0 B7R0.1 CCCCCCCO TN6893 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.1 CCCSSCCC TN6758 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.1 CNCCOCCO T32120 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.1 COCCOCCBr T18161 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.1 COCCOCCN T15842 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.1 CSCCCN=C=S T7873 [0,0,0,0,0,0|2,1,1]=4 6 B7R0.1 NCCCNCCS TQ0133 [0,0,0,0,0,0|2,1,0]=3 7 B7R0.1 NCCSSCCN T15035 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.1 NCCSSCCN T20109 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.1 NCCSSCCO T14257 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.1 NOCCOCCO T14261 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.6 CC/C=C\CCO T22295 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.6 CCC/C=C/CO TN5162 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.6 CCCCCCO TN6891 [1,0,0,0,0,0|0,0,0]=1 14 B6R0.6 CCCCN=C=S TN6757 [1,0,0,0,0,0|1,1,1]=4 15 B6R0.6 ClCCCCC#N T20456 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.6 ClCCNCCCl T0565 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.6 NCCCCCN T4895 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.6 NCCOCCN T14009 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.6 OCCOCC#C T16656 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.6 OCCOCCBr T14787 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.6 OCCOCCO T21019 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.4 COCCOCCON T15843 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.4 CSCCCCN=C=S T27282 [0,1,0,0,0,0|1,1,1]=4 24 B8R0.4 NCCCCCCCN T7998 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.4 NOCCOCCON T14617 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.4 OCCOCCN=[N+]=[N-] T14416 [0,1,0,0,0,0|3,0,0]=4 27 B8R0.6 CCCCCC(O)CC TN1267 [0,1,0,0,0,0|1,0,0]=2 28 B8R0.6 NCCCCC(N)CS T33070 [0,1,0,0,0,0|1,1,0]=3 29 B8R0.7 CC(=O)NCCCCN T7508 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.7 CCCCCCC(C)=O TN6693 [0,1,0,0,0,0|0,0,2]=3 31 B8R0.7 NCCCCCC(O)=O T0881 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.7 NCCOCCC(O)=O T14222 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.7 OC(=O)CCOCCBr T14783 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.7 OCCOCCC(O)=O T15510 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.5 CC1CCCCC1=O T36789 [0,0,0,1,0,0|0,0,2]=3 36 B8R1.5 