0 B7R0.6 CC(=O)CCC(C)=O CS-D1203 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 CN(C)CCC(=O)O CS-W007826 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.6 CN(C)\C=C\[N+](=O)[O-] CS-D1168 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.6 NC(=O)CCC(=O)O CS-0094544 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.4 COCCC(=O)O CS-W009112 [1,0,0,0,0,0|1,0,1]=3 5 B8R0.9 COC(=O)CCC(=O)O CS-W011096 [0,1,0,0,0,0|1,0,1]=3 6 B8R0.23 CC(=O)N[C@H](C)C(=O)O CS-W013429 [0,1,0,0,0,0|2,0,0]=3 7 B8R0.23 CC(C)CC(Br)C(=O)O CS-W021616 [0,1,0,0,0,0|0,0,2]=3 8 B8R0.23 CC(C)C[C@@H](O)C(=O)O CS-0000170 [0,1,0,0,0,0|0,0,2]=3 9 B8R0.23 NC(CC(=O)O)C(=O)O CS-W016540 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.23 O=C(O)CC(S)C(=O)O CS-W010986 [0,1,0,0,0,0|2,0,1]=4 11 B8R1.3 O=C1CNC(=O)CN1 CS-0046695 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.23 O=C1CC(C(=O)O)C1 CS-D1519 [0,0,0,1,0,0|1,0,1]=3 13 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035190 [0,0,0,0,1,0|2,0,0]=3 14 B6R0.2 CC(=O)\C=C(\C)[O-] CS-W020773 [0,0,0,0,1,0|2,0,0]=3 15 B6R0.2 N=C(N)CC(N)=O CS-W018503 [0,0,0,0,1,0|3,0,0]=4 16 B6R0.2 [C@H](C)(N)CC(=O)O CS-0044025 [0,0,0,0,1,0|1,0,1]=3 17 B6R0.2 [C@H](C)(N)CC(=O)O CS-W005235 [0,0,0,0,1,0|1,0,1]=3 18 B8R0.28 CC(=O)CCC=C(C)C CS-W011151 [0,0,0,0,0,1|1,0,0]=2 19 B8R0.28 CN(C)CCCC(=O)O CS-W007989 [0,0,0,0,0,1|1,0,1]=3 20 B8R0.28 CN(C)C\C=C\C(=O)O CS-D1794 [0,0,0,0,0,1|1,0,1]=3 21 B5R0.1 CC(=O)CCO CS-0044370 [2,0,0,0,0,0|1,0,1]=4 22 B5R0.1 CC(=O)\C=N\O CS-0047592 [2,0,0,0,0,0|2,0,0]=4 23 B5R0.1 CNCC(=N)O CS-W011178 [2,0,0,0,0,0|2,0,0]=4 24 B7R0.2 CCC(=O)CC(C)=O CS-W023089 [1,1,0,0,0,0|1,0,1]=4 25 B7R0.2 COC(=O)CC(N)=O CS-W022821 [1,1,0,0,0,0|2,0,0]=4 26 B7R0.3 CO\C=C\C(=O)OC CS-0076974 [1,1,0,0,0,0|1,0,1]=4 27 B7R0.4 C(CCC)=CC(=O)O CS-W011247 [1,1,0,0,0,0|0,0,2]=4 28 B7R0.5 [C@H](N)(CC=C)C(=O)O CS-W013622 [1,1,0,0,0,0|0,0,2]=4 29 B7R0.16 CC(C)[C@H](N)C(=N)O CS-W008135 [0,1,0,0,1,0|1,0,1]=4 30 B9R0.23 [C@H](N)(CC(C)C)C(=O)OC CS-W017143 [0,2,0,0,0,0|0,0,2]=4 31 B9R0.24 COC(=O)CCC(=O)CBr CS-0042170 [0,2,0,0,0,0|1,0,1]=4 32 B9R0.42 COC(=O)C[C@H](N)C(=O)O CS-0019407 [0,2,0,0,0,0|1,0,1]=4 33 B9R0.48 CCOC(=O)CCC(C)=O CS-W011009 [0,2,0,0,0,0|1,0,1]=4 34 B9R0.48 CCOC(=O)CNC(C)=O CS-W016367 [0,2,0,0,0,0|2,0,0]=4 35 B7R1.2 CC1=NN=C(O)C1 CS-W013724 [1,0,0,1,0,0|2,0,0]=4 36 B7R1.2 O=C1CNC(=O)O1 CS-W011320 [1,0,0,1,0,0|2,0,0]=4 37 B7R1.18 O=C(O)C1CNC1 CS-W019846 [1,0,0,1,0,0|1,0,1]=4 38 B7R1.18 O=C(O)C1COC1 CS-B1344 [1,0,0,1,0,0|1,0,1]=4 39 B9R1.35 CC1=CN=C(C(=O)O)S1 CS-0030600 [0,0,0,1,0,1|1,0,1]=4 40 B9R1.35 CC1=CSC(C(=O)O)=C1 CS-0036630 [0,0,0,1,0,1|0,0,2]=4 41 B9R1.82 COC(=O)C1CC(=O)C1 CS-W007372 [0,1,0,1,0,0|1,0,1]=4 42 B9R1.137 CC(=O)CC(=O)C1CC1 CS-W006361 [0,1,0,1,0,0|1,0,1]=4 43 B9R1.164 CC1(C)CC(C(=O)O)C1 CS-W021789 [0,1,0,1,0,0|0,0,2]=4 44 B5R0.5 CC(C)C(N)=O CS-W019979 [0,0,0,0,2,0|1,0,1]=4 45 B5R0.5 CC(N)C(=O)O CS-0022544 [0,0,0,0,2,0|1,0,1]=4