0 B7R0.9 CC(=O)CC(C)(C)O SBB009084 [0,0,0,0,0,0|0,1,0]=1 1 B7R0.9 CC(=O)NC(C)(C)C SBB008192 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.9 CC(C)(C)CC(=O)Cl SBB058618 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.9 CC(C)(C)CC(=O)O SBB061347 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.9 CC(C)(C)NC(N)=O SBB008606 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.9 CC(C)(O)CC(=O)O SBB053604 [0,0,0,0,0,0|1,1,0]=2 6 B7R0.9 CC(C)=CC(C)(C)C SBB060469 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.9 CC(O)CC(C)(C)N SBB084391 [0,0,0,0,0,0|1,0,2]=3 8 B7R0.9 CC(O)CC(C)(C)O SBB061336 [0,0,0,0,0,0|0,1,2]=3 9 B7R0.9 C[N+](C)(C)CC(=O)[O-] SBB060872 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.9 N(C(C)C)C(C)(C)C SBB006672 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.2 C=C(C)OC(C)=O SBB056824 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.2 CC(=O)C=C(C)C SBB040870 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.2 CC(=O)CC(C)=O SBB009914 [1,0,0,0,0,0|0,1,1]=3 14 B6R0.2 CC(=O)CC(C)C SBB060384 [1,0,0,0,0,0|0,0,0]=1 15 B6R0.2 CC(=O)CC(N)=O SBB061675 [1,0,0,0,0,0|1,1,1]=4 16 B6R0.2 CC(=O)\C=C(\C)N SBB007945 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.2 CC(=O)\C=C(\C)[O-] SBB080715 [1,0,0,0,0,0|0,1,2]=4 18 B6R0.2 CC(C)=CC(=O)O SBB065769 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.2 CC(C)CB(O)O SBB062832 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.2 CC(C)CC(=O)Cl SBB040623 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.2 CC(C)CC(C)Br SBB007950 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.2 CC(C)CC(C)O SBB061337 [1,0,0,0,0,0|0,0,2]=3 23 B6R0.2 CC(C)CC(N)=O SBB028167 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.2 CC(C)NC(C)C SBB059763 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.2 CC(O)CC(=O)O SBB065815 [1,0,0,0,0,0|1,1,0]=3 26 B6R0.2 CC(O)CN(C)C SBB060002 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.2 CN(C)CC(=O)O SBB065779 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.5 CC#CC(C)(C)O SBB009136 [1,0,0,0,0,0|0,1,2]=4 30 B6R0.5 CC(C)(C)CCCl SBB059953 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.5 CC(C)(C)CCN SBB059532 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.5 CC(C)(C)N=C=O SBB067148 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.5 CC(C)(C)ON=O SBB007659 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.5 CCCC(C)(C)N SBB052122 [1,0,0,0,0,0|1,0,1]=3 35 B6R0.5 CCNC(C)(C)C SBB052124 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.5 O=CCC(F)(F)F SBB017338 [1,0,0,0,0,0|3,0,0]=4 37 B8R0.24 C#CC(=O)OC(C)(C)C SBB067435 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.24 C=CC(=O)NC(C)(C)C SBB008122 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.24 