0 B5R0.2 CCCSSC T39668 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|4,0,0]=4 2 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|2,0,0]=3 3 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|2,0,0]=3 4 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|0,0,2]=3 6 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|1,0,0]=2 7 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|3,0,0]=4 8 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|2,1,0]=4 9 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|2,1,0]=4 10 B6R0.4 CC(C)CCC=O T20931 [0,1,0,0,0,0|3,0,0]=4 11 B6R0.4 CN(C)NCCCl T32428 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.4 CSCCC(O)=O T5285 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.4 NCCSC(N)=N T7543 [0,1,0,0,0,0|3,0,0]=4 14 B6R0.6 CC/C=C\CCO T22295 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.6 CCC/C=C/C=O T8099 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.6 CCC/C=C/CO TN5162 [0,1,0,0,0,0|2,0,0]=3 17 B6R0.6 CCCCCCO TN6891 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.6 CCCCN=C=S TN6757 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.6 ClCCCCC#N T20456 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.6 ClCCNCCCl T0565 [0,1,0,0,0,0|3,0,0]=4 21 B6R0.6 NCCCCCN T4895 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.6 NCCOCCN T14009 [0,1,0,0,0,0|2,1,0]=4 23 B6R0.6 OCCOCCBr T14787 [0,1,0,0,0,0|2,1,0]=4 24 B6R0.6 OCCOCCO T21019 [0,1,0,0,0,0|2,1,0]=4 25 B6R1.1 C1CSCSC1 T19081 [0,0,0,1,0,0|2,0,0]=3 26 B6R1.2 CC1=NCCN1 T21052 [0,0,0,1,0,0|3,0,0]=4 27 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|2,0,0]=3 28 B6R1.2 N=C1CCCS1 T19958 [0,0,0,1,0,0|2,0,0]=3 29 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|2,0,1]=4 30 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,1,0]=4 31 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 32 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 33 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|1,1,0]=4 34 B5R0.1 CCSC(N)=N T22761 [1,1,0,0,0,0|2,0,0]=4 35 B5R0.1 C[C@@H](CCO)O T9257 [1,1,0,0,0,0|1,1,0]=4 36 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|1,1,0]=4 37 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|1,1,0]=4 38 B5R0.3 CCC(O)C=C TN6958 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,1,0]=4 41 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|2,0,0]=4 42 B7R0.8 CS(=O)(=O)SCCN T19437 [0,2,0,0,0,0|1,0,1]=4 43 B7R0.1 C=CCSSCC=C TN1576 [0,2,0,0,0,0|0,0,2]=4 44 B7R0.1 CCCCCCCO TN6893 [0,2,0,0,0,0|2,0,0]=4 45 B7R0.1 CCCSSCCC TN6758 [0,2,0,0,0,0|0,0,0]=2 46 B7R0.1 CNCCOCCO T32120 [0,2,0,0,0,0|1,1,0]=4 47 B7R0.1 COCCOCCBr T18161 [0,2,0,0,0,0|1,1,0]=4 48 B7R0.1 COCCOCCN T15842 [0,2,0,0,0,0|1,1,0]=4 49 B7R0.1 CSCCCN=C=S T7873 [0,2,0,0,0,0|1,0,1]=4 50 B7R0.1 NCCCNCCS TQ0133 [0,2,0,0,0,0|2,0,0]=4 51 B7R0.1 NCCSSCCN T15035 [0,2,0,0,0,0|1,0,0]=3 52 B7R0.1 NCCSSCCN T20109 [0,2,0,0,0,0|1,0,0]=3 53 B7R0.1 NCCSSCCO T14257 [0,2,0,0,0,0|1,0,0]=3 54 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4 55 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4 56 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|2,0,0]=4 57 B7R1.3 CC1CCOCO1 T21291 [0,1,0,1,0,0|1,1,0]=4 58 B7R1.3 NN1CCCCC1 T0533 [0,1,0,1,0,0|2,0,0]=4 59 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|1,1,0]=4 60 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|2,0,0]=4 61 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|2,0,0]=4 62 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|2,0,0]=4