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|2,0,0]=2 3 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.2 CN(C)CC(N)=S CS-W021439 [0,0,0,0,0,0|2,1,1]=4 6 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,0,0|1,0,3]=4 8 B5R0.1 CC#CC(=O)O CS-W007936 [1,0,0,0,0,0|0,0,2]=3 9 B5R0.1 CN(C)NC=O CS-M2144 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.1 C\C(N)=C\C#N CS-0005803 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,0,0,0,0,0|1,0,0]=2 14 B7R0.2 C=C\C(O)=N\C(C)C CS-W011259 [0,1,0,0,0,0|2,0,1]=4 15 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,1,0,0,0,0|1,0,1]=3 16 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,1,0,0,0,0|1,0,2]=4 17 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,1,0,0,0,0|2,0,0]=3 18 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,1,0,0,0,0|1,0,2]=4 19 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,1,0,0,0,0|1,0,2]=4 20 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,1,0,0,0,0|1,0,2]=4 21 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,0,0|0,0,2]=3 23 B7R1.2 CC1=CNC(C)=C1 CS-W011342 [0,0,0,1,0,0|2,0,1]=4 24 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,0,0,1,0,0|1,0,1]=3 25 B7R1.2 NC1=CC(=O)NN1 CS-W005676 [0,0,0,1,0,0|3,0,0]=4 26 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,0,0,1,0,0|1,0,2]=4 27 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,0,0,1,0,0|2,0,1]=4 28 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [0,0,0,1,0,0|1,0,2]=4 29 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [0,0,0,1,0,0|1,0,2]=4 30 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,0,0,0,1,0|1,0,1]=3 31 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,0,0,0,1,0|1,0,1]=3 32 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,1,0|1,0,1]=3 33 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,0,0,0,1,0|2,0,1]=4 34 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,0,0,0,1,0|2,0,0]=3 35 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,0,0,0,0,1|2,0,0]=3 36 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,1|2,0,1]=4 37 B4R0.1 CC(=N)NO CS-W008635 [2,0,0,0,0,0|2,0,0]=4 38 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.1 CC#CC(=O)OC CS-0066219 [1,1,0,0,0,0|0,0,2]=4 40 B6R0.1 CCOC(=O)CO CS-W019892 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.1 COC(=O)\C=C\I CS-0042162 [1,1,0,0,0,0|1,0,0]=3 42 B6R0.3 C=CC(C)C(=O)O CS-0006592 [1,1,0,0,0,0|0,0,2]=4 43 B6R0.3 CC(C)C(=N)NO CS-W011311 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.3 CCC(N)C(=O)O CS-W011306 [1,1,0,0,0,0|0,0,2]=4 45 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [1,1,0,0,0,0|0,0,2]=4 46 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [1,1,0,0,0,0|1,0,1]=4 47 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.4 C=CCCC(=O)O CS-W009138 [1,1,0,0,0,0|0,0,2]=4 49 B6R0.4 CCOCC(=O)O CS-0071579 [1,1,0,0,0,0|0,0,2]=4 50 B6R0.4 CO\C=C\C(C)=O CS-W013712 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.4 O=C(O)CCCBr CS-W016047 [1,1,0,0,0,0|0,0,2]=4 52 B8R0.23 CC(=O)C(=O)OC(C)C CS-M0668 [0,1,0,0,0,1|1,0,1]=4 53 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,1,0,0,0,1|1,0,1]=4 54 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,1,0,0,0,1|1,0,1]=4 55 B8R0.2 [C@@H](N)(C(=O)O)[C@@H](C)OC CS-W008464 [0,2,0,0,0,0|0,0,2]=4 56 B8R0.5 CCC\C(C)=C\C(=O)O CS-0072967 [0,2,0,0,0,0|0,0,0]=2 57 B8R0.19 CN\C(C)=C\C(=O)OC CS-M1728 [0,2,0,0,0,0|0,0,0]=2 58 B8R0.34 CC(C)(CN)CC(=O)O CS-0016326 [0,2,0,0,0,0|0,0,2]=4 59 B8R0.27 CC(C)(C)C(=O)C(=O)O CS-W005305 [0,2,0,0,0,0|0,0,1]=3 60 B8R0.18 CN[C@H](C(=O)O)C(C)C CS-0010219 [0,2,0,0,0,0|0,0,2]=4 61 B6R1.2 CC1=CC=CS1 CS-W011331 [1,0,0,1,0,0|2,0,0]=4 62 B6R1.2 CC1=COC=N1 CS-0028372 [1,0,0,1,0,0|1,0,1]=4 63 B6R1.2 CC1=NON=C1 CS-0063186 [1,0,0,1,0,0|2,0,0]=4 64 B6R1.2 O=C1C=CCC1 CS-W011359 [1,0,0,1,0,0|1,0,0]=3 65 B6R1.2 O=C1C=CCO1 CS-W008270 [1,0,0,1,0,0|0,0,0]=2 66 B6R1.2 O=C1C=CNN1 CS-W004179 [1,0,0,1,0,0|2,0,0]=4 67 B6R1.3 O=CNC1CC1 CS-M1370 [1,0,0,1,0,0|1,0,1]=4 68 B8R1.3 CC1=CN=C(O)C=C1 CS-0101601 [0,0,0,1,0,1|1,0,1]=4 69 B8R1.3 CC1=CNC(=O)C=C1 CS-W011282 [0,0,0,1,0,1|1,0,1]=4 70 B8R1.3 CC1=CNC(=O)C=N1 CS-W008795 [0,0,0,1,0,1|1,0,1]=4 71 B8R1.3 CC1=NC=C(O)C=C1 CS-W004681 [0,0,0,1,0,1|1,0,1]=4 72 B8R1.3 CC1=NC=C(O)C=N1 CS-W005972 [0,0,0,1,0,1|2,0,0]=4 73 B8R1.3 O=C1COC(=O)CO1 CS-0046191 [0,0,0,1,0,1|1,0,1]=4 74 B8R1.1 CC1=CC(CCl)=NO1 CS-0037640 [0,1,0,1,0,0|2,0,0]=4 75 B8R1.1 CC1=CC(CO)=NO1 CS-W013653 [0,1,0,1,0,0|2,0,0]=4 76 B8R1.1 O=C1N[C@@H](CO)CO1 CS-0067476 [0,1,0,1,0,0|1,0,1]=4 77 B8R1.4 CC1=CC(=O)NC=N1 CS-W001866 [0,1,0,1,0,0|1,0,1]=4 78 B8R1.4 NC1=CC(=O)CCC1 CS-0032855 [0,1,0,1,0,0|2,0,0]=4 79 B8R1.18 CC1=CC(=O)OC1=O CS-0007668 [0,1,0,1,0,0|0,0,1]=3 80 B8R1.34 O=C(O)CC1CCC1 CS-D0460 [0,1,0,1,0,0|0,0,2]=4 81 B8R1.50 CC1=NOC(N)=C1Cl CS-M0026 [0,1,0,1,0,0|2,0,0]=4 82 B8R0.28 CC(=O)NCCC(=O)O CS-0005652 [0,0,0,0,0,2|1,0,1]=4 83 B8R0.28 CN(C)C\C=C\C(=O)O CS-M0298 [0,0,0,0,0,2|1,0,0]=3