CC(C)(C)CC(=O)NN SBB021013 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.24 CC(C)(C)NC(=O)CCl SBB016593 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.24 CC(C)(C)NC(=O)CN SBB302535 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.24 CC(C)(C)OC(=O)CBr SBB070756 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.24 CC(C)(C)OC(=O)CN SBB003877 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.24 CC(C)(C)OC(=O)CN SBB069858 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.24 CC(C)(C)OC(=O)NN SBB056790 [0,1,0,0,0,0|3,0,0]=4 46 B8R0.24 CC(C)(C)OC(=O)NO SBB059490 [0,1,0,0,0,0|3,0,0]=4 47 B8R0.24 CC(CO)CC(C)(C)C SBB072702 [0,1,0,0,0,0|1,0,2]=4 48 B8R0.24 CCC(=O)NC(C)(C)C SBB060291 [0,1,0,0,0,0|2,0,0]=3 49 B8R0.24 CNC(=O)OC(C)(C)C SBB085461 [0,1,0,0,0,0|2,0,0]=3 50 B8R0.24 COC(=O)CS(C)(=O)=O SBB054133 [0,1,0,0,0,0|2,1,0]=4 51 B8R0.24 C[N+](C)(C)CC(=O)NN SBB058026 [0,1,0,0,0,0|3,0,0]=4 52 B8R0.27 CC(C)(C)C(=O)C(=O)O SBB065803 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SBB006594 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.27 CC(C)(F)C(N)C(=O)O SBB028246 [0,1,0,0,0,0|2,0,0]=3 55 B8R0.27 CC(C)(S)[C@H](N)C(=O)O SBB000102 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.33 CC(C)(C)CC(C)(C)N SBB058651 [0,1,0,0,0,0|2,0,1]=4 57 B8R0.34 C#CC(C)(C)NC(C)=O SBB001903 [0,1,0,0,0,0|2,0,0]=3 58 B8R0.34 C(=O)C(C)(C)CN(C)C SBB007757 [0,1,0,0,0,0|2,1,0]=4 59 B8R0.34 CC(C)CC(C)(C)CO SBB061316 [0,1,0,0,0,0|1,1,1]=4 60 B8R0.34 CCC(C)(C)NC(C)=O SBB056853 [0,1,0,0,0,0|2,0,0]=3 61 B8R0.34 CCC(C)(C)OC(C)=O SBB060028 [0,1,0,0,0,0|2,0,0]=3 62 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,0,0,1,0,0|2,0,0]=3 64 B6R0.7 CC(=O)C(C)(C)C SBB060385 [0,0,0,0,1,0|1,0,0]=2 65 B6R0.7 CC(=O)C(C)(C)Cl SBB008903 [0,0,0,0,1,0|1,0,0]=2 66 B6R0.7 CC(=O)C(C)(C)N SBB013635 [0,0,0,0,1,0|1,0,0]=2 67 B6R0.7 CC(C)(Br)C(=O)O SBB065985 [0,0,0,0,1,0|2,0,0]=3 68 B6R0.7 CC(C)(C)C(=N)N SBB072322 [0,0,0,0,1,0|3,0,0]=4 69 B6R0.7 CC(C)(C)C(=O)Cl SBB060922 [0,0,0,0,1,0|2,0,0]=3 70 B6R0.7 CC(C)(C)C(N)=O SBB028170 [0,0,0,0,1,0|2,0,0]=3 71 B6R0.7 CC(C)(C)[S@](N)=O SBB056498 [0,0,0,0,1,0|3,0,0]=4 72 B6R0.7 CC(C)(N)C(=O)O SBB028178 [0,0,0,0,1,0|2,0,0]=3 73 B6R0.7 CC(C)(O)C(=O)O SBB065771 [0,0,0,0,1,0|1,1,0]=3 74 B6R0.7 NC(C)C(C)(C)C SBB005830 [0,0,0,0,1,0|2,0,1]=4 75 B8R0.29 C=C(C)C#CC(C)(C)O SBB002336 [0,0,0,0,0,1|1,1,1]=4 76 B8R0.29 CC(=O)OCC(F)(F)F SBB086219 [0,0,0,0,0,1|3,0,0]=4 77 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,0,0,0,0,1|2,0,0]=3 78 B8R0.29 CC(C)CCC(C)(C)O SBB072704 [0,0,0,0,0,1|1,1,1]=4 79 B5R0.1 CC(=O)CC#N SBB014113 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.1 CC(C)CCBr SBB061181 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.1 CC(C)CCO SBB060162 [2,0,0,0,0,0|0,0,2]=4 82 B5R0.1 CC(C)CNN SBB042741 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.1 CC(C)N=C=O SBB046976 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.1 CCCC(=O)Cl SBB040624 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.1 CCOC(=O)Cl SBB040861 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.1 COCC(=O)O SBB061376 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.1 CS(=O)CCN SBB050811 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.1 CSCC(=O)O SBB053570 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.1 O=C(O)CCBr SBB065770 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.1 O=C(O)CCCl SBB069140 [2,0,0,0,0,0|2,0,0]=4 91 B7R0.2 CC(C)CC(=O)NN SBB021012 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.2 CC(C)NC(=O)CBr SBB051007 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.2 CC(C)NC(=O)CCl SBB016573 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.2 CC(C)NC(=O)CN SBB085357 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.2 CC(C)OC(=O)CCl SBB040600 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.2 CC(C)OC(=O)CS SBB061230 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.2 CC(CO)CN(C)C SBB046544 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.2 CC(O)CC(=O)NN SBB072890 [1,1,0,0,0,0|1,1,0]=4 99 B7R0.2 CCC(=O)OC(C)C SBB061101 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.2 CCC(C)CC(=O)O SBB008180 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.2 CCC(C)NC(N)=O SBB008605 [1,1,0,0,0,0|2,0,0]=4 102 B7R0.2 CC\C(C)=C\C(C)C SBB060471 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.2 COC(=O)CC(C)=O SBB060889 [1,1,0,0,0,0|0,1,1]=4 104 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [1,1,0,0,0,0|1,1,0]=4 105 B7R0.16 CC(=O)C(Cl)C(C)=O SBB058797 [1,1,0,0,0,0|0,1,1]=4 106 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [1,1,0,0,0,0|2,0,0]=4 107 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [1,1,0,0,0,0|1,0,0]=3 109 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [1,1,0,0,0,0|1,0,0]=3 110 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [1,1,0,0,0,0|1,0,0]=3 111 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [1,1,0,0,0,0|1,1,0]=4 113 B7R0.8 CCNCC(C)(C)C SBB080378 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.8 CNCCC(C)(C)C SBB080385 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.14 CCC(O)C(C)(C)C SBB008540 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.13 CC(Br)(CBr)C(=O)O SBB069110 [0,1,0,0,1,0|2,0,0]=4 117 B7R0.13 CC(C)(CO)C(=O)O SBB053589 [0,1,0,0,1,0|1,1,0]=4 118 B7R0.13 CC(Cl)(CCl)C(=O)O SBB060998 [0,1,0,0,1,0|2,0,0]=4 119 B7R0.13 CCC(C)(C)C(=O)O SBB065772 [0,1,0,0,1,0|2,0,0]=4 120 B9R0.21 CCC(=O)CNC(C)(C)C SBB002890 [0,1,0,0,0,1|1,0,0]=3 121 B9R0.57 