0 B7R0.16 CC(=O)C(Cl)C(C)=O SBB058797 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,0,0,0,0|0,0,0]=0 8 B6R0.2 CC(=O)CC(C)=O SBB009914 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.2 CC(=O)CC(C)C SBB060384 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.2 CC(=O)CC(N)=O SBB061675 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.2 CC(C)=CC(=O)O SBB065769 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.2 CC(C)CB(O)O SBB062832 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.2 CC(C)CC(=O)Cl SBB040623 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.2 CC(C)CC(C)O SBB061337 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.2 CC(C)CC(N)=O SBB028167 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.2 CC(O)CC(=O)O SBB065815 [1,0,0,0,0,0|0,0,0]=1 17 B6R0.2 CC(O)CN(C)C SBB060002 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.2 CN(C)CC(=O)O SBB065779 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.2 NC(=O)CC(=O)O SBB049982 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.2 O=C(O)CC(=O)O SBB040552 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.3 CC(C)\C(N)=N/O SBB028172 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.3 CC(CN)C(=O)O SBB061656 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.3 CC(CO)[N+](=O)[O-] SBB108844 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.3 CCC(=O)C(C)=O SBB061626 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.3 CCC(Br)C(=O)O SBB040791 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.3 CCC(N)C(N)=O SBB017505 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [1,0,0,0,0,0|0,0,0]=1 29 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.3 C\C=C(\C)C(=O)O SBB071598 [1,0,0,0,0,0|1,0,2]=4 32 B6R0.3 N#CC(N)C(N)=O SBB001501 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.3 NC(=O)C(N)CO SBB004161 [1,0,0,0,0,0|1,0,0]=2 34 B6R0.3 NC(CO)C(=O)O SBB061655 [1,0,0,0,0,0|0,0,0]=1 35 B6R0.3 NCC(N)C(=O)O SBB060844 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.3 O=C(O)C(=O)CBr SBB053571 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.3 O=C(O)C(=O)CBr SBB053584 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.3 O=C(O)C(Br)CBr SBB068302 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.3 O=C(O)C(O)CCl SBB072606 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [1,0,0,0,0,0|1,0,0]=2 42 B8R0.2 CCC(C)C(Br)C(=O)O SBB069132 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.2 COC(=O)C(N)C(C)C SBB003876 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.2 COC(=O)[C@@H](N)C(C)C SBB302661 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.2 [C@H](C)(CC)[C@H](N)C(=O)O SBB037854 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.2 [NH3+][C@H](C(=O)[O-])[C@H](C)OC SBB069865 [0,1,0,0,0,0|0,0,2]=3 47 B8R0.18 CNC(C(C)=O)C(C)C SBB002847 [0,1,0,0,0,0|2,0,0]=3 48 B8R0.27 CC(C)(C)C(=O)C(=O)O SBB065803 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SBB006594 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.27 CC(C)(F)C(N)C(=O)O SBB028246 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.27 CC(C)(S)[C@H](N)C(=O)O SBB000102 [0,1,0,0,0,0|0,1,0]=2 52 B8R0.27 O=C(O)C(O)C(F)(F)F SBB051075 [0,1,0,0,0,0|3,0,0]=4 53 B8R0.37 O=C(O)C(F)(F)C(F)F SBB086451 [0,1,0,0,0,0|3,0,0]=4 54 B8R1.50 O=C1COC(=O)C1Cl SBB059534 [0,0,0,1,0,0|1,0,2]=4 55 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,0,0|2,0,0]=3 56 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,0,0,1,0,0|3,0,0]=4 57 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,0,1|1,0,2]=4 58 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,0,0,0,0,1|1,0,2]=4 59 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,0,0,0,0,1|2,0,0]=3 60 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,0,0,0,0,1|2,0,0]=3 61 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,0,0,0,1|1,0,0]=2 