0 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.4 C#CCCC(=O)O CS-W008784 [1,0,0,0,0,0|0,0,3]=4 3 B6R0.4 C=CCCC(=O)O CS-W009138 [1,0,0,0,0,0|0,0,2]=3 4 B6R0.4 CC(=O)NCCO CS-W013689 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.4 CC(C)CCCO CS-W007511 [1,0,0,0,0,0|0,0,3]=4 6 B6R0.4 CCOCC(=O)O CS-0071579 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.4 CO\C=C\C(C)=O CS-W013712 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 N#CCCC(=O)O CS-W018565 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.4 O=C(O)CCCBr CS-W016047 [1,0,0,0,0,0|1,0,2]=4 10 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,1,0,0,0,0|2,0,0]=3 11 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,1,0,0,0,0|2,0,0]=3 12 B8R1.3 CC1=CN=C(O)C=C1 CS-0101601 [0,0,0,1,0,0|1,0,2]=4 13 B8R1.3 CC1=CNC(=O)C=C1 CS-W011282 [0,0,0,1,0,0|1,0,2]=4 14 B8R1.3 CC1=CNC(=O)C=N1 CS-W008795 [0,0,0,1,0,0|3,0,0]=4 15 B8R1.3 CC1=NC=C(O)C=C1 CS-W004681 [0,0,0,1,0,0|2,0,1]=4 16 B8R1.3 CN1CCC(=O)CC1 CS-W009198 [0,0,0,1,0,0|2,0,1]=4 17 B8R1.3 O=C1COC(=O)CO1 CS-0046191 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,0,0,1,0,0|1,0,2]=4 19 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,0,0,1,0,0|1,0,2]=4 20 B8R1.51 CC1(C)CCC(=O)N1 CS-W022267 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.77 CC1(C)C[C@@H]1C(N)=O CS-W013652 [0,0,0,1,0,0|1,0,2]=4 22 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,0,0,0,1,0|2,0,1]=4 23 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,1,0|2,0,0]=3 24 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,0,0,0,1,0|2,0,0]=3 25 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,1,0|2,0,0]=3 26 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,1,0|1,0,2]=4 27 B6R0.2 CN(C)CC(N)=S CS-W021439 [0,0,0,0,1,0|2,1,0]=4 28 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,0,0,0,1,0|3,0,0]=4 29 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,1,0|1,0,2]=4 30 B8R0.28 CC(=O)NCCC(=O)O CS-0005652 [0,0,0,0,0,1|1,0,1]=3 31 B8R0.28 CN(C)C\C=C\C(=O)O CS-M0298 [0,0,0,0,0,1|1,0,1]=3 32 B5R0.1 CC#CC(=O)O CS-W007936 [2,0,0,0,0,0|0,0,2]=4 33 B5R0.1 CN(C)NC=O CS-M2144 [2,0,0,0,0,0|2,0,0]=4 34 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|1,0,0]=3 35 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|1,0,0]=3 36 B5R0.1 O=C(O)\C=C\Br CS-0063842 [2,0,0,0,0,0|1,0,0]=3 37 B7R0.2 COC(=O)CC(=O)O CS-W007829 [1,1,0,0,0,0|1,0,0]=3 38 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [1,1,0,0,0,0|1,0,1]=4 39 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [1,1,0,0,0,0|1,0,1]=4 40 B7R0.4 CCO\C=C\C(=O)O CS-W019195 [1,1,0,0,0,0|0,0,2]=4 41 B7R0.4 COC\C=C\C(=O)O CS-0100437 [1,1,0,0,0,0|0,0,2]=4 42 B7R0.4 O=C(O)CCCCBr CS-W017172 [1,1,0,0,0,0|0,0,2]=4 43 B7R0.4 O=C(O)CCCCCl CS-W022362 [1,1,0,0,0,0|0,0,2]=4 44 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,1,0|2,0,0]=4 46 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,1,0|0,0,1]=3 47 B9R0.1 COC(=O)CCCC(C)=O CS-0090564 [0,1,0,0,0,1|1,0,1]=4 48 B9R0.53 CC(C)CC(N)CC(=O)O CS-W021839 [0,1,0,0,0,1|0,0,2]=4 49 B9R0.23 [C@@H](N)(CC(C)C)C(=O)OC CS-W017141 [0,2,0,0,0,0|0,0,2]=4 50 B9R0.42 COC(=O)C[C@@H](N)C(=O)O CS-0059140 [0,2,0,0,0,0|1,0,1]=4 51 B9R0.48 C=C(C)CCC(=O)OCC CS-W018285 [0,2,0,0,0,0|0,0,2]=4 52 B9R0.48 CCOC(=O)NCC(=O)O CS-0106586 [0,2,0,0,0,0|2,0,0]=4 53 B9R0.48 CCOC(=O)\C=C\N(C)C CS-0028335 [0,2,0,0,0,0|1,0,1]=4 54 B9R0.48 CCOC(=O)\C=C\N(C)C CS-W008982 [0,2,0,0,0,0|1,0,1]=4 55 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [1,0,0,1,0,0|1,0,1]=4 56 B7R1.3 O=C1COCCO1 CS-0031423 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|0,0,2]=4 58 B9R1.35 CC1=CC=C(C(=O)O)S1 CS-W004720 [0,0,0,1,0,1|1,0,1]=4 59 B9R1.35 CC1=CSC(C(=O)O)=N1 CS-W008124 [0,0,0,1,0,1|1,0,1]=4 60 B9R1.35 CC1=NC(C(=O)O)=CO1 CS-0061380 [0,0,0,1,0,1|1,0,1]=4 61 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 CS-0101206 [0,0,0,1,0,1|1,0,1]=4 62 B9R1.10 CC1(C)OCC(=O)CO1 CS-W006362 [0,1,0,1,0,0|1,0,1]=4 63 B9R1.38 CC1(C)OC(=O)NC1=O CS-0013093 [0,1,0,1,0,0|1,0,1]=4 64 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,0,0,0,2,0|1,0,1]=4 65 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,0,0,0,2,0|1,0,1]=4 66 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,2,0|1,0,1]=4 67 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,0,0,0,2,0|2,0,0]=4