CC(=O)C(C)NC(C)(C)C SBB002891 [0,1,0,0,0,1|1,0,0]=3 122 B9R0.64 C#CC(C)(C)NCC(C)=O SBB013771 [0,1,0,0,0,1|1,0,0]=3 123 B9R0.44 CC(C)(C)NC(=O)CC#N SBB047977 [0,2,0,0,0,0|2,0,0]=4 124 B9R0.44 CC(C)(C)OC(=O)CC#N SBB065778 [0,2,0,0,0,0|2,0,0]=4 125 B9R0.44 CC(C)(C)OC(=O)CCN SBB070260 [0,2,0,0,0,0|2,0,0]=4 126 B9R0.44 CCOC(=O)CC(C)(C)C SBB116857 [0,2,0,0,0,0|1,0,0]=3 127 B9R0.80 CC(C)(S)[C@@](C)(N)C(=O)O SBB059045 [0,2,0,0,0,0|1,0,0]=3 128 B9R0.11 CC(C)(CC(=O)O)C(=O)O SBB061664 [0,2,0,0,0,0|1,1,0]=4 129 B9R0.63 COP(=O)(CC(C)=O)OC SBB058296 [0,2,0,0,0,0|1,1,0]=4 130 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [1,0,0,1,0,0|1,1,0]=4 131 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [1,0,0,1,0,0|1,0,0]=3 132 B7R1.20 O=C(O)CC1CC1 SBB005442 [1,0,0,1,0,0|1,0,0]=3 133 B7R1.14 CC1(C)COCN1 SBB059841 [1,0,0,1,0,0|2,0,0]=4 134 B7R1.26 CC(C)(O)C1CC1 SBB059210 [1,0,0,1,0,0|0,1,1]=4 135 B7R1.19 CC1(C(=O)Cl)CC1 SBB053677 [0,0,0,1,1,0|2,0,0]=4 136 B7R1.19 CC1(C(=O)O)CC1 SBB053429 [0,0,0,1,1,0|2,0,0]=4 137 B7R1.19 NC1(C(=O)O)CC1 SBB059531 [0,0,0,1,1,0|2,0,0]=4 138 B7R1.19 NC1(C(=O)O)CC1 SBB065741 [0,0,0,1,1,0|2,0,0]=4 139 B9R1.10 CC1(C)COC(=O)OC1 SBB007778 [0,0,0,1,0,1|2,0,0]=4 140 B9R1.10 O=C1CCC(F)(F)CC1 SBB085853 [0,0,0,1,0,1|2,0,0]=4 141 B9R1.66 CC1(C)CC(=O)CCO1 SBB048828 [0,1,0,1,0,0|0,1,0]=3 142 B9R1.138 CC1(C)COC(=O)C1O SBB055782 [0,1,0,1,0,0|2,0,0]=4 143 B9R1.138 CC1(C)COC(=O)[C@@H]1O SBB017517 [0,1,0,1,0,0|2,0,0]=4 144 B9R1.125 CC1=NOC(C)(CN)C1 SBB027040 [0,1,0,1,0,0|1,1,0]=4 145 B9R1.128 O=C(O)CC1(CS)CC1 SBB053445 [0,1,0,1,0,0|1,0,0]=3 146 B5R0.5 CC(=O)C(C)Cl SBB060958 [1,0,0,0,1,0|1,0,0]=3 147 B5R0.5 CC(=O)C(F)F SBB021370 [1,0,0,0,1,0|2,0,0]=4 148 B5R0.5 CC(=S)N(C)C SBB007924 [1,0,0,0,1,0|1,1,0]=4 149 B5R0.5 CC(Br)C(=O)O SBB060286 [1,0,0,0,1,0|2,0,0]=4 150 B5R0.5 CC(C)C(=N)N SBB056456 [1,0,0,0,1,0|2,0,0]=4 151 B5R0.5 CC(C)C(=O)Cl SBB060269 [1,0,0,0,1,0|1,0,0]=3 152 B5R0.5 CC(O)C(=O)O SBB065762 [1,0,0,0,1,0|1,1,0]=4 153 B5R0.5 CN(C)C(=O)Cl SBB040876 [1,0,0,0,1,0|2,0,0]=4 154 B5R0.5 CN(C)C(=O)[O-] SBB059132 [1,0,0,0,1,0|2,0,0]=4 155 B7R0.6 CC(=O)CCC(C)=O SBB040811 [1,0,0,0,0,1|0,1,1]=4 156 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,1|1,0,0]=3 157 B7R0.6 CC(C)CCC(C)N SBB008544 [1,0,0,0,0,1|1,0,1]=4 158 B7R0.6 CC(C)CCC(C)O SBB061318 [1,0,0,0,0,1|0,0,2]=4 159 B7R0.6 CC(C)CNC(C)C SBB046539 [1,0,0,0,0,1|1,0,1]=4 160 B7R0.6 CC(C)CNC(N)=O SBB008242 [1,0,0,0,0,1|1,0,0]=3 161 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [1,0,0,0,0,1|1,0,1]=4 162 B7R0.6 CC(O)COC(C)C SBB061008 [1,0,0,0,0,1|0,0,2]=4 163 B9R0.56 CC(=O)OCC[N+](C)(C)C SBB058711 [0,0,0,0,0,2|2,0,0]=4 164 B9R0.56 CC(C)(C)NCCC(N)=O SBB116748 [0,0,0,0,0,2|2,0,0]=4 165 B9R0.56 CC(C)(C)SCCC(=O)O SBB019266 [0,0,0,0,0,2|2,0,0]=4