0 B6R0.4 C#CCCC(=O)O CS-W008784 [1,0,0,0,0,0|1,0,1]=3 1 B6R0.4 C=CCCC(=O)O CS-W009138 [1,0,0,0,0,0|1,0,0]=2 2 B6R0.4 CC(=O)NCCO CS-W013689 [1,0,0,0,0,0|2,0,1]=4 3 B6R0.4 CCOCC(=O)O CS-0071579 [1,0,0,0,0,0|2,0,1]=4 4 B6R0.4 N#CCCC(=O)O CS-W018565 [1,0,0,0,0,0|1,0,1]=3 5 B6R0.4 O=C(O)CCCBr CS-W016047 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,1,0,0,0,0|2,0,0]=3 7 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,1,0,0,0,0|2,0,0]=3 8 B8R0.23 N[C@@H](CS(=O)O)C(=O)O CS-W017946 [0,1,0,0,0,0|1,0,0]=2 9 B8R1.3 O=C1CC[C@@H](O)CN1 CS-D0041 [0,0,0,1,0,0|2,0,1]=4 10 B8R1.3 O=C1CC[C@H](O)CN1 CS-D0042 [0,0,0,1,0,0|2,0,1]=4 11 B8R1.3 O=C1COC(=O)CO1 CS-0046191 [0,0,0,1,0,0|2,0,0]=3 12 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,0,0,1,0,0|1,0,1]=3 13 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,0,0,1,0,0|1,0,1]=3 14 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,1,0|1,0,2]=4 15 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,0,0,0,1,0|2,0,0]=3 16 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,1,0|1,0,2]=4 17 B8R0.28 CC(=O)NCCC(=O)O CS-0005652 [0,0,0,0,0,1|1,0,0]=2 18 B5R0.1 CC(=O)CCCl CS-W022162 [2,0,0,0,0,0|2,0,0]=4 19 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|1,0,1]=4 20 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|1,0,1]=4 21 B5R0.1 N=C(O)CCN CS-W007497 [2,0,0,0,0,0|2,0,0]=4 22 B5R0.1 O=C(O)\C=C\Br CS-0063842 [2,0,0,0,0,0|1,0,1]=4 23 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [1,1,0,0,0,0|1,0,1]=4 24 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [1,1,0,0,0,0|1,0,1]=4 25 B7R0.3 COC(=O)CCCBr CS-W004701 [1,1,0,0,0,0|1,0,1]=4 26 B7R0.3 COC(=O)CCCCl CS-0001466 [1,1,0,0,0,0|1,0,1]=4 27 B7R0.4 C#CCCCC(=O)O CS-W009272 [1,1,0,0,0,0|1,0,1]=4 28 B7R0.4 C#CCOCC(=O)O CS-0070099 [1,1,0,0,0,0|1,0,1]=4 29 B7R0.4 O=C(O)CCCCBr CS-W017172 [1,1,0,0,0,0|1,0,1]=4 30 B7R0.4 O=C(O)CCCCCl CS-W022362 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.4 O=C([O-])CCCCO CS-0047732 [1,1,0,0,0,0|0,0,2]=4 32 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [1,1,0,0,0,0|2,0,0]=4 33 B7R0.5 NCCC(N)C(=O)O CS-W010735 [1,1,0,0,0,0|1,0,1]=4 34 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [1,1,0,0,0,0|0,1,1]=4 35 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,1,0|1,0,1]=4 37 B9R0.1 COC(=O)CCCC(C)=O CS-0090564 [0,1,0,0,0,1|1,0,0]=3 38 B9R0.7 C[C@H](CCC(=O)O)C(=O)O CS-0063209 [0,1,0,0,0,1|0,0,0]=2 39 B9R0.42 COC(=O)C[C@@H](N)C(=O)O CS-0059140 [0,2,0,0,0,0|0,0,0]=2 40 B9R0.48 C=C(C)CCC(=O)OCC CS-W018285 [0,2,0,0,0,0|2,0,0]=4 41 B9R0.48 CCOC(=O)NCC(=O)O CS-0106586 [0,2,0,0,0,0|1,0,0]=3 42 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O CS-M3551 [0,2,0,0,0,0|0,0,0]=2 43 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-M3550 [0,2,0,0,0,0|0,0,0]=2 44 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [1,0,0,1,0,0|1,0,0]=3 45 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [1,0,0,1,0,0|1,0,1]=4 46 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [1,0,0,1,0,0|1,0,1]=4 47 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 CS-0101213 [0,0,0,1,0,1|1,0,1]=4 49 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 CS-M0679 [0,0,0,1,0,1|1,0,1]=4 50 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-0020162 [0,0,0,1,0,1|1,0,1]=4 51 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-W003511 [0,0,0,1,0,1|1,0,1]=4 52 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 CS-D0218 [0,0,0,1,0,1|0,0,0]=2 53 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,0,0,0,2,0|2,0,0]=4 54 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,0,0,0,2,0|1,0,1]=4 55 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,0,0,0,2,0|0,0,0]=2