62 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,0,0,0,0,1|2,0,0]=3 63 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,0,0,0,0,1|2,0,1]=4 64 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [0,0,0,0,0,1|2,0,1]=4 65 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,0,0,0,1|1,0,2]=4 66 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,0,0,0,1|1,0,2]=4 67 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,0,0,0,1|1,0,1]=3 68 B8R0.23 O=C(O)CC(Cl)C(=O)O SBB065943 [0,0,0,0,0,1|2,0,1]=4 69 B8R0.23 O=C(O)CC(S)C(=O)O SBB058850 [0,0,0,0,0,1|2,0,1]=4 70 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SBB063599 [0,0,0,0,0,1|2,0,1]=4 71 B8R0.23 O=C(O)C[C@H](O)C(=O)O SBB058687 [0,0,0,0,0,1|2,0,1]=4 72 B5R0.1 C#CCC(=O)O SBB116169 [2,0,0,0,0,0|0,0,2]=4 73 B5R0.1 CC(C)CCO SBB060162 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.1 CCCC(=O)Cl SBB040624 [2,0,0,0,0,0|1,0,0]=3 75 B5R0.1 CCOC(=O)Cl SBB040861 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 COCC(=O)O SBB061376 [2,0,0,0,0,0|1,0,0]=3 77 B5R0.1 CSCC(=O)O SBB053570 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.1 O=C(O)CCBr SBB065770 [2,0,0,0,0,0|1,0,0]=3 79 B5R0.1 O=C(O)CCCl SBB069140 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.3 CCC(N)CC SBB000050 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.3 CCC(N)CC SBB071911 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.3 CC\C(N)=N\O SBB024198 [2,0,0,0,0,0|1,0,1]=4 83 B5R0.5 CC(=O)C(C)Cl SBB060958 [2,0,0,0,0,0|2,0,0]=4 84 B5R0.5 CC(Br)C(=O)O SBB060286 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.5 CC(C)C(=O)Cl SBB060269 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.5 CC(O)C(=O)O SBB065762 [2,0,0,0,0,0|1,0,0]=3 87 B7R0.2 CC(C)CC(=O)NN SBB021012 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.2 CC(O)CC(=O)NN SBB072890 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.2 CCC(C)CC(=O)O SBB008180 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.2 COC(=O)CC(C)=O SBB060889 [1,1,0,0,0,0|0,0,2]=4 91 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [1,1,0,0,0,0|0,0,0]=2 92 B7R0.9 CC(=O)CC(C)(C)O SBB009084 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.9 CC(C)(C)CC(=O)Cl SBB058618 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.9 CC(C)(C)CC(=O)O SBB061347 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.9 CC(C)(O)CC(=O)O SBB053604 [1,1,0,0,0,0|0,0,0]=2 96 B7R0.9 CC(O)CC(C)(C)O SBB061336 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,1,0,0,0,0|1,0,0]=3 98 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,1,0,0,0,0|0,0,0]=2 100 B7R0.5 CC\C=C(/C)C(=O)O SBB069108 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [1,1,0,0,0,0|0,0,0]=2 102 B7R0.5 NC(CCO)C(=O)O SBB065734 [1,1,0,0,0,0|0,0,0]=2 103 B7R0.5 NC(CCS)C(=O)O SBB065757 [1,1,0,0,0,0|0,0,0]=2 104 B7R0.5 NCCC(N)C(=O)O SBB053580 [1,1,0,0,0,0|0,0,0]=2 105 B7R0.5 NCCC(N)C(=O)O SBB066000 [1,1,0,0,0,0|0,0,0]=2 106 B7R0.5 NCCC(O)C(=O)O SBB066010 [1,1,0,0,0,0|1,0,0]=3 107 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [1,1,0,0,0,0|0,0,0]=2 108 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [1,1,0,0,0,0|0,0,1]=3 109 B7R0.10 CCC(Br)C(=O)OC SBB070737 [1,1,0,0,0,0|1,0,0]=3 110 B7R0.10 COC(=O)C(N)CO SBB004026 [1,1,0,0,0,0|0,0,0]=2 111 B7R0.10 COC(=O)C(N)CS SBB054105 [1,1,0,0,0,0|0,1,0]=3 112 B7R0.10 OC[C@H]([C@@H](C)CC)N SBB027248 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.13 CC(Br)(CBr)C(=O)O SBB069110 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.13 CC(C)(CO)C(=O)O SBB053589 [1,1,0,0,0,0|1,0,0]=3 115 B7R0.13 CC(Cl)(CCl)C(=O)O SBB060998 [1,1,0,0,0,0|2,0,0]=4 116 B7R0.13 CCC(C)(C)C(=O)O SBB065772 [1,1,0,0,0,0|1,0,0]=3 117 B7R0.15 CCC(CC)C(=O)O SBB061341 [1,1,0,0,0,0|1,0,0]=3 118 B7R0.15 CCC(OC)C(N)=O SBB116762 [1,1,0,0,0,0|2,0,0]=4 