0 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,0,0|1,0,1]=2 4 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CC#CC(=O)O CS-W007936 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CC(=O)CC#N CS-W020196 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 CC(=O)CCCl CS-W022162 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CCOC(=N)N CS-W019160 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 CCOC(=S)[S-] CS-W020193 [1,0,0,0,0,0|1,1,1]=4 12 B5R0.1 CN(C)NC=O CS-M2144 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,0,0,0,0,0|3,0,0]=4 16 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,1,0,0,0,0|2,0,0]=3 18 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,1,0,0,0,0|1,0,2]=4 20 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,0,0|3,0,0]=4 21 B7R1.2 CC1=CN=C(C)N1 CS-W013729 [0,0,0,1,0,0|3,0,0]=4 22 B7R1.2 CC1=CNC(C)=C1 CS-W011342 [0,0,0,1,0,0|3,0,0]=4 23 B7R1.2 CC1=NNC(=S)O1 CS-0061408 [0,0,0,1,0,0|2,1,0]=4 24 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,0,0,1,0,0|2,0,1]=4 25 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,0,0,1,0,0|1,0,0]=2 26 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,0,0,0,1,0|2,0,1]=4 27 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,0,0,0,1,0|1,0,0]=2 28 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,1,0|2,0,1]=4 29 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,0,0,0,1,0|2,0,1]=4 30 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,0,0,0,1,0|2,0,0]=3 31 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,0,0,0,0,1|2,0,0]=3 32 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,1|2,0,1]=4 33 B4R0.1 CC(=O)CN CS-W004850 [2,0,0,0,0,0|1,0,1]=4 34 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|0,0,2]=4 35 B6R0.1 CC#CC(=O)OC CS-0066219 [1,1,0,0,0,0|1,0,1]=4 36 B6R0.1 CCOC(=O)C#N CS-0022374 [1,1,0,0,0,0|0,0,2]=4 37 B6R0.1 CCOC(=O)CO CS-W019892 [1,1,0,0,0,0|0,0,1]=3 38 B6R0.1 COC(=O)\C=C\I CS-0042162 [1,1,0,0,0,0|2,0,0]=4 39 B6R0.4 CC(=O)NCCN CS-W013694 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.4 CC(=O)NCCO CS-W013689 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.4 CCOCC(=O)O CS-0071579 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.4 CO\C=C\C(C)=O CS-W013712 [1,1,0,0,0,0|1,0,0]=3 43 B8R0.23 CC(=O)C(=O)OC(C)C CS-M0668 [0,1,0,0,0,1|1,0,1]=4 44 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,1,0,0,0,1|1,0,0]=3 45 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,1,0,0,0,1|1,0,0]=3 46 B8R0.19 CCC(=O)CC(=O)CC CS-W013466 [0,2,0,0,0,0|1,0,0]=3 47 B8R0.19 CN\C(C)=C\C(=O)OC CS-M1728 [0,2,0,0,0,0|2,0,0]=4 48 B8R0.24 CC(C)(C)OC(=O)CN CS-W019643 [0,2,0,0,0,0|1,0,1]=4 49 B8R0.24 CNC(=O)OC(C)(C)C CS-W007463 [0,2,0,0,0,0|1,0,1]=4 50 B8R0.24 CS(=O)(=O)NC(=O)CCl CS-M3075 [0,2,0,0,0,0|2,0,0]=4 51 B6R1.2 CC1=NN=CO1 CS-W018813 [1,0,0,1,0,0|2,0,0]=4 52 B6R1.2 O=C1C=CCC1 CS-W011359 [1,0,0,1,0,0|1,0,0]=3 53 B6R1.2 O=C1C=CCO1 CS-W008270 [1,0,0,1,0,0|2,0,0]=4 54 B6R1.2 O=C1CCOC1 CS-D1574 [1,0,0,1,0,0|2,0,0]=4 55 B8R1.3 O=C1COC(=O)CO1 CS-0046191 [0,0,0,1,0,1|1,0,0]=3 56 B8R1.1 CC1=NC=C(C=O)O1 CS-W021727 [0,1,0,1,0,0|1,0,1]=4 57 B8R1.1 O=C1CCC(CBr)O1 CS-M2142 [0,1,0,1,0,0|1,0,1]=4 58 B8R1.4 NC1=CC(=O)CCC1 CS-0032855 [0,1,0,1,0,0|2,0,0]=4 59 B8R1.18 CC1=CC(=O)OC1=O CS-0007668 [0,1,0,1,0,0|0,0,1]=3 60 B8R1.50 CC1C(=O)CCC1=O CS-W013660 [0,1,0,1,0,0|1,0,0]=3 61 B8R1.50 O=C1CCC(=O)N1I CS-W008878 [0,1,0,1,0,0|1,0,0]=3 62 B8R0.28 CC(=O)NCCC(=O)O CS-0005652 [0,0,0,0,0,2|2,0,0]=4