N[C@@H]1CCCC[C@H]1N T0164 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [0,0,0,1,0,0|1,0,0]=2 38 B8R1.5 O[C@H]1CCCC[C@H]1O TN6922 [0,0,0,1,0,0|1,0,0]=2 39 B8R1.22 O=C1CCCCCN1 T20386 [0,0,0,1,0,0|1,0,2]=4 40 B8R1.22 O=C1NCCCCC1 T20195 [0,0,0,1,0,0|1,0,2]=4 41 B8R1.22 O=C1NCCCCC1 T32363 [0,0,0,1,0,0|1,0,2]=4 42 B5R0.2 CCCSSC T39668 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.2 NCCCCN T22213 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.4 NCCCCC(O)=O T5089 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.4 NCCC[C@@H](N)CC(O)=O T29260 [0,2,0,0,0,0|1,0,1]=4 46 B9R0.18 OCCCC(=O)NCCO T31724 [0,2,0,0,0,0|1,0,1]=4 47 B9R0.2 CC(=O)NCCCCCN T5222 [0,2,0,0,0,0|1,0,1]=4 48 B9R0.2 CCCCC/C=C/C(O)=O T5261 [0,2,0,0,0,0|0,0,2]=4 49 B9R0.2 CCCCCCCC(C)=O T29360 [0,2,0,0,0,0|0,0,1]=3 50 B9R0.2 CCCCCCCC(C)O TN6692 [0,2,0,0,0,0|0,0,0]=2 51 B9R0.2 CCCCCCCC(O)=O T3946 [0,2,0,0,0,0|0,0,0]=2 52 B9R0.2 CCCCCNCC(N)=O T24465 [0,2,0,0,0,0|0,0,2]=4 53 B9R0.2 CCCCCNCC(N)=O T50055 [0,2,0,0,0,0|0,0,2]=4 54 B9R0.2 CNCCOCCC(O)=O T16047 [0,2,0,0,0,0|1,0,1]=4 55 B9R0.2 COCCOCCC(O)=O T15841 [0,2,0,0,0,0|1,0,1]=4 56 B9R0.2 NOCCCCCC(O)=O T18489 [0,2,0,0,0,0|1,0,1]=4 57 B9R0.2 OC(=O)CCCCCC#C T17345 [0,2,0,0,0,0|0,0,2]=4 58 B9R0.45 BrCCOCCOCCBr T14788 [0,2,0,0,0,0|2,0,0]=4 59 B9R0.45 C=CCCCCCCCC T21040 [0,2,0,0,0,0|1,0,0]=3 60 B9R0.45 CCCC/C=C\CCCC T31276 [0,2,0,0,0,0|1,0,0]=3 61 B9R0.45 CCCCCCCCCO TN6912 [0,2,0,0,0,0|0,0,0]=2 62 B9R0.45 CSCCCCCN=C=S T26776 [0,2,0,0,0,0|0,1,1]=4 63 B9R0.45 ICCOCCOCCI T17319 [0,2,0,0,0,0|2,0,0]=4 64 B9R0.45 NCCCCNCCCN T4893 [0,2,0,0,0,0|1,0,0]=3 65 B9R0.45 NCCCCNCCCN T5080 [0,2,0,0,0,0|1,0,0]=3 66 B9R0.45 NCCNCCNCCN T21300 [0,2,0,0,0,0|2,0,0]=4 67 B9R0.45 NCCOCCOCCN T16663 [0,2,0,0,0,0|2,0,0]=4 68 B9R0.45 NCCOCCOCCO T16312 [0,2,0,0,0,0|1,0,0]=3 69 B9R0.45 OCCCCCCN=[N+]=[N-] T38953 [0,2,0,0,0,0|1,0,0]=3 70 B9R0.45 OCCOCCOCC#C T16603 [0,2,0,0,0,0|0,0,2]=4 71 B9R0.45 OCCOCCOCCBr T14770 [0,2,0,0,0,0|1,0,0]=3 72 B9R0.45 OCCOCCOCCO T16665 [0,2,0,0,0,0|1,0,0]=3 73 B9R0.45 OCCOCCOCCS T20973 [0,2,0,0,0,0|1,0,0]=3 74 B9R0.46 COC(=O)CCOCCO T15511 [0,2,0,0,0,0|1,0,1]=4 75 B9R0.47 CCCCCC(C)C(O)=O T8008 [0,2,0,0,0,0|0,0,1]=3 76 B9R0.47 CCSCC[C@@H](C(O)=O)N T20128 [0,2,0,0,0,0|1,0,1]=4 77 B9R0.47 NCCCCC(N)C(O)=O T19290 [0,2,0,0,0,0|1,0,1]=4 78 B9R0.47 NCCCC[C@@H](N)C(O)=O T21054 [0,2,0,0,0,0|1,0,1]=4 79 B9R0.47 NCCCC[C@@H](N)C(O)=O T33065 [0,2,0,0,0,0|1,0,1]=4 80 