)NN SBB021012 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.2 CC(C)NC(=O)CBr SBB051007 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.2 CC(C)NC(=O)CCl SBB016573 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.2 CC(C)NC(=O)CN SBB085357 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.2 CC(C)OC(=O)CCl SBB040600 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.2 CC(C)OC(=O)CS SBB061230 [1,1,0,0,0,0|1,1,0]=4 95 B7R0.2 CC(O)CC(=O)NN SBB072890 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.2 CCC(=O)OC(C)C SBB061101 [1,1,0,0,0,0|2,0,0]=4 97 B7R0.2 CCC(C)CC(=O)O SBB008180 [1,1,0,0,0,0|0,0,0]=2 98 B7R0.2 CCC(C)NC(N)=O SBB008605 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.2 COC(=O)CC(C)=O SBB060889 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.9 CC(=O)CC(C)(C)O SBB009084 [1,1,0,0,0,0|1,0,0]=3 102 B7R0.9 CC(=O)NC(C)(C)C SBB008192 [1,1,0,0,0,0|2,0,0]=4 103 B7R0.9 CC(C)(C)CC(=O)Cl SBB058618 [1,1,0,0,0,0|1,0,0]=3 104 B7R0.9 CC(C)(C)CC(=O)O SBB061347 [1,1,0,0,0,0|0,0,0]=2 105 B7R0.9 CC(C)(C)NC(N)=O SBB008606 [1,1,0,0,0,0|2,0,0]=4 106 B7R0.9 CC(C)(O)CC(=O)O SBB053604 [1,1,0,0,0,0|0,0,0]=2 107 B7R0.9 CC(O)CC(C)(C)N SBB084391 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.9 CC(O)CC(C)(C)O SBB061336 [1,1,0,0,0,0|1,0,1]=4 109 B7R0.9 C[N+](C)(C)CC(=O)[O-] SBB060872 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,1,0,0,0,0|1,0,0]=3 111 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,1,0,0,0,0|0,0,0]=2 113 B7R0.5 CC\C=C(/C)C(=O)O SBB069108 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [1,1,0,0,0,0|0,0,0]=2 115 B7R0.5 NC(CCO)C(=O)O SBB065734 [1,1,0,0,0,0|0,0,0]=2 116 B7R0.5 NC(CCS)C(=O)O SBB065757 [1,1,0,0,0,0|0,0,0]=2 117 B7R0.5 NCCC(N)C(=O)O SBB053580 [1,1,0,0,0,0|0,0,0]=2 118 B7R0.5 NCCC(N)C(=O)O SBB066000 [1,1,0,0,0,0|0,0,0]=2 119 B7R0.5 NCCC(O)C(=O)O SBB066010 [1,1,0,0,0,0|1,0,0]=3 120 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [1,1,0,0,0,0|0,0,0]=2 121 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [1,1,0,0,0,0|0,0,1]=3 122 B7R0.10 CCC(Br)C(=O)OC SBB070737 [1,1,0,0,0,0|1,0,0]=3 123 B7R0.10 COC(=O)C(N)CO SBB004026 [1,1,0,0,0,0|1,0,0]=3 124 B7R0.10 COC(=O)C(N)CS SBB054105 [1,1,0,0,0,0|1,0,0]=3 125 B7R0.10 OC[C@H]([C@@H](C)CC)N SBB027248 [1,1,0,0,0,0|0,0,1]=3 126 B7R0.13 CC(Br)(CBr)C(=O)O SBB069110 [1,1,0,0,0,0|2,0,0]=4 127 B7R0.13 CC(C)(CO)C(=O)O SBB053589 [1,1,0,0,0,0|2,0,0]=4 128 B7R0.13 CC(Cl)(CCl)C(=O)O SBB060998 [1,1,0,0,0,0|2,0,0]=4 129 B7R0.13 CCC(C)(C)C(=O)O SBB065772 [1,1,0,0,0,0|1,0,0]=3 130 B7R0.15 CCC(CC)C(=O)O SBB061341 [1,1,0,0,0,0|1,0,0]=3 131 B7R0.15 CCC(OC)C(N)=O SBB116762 [1,1,0,0,0,0|2,0,0]=4 132 B7R0.15 CNC(CS)C(=O)O SBB053575 [1,1,0,0,0,0|1,0,0]=3 133 B7R0.15 O=C(O)C(CBr)CBr SBB069082 [1,1,0,0,0,0|2,0,0]=4 134 B9R0.10 NC(CC(=O)O)C(F)(F)F SBB028325 [0,1,0,0,0,1|2,0,0]=4 135 B9R0.23 CC(C)OC(C)C(=O)NN SBB080112 [0,1,0,0,0,1|2,0,0]=4 136 B9R0.23 COC(=O)C(C)CN(C)C SBB047158 [0,1,0,0,0,1|2,0,0]=4 137 B9R0.23 COC(=O)[C@@H](N)CC(C)C SBB302662 [0,1,0,0,0,1|0,0,0]=2 138 B9R0.42 COC(=O)CC(=O)C(C)C SBB086341 [0,1,0,0,0,1|1,0,1]=4 139 B9R0.42 COC(=O)C[C@H](N)C(=O)O SBB065788 [0,1,0,0,0,1|1,0,1]=4 140 B9R0.57 CC(=O)C(C)NC(C)(C)C