0 B9R0.45 CCCCCCNCCN 18212 [0,0,0,0,0,0|2,0,1]=3 1 B9R0.45 CCCNCCNCCC 22311 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.45 NCCCCNCCCN 21510 [0,0,0,0,0,0|3,0,1]=4 3 B9R0.45 NCCCCNCCCN 21808 [0,0,0,0,0,0|3,0,1]=4 4 B9R0.45 OCCCCCCCCO 22007 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.4 CCCCC#CCCO 27561 [1,0,0,0,0,0|0,0,3]=4 6 B8R0.4 CCCCCOCCO 11137 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.4 CCCCOCCCC 31925 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.4 OCCCCCCCO 21818 [1,0,0,0,0,0|1,0,1]=3 9 B10R0.4 CCCCCCCCB(O)O 28465 [0,1,0,0,0,0|1,0,1]=3 10 B10R0.4 NCCCCCCCC(=O)O 04793 [0,1,0,0,0,0|1,0,0]=2 11 B10R0.4 NCCOCCOCC(=O)O 30454 [0,1,0,0,0,0|3,0,0]=4 12 B10R0.4 [N-]=[N+]=NCCCCCC(=O)O 29363 [0,1,0,0,0,0|3,0,0]=4 13 B10R0.71 NCCCCCCCCCN 21179 [0,1,0,0,0,0|1,0,1]=3 14 B10R1.17 CNCCC1CCCCO1 19446 [0,0,0,1,0,0|1,0,2]=4 15 B10R1.17 NCCCC1CCCCC1 20125 [0,0,0,1,0,0|1,0,1]=3 16 B10R1.85 NCCC1CCCCCC1 18716 [0,0,0,1,0,0|1,0,1]=3 17 B7R0.1 BrCCCCCCBr 26744 [2,0,0,0,0,0|2,0,0]=4 18 B7R0.1 C#CCCCCCC 27226 [2,0,0,0,0,0|0,0,2]=4 19 B7R0.1 CCCC#CCCC 27223 [2,0,0,0,0,0|0,0,2]=4 20 B7R0.1 CCCCCCC=O 30760 [2,0,0,0,0,0|0,0,0]=2 21 B7R0.1 CCCCCCCO 30761 [2,0,0,0,0,0|0,0,1]=3 22 B7R0.1 NCCCCCCN 07374 [2,0,0,0,0,0|2,0,0]=4 23 B7R0.1 NCCCCCCO 14317 [2,0,0,0,0,0|1,0,1]=4 24 B7R0.1 O=CCCCCCCl 26394 [2,0,0,0,0,0|1,0,0]=3 25 B9R0.2 CCCCCCCB(O)O 28916 [1,1,0,0,0,0|1,0,1]=4 26 B9R0.2 CCCCCCCC(=O)O 30738 [1,1,0,0,0,0|0,0,0]=2 27 B9R0.2 CCCCCCCC(=O)[O-] 00268 [1,1,0,0,0,0|0,0,0]=2 28 B9R0.2 NCCCCCCC(=O)O 05412 [1,1,0,0,0,0|1,0,0]=3 29 B9R0.2 NCCCCCCC(=O)O 29725 [1,1,0,0,0,0|1,0,0]=3 30 B9R0.5 CCCCCC(=O)CCC 22454 [1,1,0,0,0,0|0,0,2]=4 31 B9R0.18 CCCCN(C)CCCC 22424 [1,1,0,0,0,0|1,0,1]=4 32 B11R0.30 O=C(O)CCCCCCC(=O)O 21945 [0,2,0,0,0,0|1,0,1]=4 33 B11R0.40 CCCCOCCOC(=O)CN 14441 [0,2,0,0,0,0|2,0,0]=4 34 B11R0.159 CCCCCCCCS(=O)(=O)[O-] 22842 [0,2,0,0,0,0|1,0,0]=3 35 B11R0.159 CCCCCCCCS(=O)(=O)[O-] 22964 [0,2,0,0,0,0|1,0,0]=3 36 B11R0.159 CCCCCCCC[N+](C)(C)C 27698 [0,2,0,0,0,0|2,0,0]=4 37 B11R0.159 CCCCCCCC[N+](C)(C)C 27745 [0,2,0,0,0,0|2,0,0]=4 38 B11R0.3 C#CCCCCCCCCCC 27200 [0,2,0,0,0,0|1,0,1]=4 39 B11R0.3 C=CCCCCCCCCC=O 30753 [0,2,0,0,0,0|0,0,0]=2 40 B11R0.3 C=CCCCCCCCCCO 30734 [0,2,0,0,0,0|1,0,0]=3 41 B11R0.3 CCCCCCCCNCCN 20838 [0,2,0,0,0,0|1,0,1]=4 42 B11R0.3 CCCCCCCCOCCO 11136 [0,2,0,0,0,0|0,0,2]=4 43 B9R1.8 CNCC1CCCCO1 19443 [1,0,0,1,0,0|1,0,1]=4 44 B9R1.8 ClCCN1CCCCC1 30850 [1,0,0,1,0,0|2,0,0]=4 45 B9R1.8 N#CCC1CCCCC1 20669 [1,0,0,1,0,0|1,0,1]=4 46 B9R1.8 NCCC1CCCCC1 20017 [1,0,0,1,0,0|1,0,0]=3 47 B9R1.8 NCCC1CCCCO1 17957 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.8 NCCC1CCOCC1 17241 [1,0,0,1,0,0|2,0,0]=4 49 B9R1.8 OCCN1CCCCC1 27966 [1,0,0,1,0,0|1,0,1]=4 50 B9R1.12 CCOCC1CCCO1 27892 [1,0,0,1,0,0|1,0,1]=4 51 B9R1.12 O=CCCC1CCCC1 26518 [1,0,0,1,0,0|0,0,0]=2 52 B9R1.89 NNC1CCCCCC1 19380 [1,0,0,1,0,0|2,0,0]=4 53 B11R1.117 NCCC1CCCCCCC1 18717 [0,1,0,1,0,0|1,0,1]=4 54 B11R1.53 CCN1CCCCC1C(=O)O 18496 [0,1,0,1,0,0|1,0,0]=3 55 B11R1.53 CCN1CCCCC1C(=O)O 19829 [0,1,0,1,0,0|1,0,0]=3 56 B11R1.91 O=C(O)CCC1CCCCC1 29761 [0,1,0,1,0,0|0,0,0]=2 57 B11R1.91 O=C(O)CCC1CCNCC1 20150 [0,1,0,1,0,0|1,0,0]=3 58 B11R1.91 O=C(O)COC1CCNCC1 19623 [0,1,0,1,0,0|2,0,0]=4 59 B11R1.28 BrCCCCC1CCCCC1 18290 [0,1,0,1,0,0|1,0,1]=4 60 B11R1.203 NCCCN1CCCCCC1 19714 [0,1,0,1,0,0|1,0,1]=4 61 B11R2.248 [C@H]12CC[C@H](C1)C(CCN)C2 19982 [0,0,0,2,0,0|1,0,1]=4