0 B6R0.6 CC/C=C\CCO T22295 [1,0,0,0,0,0|0,0,2]=3 1 B6R0.6 CCC/C=C/CO TN5162 [1,0,0,0,0,0|0,0,2]=3 2 B6R0.6 CCCCCCO TN6891 [1,0,0,0,0,0|0,0,0]=1 3 B6R0.6 CCCCN=C=S TN6757 [1,0,0,0,0,0|1,1,1]=4 4 B6R0.6 ClCCCCC#N T20456 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.6 ClCCNCCCl T0565 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.6 NCCCCCN T4895 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.6 NCCOCCN T14009 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.6 OCCOCC#C T16656 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.6 OCCOCCBr T14787 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.6 OCCOCCO T21019 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.3 OC[C@@H](O)[C@@H](O)CC=O T4818 [0,1,0,0,0,0|1,1,1]=4 12 B8R0.5 CCOC(=O)CC(C)O T19314 [0,1,0,0,0,0|1,1,1]=4 13 B8R0.30 CCCS(=O)(=O)CCC T31522 [0,1,0,0,0,0|2,1,0]=4 14 B8R1.4 CC1CCCC(C)N1 T1007 [0,0,0,1,0,0|3,0,0]=4 15 B8R1.4 CC1CCOC(C)O1 T21290 [0,0,0,1,0,0|2,0,0]=3 16 B5R0.1 C[C@@H](CCO)O T9257 [2,0,0,0,0,0|0,1,0]=3 17 B5R0.1 C[C@@H](O)CCO T19538 [2,0,0,0,0,0|0,1,0]=3 18 B5R0.2 CCCSSC T39668 [2,0,0,0,0,0|2,0,0]=4 19 B5R0.2 NCCCCN T22213 [2,0,0,0,0,0|2,0,0]=4 20 B5R0.3 OCC(O)CO T4776 [2,0,0,0,0,0|1,1,0]=4 21 B5R0.3 OCC(S)CS T0781 [2,0,0,0,0,0|1,0,0]=3 22 B7R0.2 CC(C)C[C@H](N)CO T5652 [1,1,0,0,0,0|1,0,0]=3 23 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|1,0,1]=4 24 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|0,1,1]=4 25 B7R0.5 CCCC(C)C(O)=O T5685 [1,1,0,0,0,0|1,0,1]=4 26 B7R0.5 CCCC(N)C(O)=O T11054 [1,1,0,0,0,0|1,0,1]=4 27 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,1,0,0,0,0|1,0,1]=4 28 B7R0.10 CCC(O)C(=O)CC T20376 [1,1,0,0,0,0|0,1,1]=4 29 B7R0.10 OC[C@@H](O)[C@H](O)CO T10942 [1,1,0,0,0,0|1,1,0]=4 30 B7R0.10 OC[C@H](O)[C@@H](O)CO T5218 [1,1,0,0,0,0|1,1,0]=4 31 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [1,1,0,0,0,0|1,1,0]=4 32 B7R0.1 CCCCCCCO TN6893 [1,1,0,0,0,0|0,0,0]=2 33 B7R0.1 CCCSSCCC TN6758 [1,1,0,0,0,0|2,0,0]=4 34 B7R0.1 CNCCOCCO T32120 [1,1,0,0,0,0|1,0,0]=3 35 B7R0.1 COCCOCCBr T18161 [1,1,0,0,0,0|2,0,0]=4 36 B7R0.1 COCCOCCN T15842 [1,1,0,0,0,0|2,0,0]=4 37 B7R0.1 NCCCNCCS TQ0133 [1,1,0,0,0,0|1,1,0]=4 38 B7R0.1 NCCSSCCO T14257 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.1 NOCCOCCO T14261 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.4 NCCCCC(O)=O T5089 [1,1,0,0,0,0|1,0,1]=4 41 B9R0.4 NCCC[C@@H](N)CC(O)=O T29260 [0,2,0,0,0,0|1,0,1]=4 42 B9R0.18 OCCCC(=O)NCCO T31724 [0,2,0,0,0,0|0,1,1]=4 43 B9R0.27 OC[C@@H](O)C(O)[C@H](O)CO T5268 [0,2,0,0,0,0|1,1,0]=4 44 B9R0.27 OC[C@H](O)C(O)[C@@H](O)CO T4894 [0,2,0,0,0,0|1,1,0]=4 45 B9R0.27 OC[C@H](O)[C@@H](O)[C@H](O)CO T0589 [0,2,0,0,0,0|1,1,0]=4 46 B9R0.27 OC[C@H](O)[C@H](O)[C@H](O)CO T6640 [0,2,0,0,0,0|1,1,0]=4 47 B9R0.53 CC(C)CC(O)CC(C)C T20384 [0,2,0,0,0,0|1,1,0]=4 48 B9R0.15 CCCC(CCC)C(N)=O T0355 [0,2,0,0,0,0|1,1,0]=4 49 B9R0.15 CCCC(CCC)C(O)=O T6474 [0,2,0,0,0,0|1,1,0]=4 50 B9R0.15 CCCC(CCC)C(O)=O T7064 [0,2,0,0,0,0|1,1,0]=4 51 B9R0.15 CCCC(CCC)C([O-])=O T1602 [0,2,0,0,0,0|1,1,0]=4 52 B9R0.15 CCCC(CCC)C([O-])=O T33064 [0,2,0,0,0,0|1,1,0]=4 53 B7R1.3 CC1CCOCO1 T21291 [1,0,0,1,0,0|2,0,0]=4 54 B7R1.3 NN1CCCCC1 T0533 [1,0,0,1,0,0|2,0,0]=4 55 B7R1.4 CC1OCCC1=O T8050 [1,0,0,1,0,0|0,1,1]=4 56 B9R1.8 CCCC1NCCCC1 TN3695 [0,1,0,1,0,0|2,0,0]=4 57 B9R1.8 OCCN1CCCCC1 T33732 [0,1,0,1,0,0|2,0,0]=4 58 B9R1.50 OC1CCC/C=C/CC1 T18751 [0,1,0,1,0,0|1,1,0]=4 59 B9R1.50 O[C@@H]1CCC/C=C/CC1 T18648 [0,1,0,1,0,0|1,1,0]=4 60 B9R1.41 NC1CCCC1C(O)=O T27023 [0,1,0,1,0,0|1,0,1]=4