119 B7R0.15 CNC(CS)C(=O)O SBB053575 [1,1,0,0,0,0|0,1,0]=3 120 B7R0.15 O=C(O)C(CBr)CBr SBB069082 [1,1,0,0,0,0|2,0,0]=4 121 B9R0.10 NC(CC(=O)O)C(F)(F)F SBB028325 [0,1,0,0,0,1|2,0,0]=4 122 B9R0.23 COC(=O)[C@@H](N)CC(C)C SBB302662 [0,1,0,0,0,1|1,0,0]=3 123 B9R0.42 COC(=O)C[C@H](N)C(=O)O SBB065788 [0,1,0,0,0,1|0,0,2]=4 124 B9R0.57 OC(=O)C(CC(F)(F)F)N SBB017052 [0,1,0,0,0,1|2,0,0]=4 125 B9R0.57 OC(=O)[C@@H](CS(=O)(=O)O)N SBB006733 [0,1,0,0,0,1|2,0,0]=4 126 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,1,0,0,0,1|1,0,1]=4 127 B9R0.6 CCOC(=O)C(Br)C(C)C SBB005789 [0,2,0,0,0,0|2,0,0]=4 128 B9R0.6 CCOC(=O)[C@@H](N)C(C)C SBB054134 [0,2,0,0,0,0|1,0,0]=3 129 B9R0.27 C=C(OC)C(N)C(=O)OC SBB059282 [0,2,0,0,0,0|0,0,2]=4 130 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC SBB010304 [0,2,0,0,0,0|1,0,0]=3 131 B9R0.27 COC(=O)C(N)C(=O)OC SBB054110 [0,2,0,0,0,0|0,0,2]=4 132 B9R0.27 O=CC(O)C(O)C(O)CO SBB058710 [0,2,0,0,0,0|1,0,1]=4 133 B9R0.33 CC(C)[C@H](NC=O)C(=O)O SBB067253 [0,2,0,0,0,0|1,0,0]=3 134 B9R0.54 CC(C)C(C(=O)O)C(=O)O SBB069125 [0,2,0,0,0,0|2,0,0]=4 135 B9R0.80 CC(C)(S)[C@@](C)(N)C(=O)O SBB059045 [0,2,0,0,0,0|0,1,0]=3 136 B9R0.80 CC(N)(C(=O)O)C(F)(F)F SBB067736 [0,2,0,0,0,0|2,0,0]=4 137 B7R1.2 O=C1C=C(O)CO1 SBB056227 [1,0,0,1,0,0|0,0,2]=4 138 B7R1.2 O=C1COC(=O)C1 SBB008561 [1,0,0,1,0,0|0,0,2]=4 139 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [1,0,0,1,0,0|0,0,0]=2 140 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [1,0,0,1,0,0|1,0,0]=3 141 B7R1.20 O=C(O)CC1CC1 SBB005442 [1,0,0,1,0,0|1,0,0]=3 142 B7R1.4 NC1CCOC1=O SBB004366 [1,0,0,1,0,0|0,0,0]=2 143 B7R1.4 NC1CCOC1=O SBB057192 [1,0,0,1,0,0|0,0,0]=2 144 B7R1.4 NC1CCSC1=O SBB004035 [1,0,0,1,0,0|0,1,0]=3 145 B7R1.4 N[C@@H]1CSC[C@H]1O SBB014689 [1,0,0,1,0,0|0,1,1]=4 146 B7R1.4 N[C@H]1CONC1=O SBB006706 [1,0,0,1,0,0|1,0,0]=3 147 B7R1.4 O=C1OCCC1Br SBB083094 [1,0,0,1,0,0|1,0,0]=3 148 B7R1.18 NC(=O)C1CCC1 SBB111823 [1,0,0,1,0,0|2,0,0]=4 149 B7R1.18 O=C(Cl)C1CCC1 SBB007882 [1,0,0,1,0,0|2,0,0]=4 150 B7R1.18 O=C(O)C1CCC1 SBB053465 [1,0,0,1,0,0|1,0,0]=3 151 B7R1.18 O=C(O)C1CCN1 SBB053470 [1,0,0,1,0,0|0,0,0]=2 152 B7R1.18 O=C(O)C1CNC1 SBB027353 [1,0,0,1,0,0|2,0,0]=4 153 B7R1.18 O=C(O)[C@@H]1CCN1 SBB004365 [1,0,0,1,0,0|0,0,0]=2 154 B7R1.19 CC1(C(=O)Cl)CC1 SBB053677 [1,0,0,1,0,0|2,0,0]=4 155 B7R1.19 CC1(C(=O)O)CC1 SBB053429 [1,0,0,1,0,0|1,0,0]=3 156 B7R1.19 NC1(C(=O)O)CC1 SBB059531 [1,0,0,1,0,0|0,0,0]=2 157 B7R1.19 NC1(C(=O)O)CC1 SBB065741 [1,0,0,1,0,0|0,0,0]=2 158 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,1,0,1|0,0,0]=2 159 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,1,0,1|0,0,0]=2 160 B9R1.36 NC1CS(=O)(=O)CC1O SBB010325 [0,0,0,1,0,1|1,0,1]=4 161 B9R1.112 N[C@@H](CC1CC1)C(=O)O SBB065934 [0,0,0,1,0,1|1,0,0]=3 162 B9R1.138 CC1(C)COC(=O)C1O SBB055782 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.138 CC1(C)COC(=O)[C@@H]1O SBB017517 [0,1,0,1,0,0|2,0,0]=4 164 B7R0.6 CC(=O)CCC(=O)O SBB040561 [1,0,0,0,0,1|0,0,2]=4 165 B7R0.6 CC(=O)NCC(=O)O SBB036034 [1,0,0,0,0,1|0,0,2]=4 166 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,1|1,0,0]=3 167 B7R0.6 CC(C)CNC(N)=O SBB008242 [1,0,0,0,0,1|2,0,0]=4 168 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [1,0,0,0,0,1|1,0,1]=4 169 B7R0.6 O=C(O)CCC(=O)O SBB040562 [1,0,0,0,0,1|1,0,1]=4 170 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,0,0,0,0,2|2,0,0]=4 171 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,0,0,0,0,2|1,0,1]=4 172 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,0,0,0,0,2|1,0,1]=4 173 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,0,0,0,0,2|1,0,1]=4 174 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,0,0,0,0,2|1,0,1]=4 175 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,0,0,0,0,2|2,0,0]=4 176 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,0,0,0,0,2|2,0,0]=4