SBB002891 [0,1,0,0,0,1|2,0,0]=4 141 B9R0.57 OC(=O)C(CC(F)(F)F)N SBB017052 [0,1,0,0,0,1|2,0,0]=4 142 B9R0.6 CCOC(=O)C(Br)C(C)C SBB005789 [0,2,0,0,0,0|1,0,0]=3 143 B9R0.6 CCOC(=O)[C@@H](N)C(C)C SBB054134 [0,2,0,0,0,0|0,0,0]=2 144 B9R0.27 C=C(OC)C(N)C(=O)OC SBB059282 [0,2,0,0,0,0|0,0,2]=4 145 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC SBB010304 [0,2,0,0,0,0|0,0,0]=2 146 B9R0.27 COC(=O)C(N)C(=O)OC SBB054110 [0,2,0,0,0,0|1,0,1]=4 147 B9R0.33 CC(C)[C@H](NC=O)C(=O)O SBB067253 [0,2,0,0,0,0|0,0,0]=2 148 B9R0.54 CC(C)C(C(=O)O)C(=O)O SBB069125 [0,2,0,0,0,0|1,0,0]=3 149 B9R0.80 CC(C)(S)[C@@](C)(N)C(=O)O SBB059045 [0,2,0,0,0,0|0,0,0]=2 150 B9R0.80 CC(N)(C(=O)O)C(F)(F)F SBB067736 [0,2,0,0,0,0|2,0,0]=4 151 B7R1.2 O=C1COC(=O)C1 SBB008561 [1,0,0,1,0,0|1,0,1]=4 152 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [1,0,0,1,0,0|1,0,0]=3 153 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [1,0,0,1,0,0|0,0,0]=2 154 B7R1.20 O=C(O)CC1CC1 SBB005442 [1,0,0,1,0,0|0,0,0]=2 155 B7R1.4 NC1CCOC1=O SBB004366 [1,0,0,1,0,0|0,0,0]=2 156 B7R1.4 NC1CCOC1=O SBB057192 [1,0,0,1,0,0|0,0,0]=2 157 B7R1.4 NC1CCSC1=O SBB004035 [1,0,0,1,0,0|0,1,0]=3 158 B7R1.4 N[C@H]1CONC1=O SBB006706 [1,0,0,1,0,0|2,0,0]=4 159 B7R1.4 O=C1OCCC1Br SBB083094 [1,0,0,1,0,0|1,0,0]=3 160 B7R1.18 NC(=O)C1CCC1 SBB111823 [1,0,0,1,0,0|2,0,0]=4 161 B7R1.18 O=C(Cl)C1CCC1 SBB007882 [1,0,0,1,0,0|2,0,0]=4 162 B7R1.18 O=C(O)C1CCC1 SBB053465 [1,0,0,1,0,0|1,0,0]=3 163 B7R1.18 O=C(O)C1CCN1 SBB053470 [1,0,0,1,0,0|0,0,0]=2 164 B7R1.18 O=C(O)C1CNC1 SBB027353 [1,0,0,1,0,0|2,0,0]=4 165 B7R1.18 O=C(O)[C@@H]1CCN1 SBB004365 [1,0,0,1,0,0|0,0,0]=2 166 B7R1.19 CC1(C(=O)Cl)CC1 SBB053677 [1,0,0,1,0,0|2,0,0]=4 167 B7R1.19 CC1(C(=O)O)CC1 SBB053429 [1,0,0,1,0,0|1,0,0]=3 168 B7R1.19 NC1(C(=O)O)CC1 SBB059531 [1,0,0,1,0,0|0,0,0]=2 169 B7R1.19 NC1(C(=O)O)CC1 SBB065741 [1,0,0,1,0,0|0,0,0]=2 170 B7R1.22 N\C(=N/O)C1CC1 SBB024038 [1,0,0,1,0,0|1,0,1]=4 171 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,1,0,1|1,0,0]=3 172 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,1,0,1|1,0,0]=3 173 B9R1.38 C=C1OC(=O)OC1(C)C SBB001554 [0,0,0,1,0,1|1,0,1]=4 174 B9R1.112 N[C@@H](CC1CC1)C(=O)O SBB065934 [0,0,0,1,0,1|0,0,0]=2 175 B9R1.41 CN1CCCC1C(=O)O SBB108828 [0,1,0,1,0,0|2,0,0]=4 176 B9R1.138 CC1(C)COC(=O)C1O SBB055782 [0,1,0,1,0,0|1,0,0]=3 177 B9R1.138 CC1(C)COC(=O)[C@@H]1O SBB017517 [0,1,0,1,0,0|1,0,0]=3 178 B7R0.6 CC(=O)CCC(=O)O SBB040561 [1,0,0,0,0,1|1,0,1]=4 179 B7R0.6 CC(=O)NCC(=O)O SBB036034 [1,0,0,0,0,1|1,0,1]=4 180 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,1|0,0,0]=2 181 B7R0.6 CC(C)CCC(C)O SBB061318 [1,0,0,0,0,1|1,0,1]=4 182 B7R0.6 CC(C)CNC(N)=O SBB008242 [1,0,0,0,0,1|1,0,0]=3 183 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [1,0,0,0,0,1|0,0,1]=3 184 B7R0.6 CC(O)COC(C)C SBB061008 [1,0,0,0,0,1|1,0,1]=4 185 B9R0.7 CC(C)=NOC(C)C(=O)O SBB069128 [0,0,0,0,0,2|1,0,1]=4 186 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,0,0,0,0,2|1,0,0]=3 187 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,0,0,0,0,2|2,0,0]=4 188 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,0,0,0,0,2|1,0,0]=3 189 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,0,0,0,0,2|1,0,0]=3