0 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.4 CC(=O)NCCN CS-W013694 [1,0,0,0,0,0|2,0,0]=3 3 B6R0.4 CC(=O)NCCO CS-W013689 [1,0,0,0,0,0|2,0,0]=3 4 B6R0.4 CC(C)CCCO CS-W007511 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 CCOCC(=O)O CS-0071579 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.4 CNCCC(C)C CS-W018343 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.4 CNCCN(C)C CS-W022914 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.4 CO\C=C\C(C)=O CS-W013712 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 O=C(O)CCCBr CS-W016047 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 CC(=O)C(=O)OC(C)C CS-M0668 [0,1,0,0,0,0|2,0,0]=3 11 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,1,0,0,0,0|2,0,1]=4 12 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,1,0,0,0,0|2,0,1]=4 13 B8R1.3 CC1CCC(O)CC1 CS-0059254 [0,0,0,1,0,0|1,0,2]=4 14 B8R1.3 CN1CCC(=O)CC1 CS-W009198 [0,0,0,1,0,0|2,0,0]=3 15 B8R1.3 O=C1CC[C@@H](O)CN1 CS-D0041 [0,0,0,1,0,0|2,0,0]=3 16 B8R1.3 O=C1CC[C@H](O)CN1 CS-D0042 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.3 O=C1COC(=O)CO1 CS-0046191 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,0,0,1,0,0|3,0,0]=4 19 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,0,0,1,0,0|3,0,0]=4 20 B8R1.51 CC1(C)CCC(=O)N1 CS-W022267 [0,0,0,1,0,0|2,0,0]=3 21 B8R1.77 CC1(C)C[C@@H]1C(N)=O CS-W013652 [0,0,0,1,0,0|2,0,0]=3 22 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,0,0,0,1,0|1,0,0]=2 23 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,1,0|1,0,2]=4 24 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,0,0,0,1,0|1,0,2]=4 25 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,1,0|1,0,2]=4 26 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,1,0|2,0,0]=3 27 B6R0.2 CN(C)CC(N)=S CS-W021439 [0,0,0,0,1,0|2,1,0]=4 28 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [0,0,0,0,1,0|1,0,2]=4 29 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,1,0|2,0,0]=3 30 B8R0.28 CN(C)C\C=C\C(=O)O CS-M0298 [0,0,0,0,0,1|3,0,0]=4 31 B5R0.1 CC(=O)CC#N CS-W020196 [2,0,0,0,0,0|1,0,1]=4 32 B5R0.1 CC(=O)CCCl CS-W022162 [2,0,0,0,0,0|1,0,0]=3 33 B5R0.1 CCOC(=N)N CS-W019160 [2,0,0,0,0,0|2,0,0]=4 34 B5R0.1 CCOC(=S)[S-] CS-W020193 [2,0,0,0,0,0|1,1,0]=4 35 B5R0.1 CN(C)NC=O CS-M2144 [2,0,0,0,0,0|2,0,0]=4 36 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|2,0,0]=4 37 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 COC[C@H](C)O CS-0031378 [2,0,0,0,0,0|1,0,0]=3 39 B7R0.3 COC(=O)CCCBr CS-W004701 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.3 COC(=O)CCCCl CS-0001466 [1,1,0,0,0,0|2,0,0]=4 41 B7R0.4 CC(=O)OCCCCl CS-W017752 [1,1,0,0,0,0|0,0,0]=2 42 B7R0.4 O=C(O)CCCCBr CS-W017172 [1,1,0,0,0,0|2,0,0]=4 43 B7R0.4 O=C(O)CCCCCl CS-W022362 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.4 O=C([O-])CCCCO CS-0047732 [1,1,0,0,0,0|2,0,0]=4 45 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,1,0|1,0,0]=3 46 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [0,1,0,0,1,0|2,0,0]=4 47 B9R0.53 CC(C)CC(N)CC(=O)O CS-W021839 [0,1,0,0,0,1|2,0,0]=4 48 B9R0.23 CC(C)OC(=O)C(=O)CBr CS-M0667 [0,2,0,0,0,0|2,0,0]=4 49 B9R0.23 [C@@H](N)(CC(C)C)C(=O)OC CS-W017141 [0,2,0,0,0,0|1,0,0]=3 50 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [1,0,0,1,0,0|1,0,0]=3 51 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [1,0,0,1,0,0|1,0,0]=3 52 B7R1.2 O=C1CC(O)CN1 CS-W018808 [1,0,0,1,0,0|2,0,0]=4 53 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [1,0,0,1,0,0|2,0,0]=4 54 B7R1.3 CC1COCCN1 CS-W009058 [1,0,0,1,0,0|1,0,1]=4 55 B7R1.3 C[C@@H]1COCCN1 CS-W020732 [1,0,0,1,0,0|1,0,1]=4 56 B7R1.3 NC1CCCOC1 CS-0044162 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.3 N[C@H]1CCCOC1 CS-W018654 [1,0,0,1,0,0|1,0,1]=4 58 B7R1.3 O=C1CCNCC1 CS-W018762 [1,0,0,1,0,0|2,0,0]=4 59 B7R1.3 O=C1CCNCC1 CS-W020094 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.3 O=C1COCCN1 CS-D1427 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.3 O=C1COCCO1 CS-0031423 [1,0,0,1,0,0|1,0,0]=3 62 B7R1.3 O=C1CSCCN1 CS-W019146 [1,0,0,1,0,0|2,0,0]=4 63 B7R1.3 [C@H]1(C)CCCNC1 CS-W006435 [1,0,0,1,0,0|1,0,1]=4 64 B7R1.14 O=S1(=O)CCCO1 CS-W011195 [1,0,0,1,0,0|2,0,0]=4 65 B7R1.18 NC(=O)C1CCC1 CS-D0904 [1,0,0,1,0,0|2,0,0]=4 66 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.1 CCC1CCC(=O)CC1 CS-W011153 [0,1,0,1,0,0|1,0,0]=3 68 B9R1.1 N#CC1CCC(=O)CC1 CS-D0281 [0,1,0,1,0,0|1,0,1]=4 69 B9R1.10 CC1(C)OCC(=O)CO1 CS-W006362 [0,1,0,1,0,0|2,0,0]=4 70 B9R1.82 COC(=O)[C@H]1C[C@@H](N)C1 CS-W022617 [0,1,0,1,0,0|2,0,0]=4 71 B9R1.38 CC1(C)CC(=O)OC1=O CS-W007998 [0,1,0,1,0,0|0,0,1]=3 72 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,2,0|2,0,0]=4 73 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,0,0,0,2,0|2,0,0]=4