0 B5R0.2 CCCSSC T39668 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|1,0,0]=1 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|2,0,0]=3 5 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|1,0,2]=4 6 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|3,0,0]=4 7 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|1,0,1]=3 10 B6R0.4 CC(C)CCC=O T20931 [0,1,0,0,0,0|1,0,1]=3 11 B6R0.4 CCOCC(O)=O T37501 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.4 CN(C)NCCCl T32428 [0,1,0,0,0,0|3,0,0]=4 13 B6R0.4 COCCC(O)=O T20899 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.4 CSCCC(O)=O T5285 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.4 NCCCC(O)=O T0508 [0,1,0,0,0,0|1,0,1]=3 16 B6R0.4 NCCSC(N)=N T7543 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.6 CC/C=C\CCO T22295 [0,1,0,0,0,0|1,0,1]=3 18 B6R0.6 CCC/C=C/C=O T8099 [0,1,0,0,0,0|1,0,2]=4 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|1,0,1]=3 22 B6R0.6 ClCCCCC#N T20456 [0,1,0,0,0,0|0,0,2]=3 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|0,0,0]=1 25 B6R0.6 NCCOCC#C T16586 [0,1,0,0,0,0|0,0,2]=3 26 B6R0.6 NCCOCCN T14009 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.6 NOCCCON T13990 [0,1,0,0,0,0|2,0,0]=3 28 B6R0.6 OCCOCC#C T16656 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.6 OCCOCCBr T14787 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.6 OCCOCCO T21019 [0,1,0,0,0,0|2,0,0]=3 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|1,0,1]=3 33 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|2,0,0]=3 34 B6R1.2 N=C1CCCS1 T19958 [0,0,0,1,0,0|1,0,2]=4 35 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|2,0,1]=4 36 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,1]=4 37 B6R1.2 S=C1NCCN1 T20110 [0,0,0,1,0,0|2,0,1]=4 38 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 39 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 40 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 41 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.1 CCSC(N)=N T22761 [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|1,0,0]=3 45 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|1,0,0]=3 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|1,0,1]=4 51 B5R0.3 CCC(O)C=C TN6958 [1,1,0,0,0,0|0,0,2]=4 52 B5R0.3 NC[C@@H](O)CCl T21259 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|2,0,0]=4 54 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,2,0,0,0,0|1,0,1]=4 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 B7R0.2 NCC(O)CC(O)=O T0028 [0,2,0,0,0,0|1,0,1]=4 60 B7R0.2 NC[C@@H](F)CP(O)=O T15737 [0,2,0,0,0,0|2,0,0]=4 61 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|0,0,1]=3 63 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|1,0,1]=4 64 B7R0.5 CCCC(N)C(O)=O T11054 [0,2,0,0,0,0|1,0,1]=4 65 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,2,0,0,0,0|1,0,1]=4 66 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,2,0,0,0,0|1,0,1]=4 67 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|1,0,1]=4 68 B7R0.10 OC[C@@H](O)[C@H](O)CO T10942 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.10 OC[C@H](O)[C@@H](O)CO T5218 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|2,0,0]=4 71 B7R0.10 O[C@@H](CS)[C@@H](O)CS T20224 [0,2,0,0,0,0|2,0,0]=4 72 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.10 O[C@@H](CS)[C@H](O)CS T19299 [0,2,0,0,0,0|2,0,0]=4 74 B7R0.4 NCCCCC(O)=O T5089 [0,2,0,0,0,0|0,0,1]=3 75 B7R0.6 CC(C)CCC(O)=O T19138 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.8 CP(O)(=O)CCCN T23368 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.8 CP([O-])(=O)OCCN T26380 [0,2,0,0,0,0|2,0,0]=4 78 B7R0.8 CS(=O)(=O)SCCN T19437 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.8 NCCCP(O)(O)=O T38205 [0,2,0,0,0,0|2,0,0]=4 80 B7R0.8 NCCCS(O)(=O)=O T0883 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.1 CCCCCCCO TN6893 [0,2,0,0,0,0|1,0,0]=3 82 B7R0.1 CCCSSCCC TN6758 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.1 CNCCOCCO T32120 [0,2,0,0,0,0|1,0,0]=3 84 B7R0.1 COCCOCCBr T18161 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.1 COCCOCCN T15842 [0,2,0,0,0,0|0,0,0]=2 86 B7R0.1 CSCCCN=C=S T7873 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.1 NCCCNCCS TQ0133 [0,2,0,0,0,0|0,0,0]=2 88 B7R0.1 NCCSSCCN T15035 [0,2,0,0,0,0|1,0,0]=3 89 B7R0.1 NCCSSCCN T20109 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.1 NCCSSCCO T14257 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.1 NOCCOCC#C T14260 [0,2,0,0,0,0|0,0,2]=4 92 B7R0.1 NOCCOCCO T14261 [0,2,0,0,0,0|1,0,0]=3 93 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|2,0,0]=4 94 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|2,0,0]=4 95 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|0,0,2]=4 96 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,1,0,0|1,0,1]=4 97 B7R1.3 CC1CCOCO1 T21291 [0,1,0,1,0,0|1,0,0]=3 98 B7R1.3 NN1CCCCC1 T0533 [0,1,0,1,0,0|0,0,0]=2 99 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|1,0,1]=4 102 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 103 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4 104 B7R1.14 O=[S]1(=O)CCCN1 T8615 [0,1,0,1,0,0|2,0,0]=4 105 B7R1.18 OC(=O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,1]=4 106 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,1,0,1,0,0|1,0,1]=4