0 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.4 CC(C)CCCO CS-W007511 [1,0,0,0,0,0|0,0,3]=4 3 B6R0.4 CCOCC(=O)O CS-0071579 [1,0,0,0,0,0|1,0,1]=3 4 B6R0.4 CO\C=C\C(C)=O CS-W013712 [1,0,0,0,0,0|2,0,0]=3 5 B6R0.4 O=C(O)CCCBr CS-W016047 [1,0,0,0,0,0|1,0,2]=4 6 B8R0.23 CC(=O)C(=O)OC(C)C CS-M0668 [0,1,0,0,0,0|2,0,0]=3 7 B8R0.29 O=C(O)\C=C\C(F)(F)F CS-B1753 [0,1,0,0,0,0|2,0,0]=3 8 B8R1.3 CC1=CN=C(O)C=C1 CS-0101601 [0,0,0,1,0,0|1,0,2]=4 9 B8R1.3 CC1=CNC(=O)C=C1 CS-W011282 [0,0,0,1,0,0|1,0,2]=4 10 B8R1.3 CC1=NC=C(O)C=C1 CS-W004681 [0,0,0,1,0,0|2,0,1]=4 11 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,0,0,1,0,0|1,0,2]=4 12 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 13 B8R1.51 CC1(C)CCC(=O)N1 CS-W022267 [0,0,0,1,0,0|1,0,2]=4 14 B8R1.77 CC1(C)C[C@@H]1C(N)=O CS-W013652 [0,0,0,1,0,0|1,0,2]=4 15 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,0,0,0,1,0|2,0,0]=3 16 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,1,0|2,0,1]=4 17 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,0,0,0,1,0|2,0,1]=4 18 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,1,0|2,0,1]=4 19 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,1,0|1,0,2]=4 20 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,1,0|1,0,2]=4 21 B8R0.28 CN(C)C\C=C\C(=O)O CS-M0298 [0,0,0,0,0,1|1,0,0]=2 22 B5R0.1 CC#CC(=O)O CS-W007936 [2,0,0,0,0,0|0,0,2]=4 23 B5R0.1 CN(C)NC=O CS-M2144 [2,0,0,0,0,0|2,0,0]=4 24 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|1,0,1]=4 25 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|1,0,1]=4 26 B5R0.1 O=C(O)\C=C\Br CS-0063842 [2,0,0,0,0,0|1,0,0]=3 27 B7R0.2 C=C\C(O)=N\C(C)C CS-W011259 [1,1,0,0,0,0|2,0,0]=4 28 B7R0.2 COC(=O)CC(=O)O CS-W007829 [1,1,0,0,0,0|1,0,1]=4 29 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [1,1,0,0,0,0|1,0,0]=3 30 B7R0.4 CCO\C=C\C(=O)O CS-W019195 [1,1,0,0,0,0|0,0,0]=2 31 B7R0.4 COC\C=C\C(=O)O CS-0100437 [1,1,0,0,0,0|0,0,0]=2 32 B7R0.4 O=C(O)CCCCBr CS-W017172 [1,1,0,0,0,0|0,0,2]=4 33 B7R0.4 O=C(O)CCCCCl CS-W022362 [1,1,0,0,0,0|0,0,2]=4 34 B7R0.5 CCOC(=O)C(=O)[O-] CS-0046170 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,1,0|0,0,1]=3 36 B9R0.53 CC(C)CC(N)CC(=O)O CS-W021839 [0,1,0,0,0,1|0,0,2]=4 37 B9R0.23 CC(C)OC(=O)C(=O)CBr CS-M0667 [0,2,0,0,0,0|2,0,0]=4 38 B9R0.23 [C@@H](N)(CC(C)C)C(=O)OC CS-W017141 [0,2,0,0,0,0|0,0,2]=4 39 B9R0.48 CCOC(=O)\C=C\N(C)C CS-0028335 [0,2,0,0,0,0|1,0,0]=3 40 B9R0.48 CCOC(=O)\C=C\N(C)C CS-W008982 [0,2,0,0,0,0|1,0,0]=3 41 B7R1.2 CN1C=CC(O)=N1 CS-W004808 [1,0,0,1,0,0|2,0,0]=4 42 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [1,0,0,1,0,0|1,0,1]=4 43 B7R1.3 O=C1COCCO1 CS-0031423 [1,0,0,1,0,0|1,0,1]=4 44 B7R1.3 OC1=NCCC=C1 CS-W006454 [1,0,0,1,0,0|1,0,0]=3 45 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|0,0,2]=4 46 B9R1.35 CC(C)C1=CNC(=N)S1 CS-W007180 [0,0,0,1,0,1|1,1,0]=4 47 B9R1.35 CC(C)N1C=CC(=O)N1 CS-B1383 [0,0,0,1,0,1|1,0,0]=3 48 B9R1.35 CC1=CC=C(C(=O)O)S1 CS-W004720 [0,0,0,1,0,1|1,0,1]=4 49 B9R1.35 CC1=CSC(C(=O)O)=N1 CS-W008124 [0,0,0,1,0,1|1,0,1]=4 50 B9R1.35 CC1=NC(C(=O)O)=CO1 CS-0061380 [0,0,0,1,0,1|1,0,1]=4 51 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 CS-0101206 [0,0,0,1,0,1|1,0,0]=3 52 B9R1.10 CC1(C)OCC(=O)CO1 CS-W006362 [0,1,0,1,0,0|1,0,1]=4 53 B9R1.38 CC1(C)CC(=O)OC1=O CS-W007998 [0,1,0,1,0,0|2,0,0]=4 54 B9R1.38 CC1(C)OC(=O)NC1=O CS-0013093 [0,1,0,1,0,0|1,0,0]=3 55 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,2,0|1,0,0]=3 56 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,0,0,0,2,0|2,0,0]=4