B9R0.47 NCCCC[C@H](N)C(O)=O T21053 [0,2,0,0,0,0|1,0,1]=4 81 B9R0.47 NCCCC[C@H](N)C(O)=O T21055 [0,2,0,0,0,0|1,0,1]=4 82 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498 [0,2,0,0,0,0|1,0,1]=4 83 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498L2 [0,2,0,0,0,0|1,0,1]=4 84 B9R0.47 NCCCC[C@H](N)C(O)=O T32815 [0,2,0,0,0,0|1,0,1]=4 85 B9R0.47 NCCCC[C@H](N)C(O)=O T32819 [0,2,0,0,0,0|1,0,1]=4 86 B9R0.47 NCCCC[C@H](N)C(O)=O T33047 [0,2,0,0,0,0|1,0,1]=4 87 B9R0.47 NCCCC[C@H](N)C(O)=O T33050 [0,2,0,0,0,0|1,0,1]=4 88 B9R0.47 NCCCC[C@H](N)C(O)=O T33051 [0,2,0,0,0,0|1,0,1]=4 89 B9R0.47 NCCCC[C@H](N)C(O)=O T33054 [0,2,0,0,0,0|1,0,1]=4 90 B9R0.47 NCCCC[C@H](N)C(O)=O T33056 [0,2,0,0,0,0|1,0,1]=4 91 B9R0.47 NCCCC[C@H](N)C(O)=O T33057 [0,2,0,0,0,0|1,0,1]=4 92 B9R0.47 NCCCC[C@H](N)C(O)=O T33060 [0,2,0,0,0,0|1,0,1]=4 93 B9R0.47 NCCCC[C@H](N)C(O)=O T33061 [0,2,0,0,0,0|1,0,1]=4 94 B9R0.47 NCCCC[C@H](N)C(O)=O T33063 [0,2,0,0,0,0|1,0,1]=4 95 B9R0.47 NCCCC[C@H](N)C(O)=O T33089 [0,2,0,0,0,0|1,0,1]=4 96 B9R0.47 NCCCC[C@H](N)C(O)=O T8071 [0,2,0,0,0,0|1,0,1]=4 97 B9R0.47 NCCCC[C@H]([NH3+])C(O)=O T2A2498L [0,2,0,0,0,0|1,0,1]=4 98 B9R0.47 N[C@@H](CCCCN)C(O)=O T24153 [0,2,0,0,0,0|1,0,1]=4 99 B9R0.47 N[C@@H](CCCCN)C(O)=O T2A2498L3 [0,2,0,0,0,0|1,0,1]=4 100 B7R1.3 CC1CCOCO1 T21291 [1,0,0,1,0,0|1,0,0]=3 101 B7R1.3 NN1CCCCC1 T0533 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.8 CCCC1NCCCC1 TN3695 [0,1,0,1,0,0|1,0,0]=3 104 B9R1.8 OCCN1CCCCC1 T33732 [0,1,0,1,0,0|0,0,0]=2 105 B9R1.50 OC1CCC/C=C/CC1 T18751 [0,1,0,1,0,0|0,0,1]=3 106 B9R1.50 O[C@@H]1CCC/C=C/CC1 T18648 [0,1,0,1,0,0|0,0,1]=3 107 B9R1.118 OCC1(C)COCOC1 T29280 [0,1,0,1,0,0|2,0,0]=4 108 B9R1.118 OCC1(C)COCOC1 T29459 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.6 OC(=O)C1CCCCC1 T5563 [0,1,0,1,0,0|0,0,1]=3 110 B9R1.6 OC(=O)C1CCCCN1 T4819 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.6 OC(=O)C1CCNCC1 T22348 [0,1,0,1,0,0|1,0,1]=4 112 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [0,1,0,1,0,0|1,0,1]=4 114 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [0,1,0,1,0,0|1,0,1]=4 115 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [0,1,0,1,0,0|1,0,1]=4 116 B9R1.6 [O-][N+](=O)C1CCCCC1 T20405 [0,1,0,1,0,0|1,0,1]=4 117 B9R1.41 CN1CCC[C@H]1C(O)=O T40569 [0,1,0,1,0,0|1,0,1]=4 118 B9R1.41 NC1CCCC1C(O)=O T27023 [0,1,0,1,0,0|1,0,1]=4 119 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,0,0,2,0,0|0,0,2]=4