0 B5R0.2 CCCSSC T39668 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|3,0,0]=3 2 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|1,0,0]=2 3 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|1,0,0]=2 4 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|1,0,0]=2 5 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|2,0,0]=3 7 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.1 CNC(=S)NCO T28190 [0,1,0,0,0,0|3,0,0]=4 10 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|3,0,0]=4 11 B6R0.4 CC(C)CCC=O T20931 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.4 CCOCC(O)=O T37501 [0,1,0,0,0,0|0,1,1]=3 13 B6R0.4 CN(C)NCCCl T32428 [0,1,0,0,0,0|3,0,0]=4 14 B6R0.4 COCCC(O)=O T20899 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.4 CSCCC(O)=O T5285 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.4 NCCCC(O)=O T0508 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.4 NCCSC(N)=N T7543 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.6 CC/C=C\CCO T22295 [0,1,0,0,0,0|1,0,0]=2 19 B6R0.6 CCC/C=C/CO TN5162 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.6 CCCCCCO TN6891 [0,1,0,0,0,0|1,0,0]=2 21 B6R0.6 CCCCN=C=S TN6757 [0,1,0,0,0,0|1,1,1]=4 22 B6R0.6 ClCCCCC#N T20456 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.6 ClCCNCCCl T0565 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.6 NCCCCCN T4895 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.6 NCCOCC#C T16586 [0,1,0,0,0,0|1,1,1]=4 26 B6R0.6 NCCOCCN T14009 [0,1,0,0,0,0|1,1,0]=3 27 B6R0.6 NOCCCON T13990 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.6 OCCOCC#C T16656 [0,1,0,0,0,0|0,1,1]=3 29 B6R0.6 OCCOCCBr T14787 [0,1,0,0,0,0|0,1,0]=2 30 B6R0.6 OCCOCCO T21019 [0,1,0,0,0,0|0,1,0]=2 31 B6R1.1 C1CSCSC1 T19081 [0,0,0,1,0,0|2,0,0]=3 32 B6R1.2 CC1=NCCN1 T21052 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|3,0,0]=4 34 B6R1.2 N=C1CCCS1 T19958 [0,0,0,1,0,0|2,0,1]=4 35 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|0,0,2]=3 36 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 37 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 39 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4 40 B5R0.1 CC(C)C=NO T4930 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|0,0,2]=4 42 B5R0.1 CCSC(N)=N T22761 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.1 CNCC(O)=O T6975 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.1 C[C@@H](CCO)O T9257 [1,1,0,0,0,0|0,0,0]=2 45 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,0]=2 46 B5R0.1 NCCC(O)=O T0627 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.1 NCCP(O)=O TN2749 [1,1,0,0,0,0|2,0,0]=4 48 B5R0.1 NCCS(O)=O T5225 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.3 CC(CCl)CCl T31230 [1,1,0,0,0,0|2,0,0]=4 50 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,2]=4 51 B5R0.3 CCC(O)C=C TN6958 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.3 NC[C@@H](O)CCl T21259 [1,1,0,0,0,0|2,0,0]=4 53 B5R0.3 OCC(O)C=O T4918 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|1,0,0]=3 56 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|1,0,0]=3 57 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|1,0,1]=4 58 B7R0.2 CCC(O)CC(O)=O T19121 [0,2,0,0,0,0|1,0,1]=4 59 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|1,0,1]=4 60 B7R0.5 CCCC(N)C(O)=O T11054 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|2,0,0]=4 63 B7R0.10 OC[C@@H](O)[C@H](O)CO T10942 [0,2,0,0,0,0|2,0,0]=4 64 B7R0.10 OC[C@H](O)[C@@H](O)CO T5218 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.4 NCCCCC(O)=O T5089 [0,2,0,0,0,0|1,0,1]=4 67 B7R0.4 OC(=O)COCCBr T14786 [0,2,0,0,0,0|0,1,1]=4 68 B7R0.6 CC(C)CCC(O)=O T19138 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.8 CS(=O)(=O)SCCN T19437 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.1 CCCCCCCO TN6893 [0,2,0,0,0,0|1,0,0]=3 71 B7R0.1 CCCSSCCC TN6758 [0,2,0,0,0,0|1,0,0]=3 72 B7R0.1 CNCCOCCO T32120 [0,2,0,0,0,0|0,1,0]=3 73 B7R0.1 COCCOCCBr T18161 [0,2,0,0,0,0|0,1,0]=3 74 B7R0.1 COCCOCCN T15842 [0,2,0,0,0,0|0,1,0]=3 75 B7R0.1 NCCCNCCS TQ0133 [0,2,0,0,0,0|1,1,0]=4 76 B7R0.1 NCCSSCCN T15035 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.1 NCCSSCCN T20109 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.1 NCCSSCCO T14257 [0,2,0,0,0,0|0,0,0]=2 79 B7R0.1 NOCCOCC#C T14260 [0,2,0,0,0,0|0,1,1]=4 80 B7R0.1 NOCCOCCO T14261 [0,2,0,0,0,0|0,1,0]=3 81 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|0,0,2]=4 82 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,0]=3 83 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,0]=3 84 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 85 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,1,0,0|2,0,0]=4 86 B7R1.3 CC1CCOCO1 T21291 [0,1,0,1,0,0|1,0,0]=3 87 B7R1.3 NN1CCCCC1 T0533 [0,1,0,1,0,0|2,0,0]=4 88 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|1,0,1]=4 89 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|1,0,0]=3 90 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 91 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4 92 B7R1.18 OC(=O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,1]=4 93 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,1,0,1,0,0|1,0,1]=4