0 B7R0.3 COC(=O)CCCN M27562 [0,0,0,0,0,0|1,0,0]=1 1 B6R0.1 COC(=O)CCN M21383 [1,0,0,0,0,0|1,0,0]=2 2 B6R0.4 C#CCCC(=O)O M15288 [1,0,0,0,0,0|0,0,2]=3 3 B6R0.4 C=CCCC(=O)O M21389 [1,0,0,0,0,0|0,0,2]=3 4 B6R0.4 CCCCC(=O)O M19748 [1,0,0,0,0,0|0,0,0]=1 5 B6R0.4 CCCCC(C)=O M20883 [1,0,0,0,0,0|0,0,0]=1 6 B6R0.4 CCOCC(=O)O M28131 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.4 CSCCC(=O)O M20021 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 NCCCC(=O)O M15043 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.4 O=CNCC(=O)O M19686 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.6 CCCCCCO M29392 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.6 CCCCN=C=S M24585 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.6 CCC\C=C\C=O M21392 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.6 CC\C=C/CCO M27539 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.6 COCCCCO M22101 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,1,0,0,0,0|3,0,0]=4 16 B8R0.19 COC(=O)CC(=O)OC M20375 [0,1,0,0,0,0|1,0,1]=3 17 B8R1.1 CCC1CCC(=O)O1 M21388 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.5 CC1CCCCC1=O M28092 [0,0,0,1,0,0|1,0,0]=2 19 B8R1.5 NC1CCCNC1=O M26537 [0,0,0,1,0,0|3,0,0]=4 20 B8R1.22 O=C1CCCCCN1 M27265 [0,0,0,1,0,0|1,0,0]=2 21 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|0,0,0]=2 22 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|0,0,1]=3 23 B5R0.1 CCOC(N)=O M14805 [2,0,0,0,0,0|2,0,0]=4 24 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|1,0,0]=3 25 B5R0.1 C\C=C\C(=O)O M19987 [2,0,0,0,0,0|0,0,2]=4 26 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|1,0,0]=3 27 B5R0.1 NCCS(=O)O M20061 [2,0,0,0,0,0|2,0,0]=4 28 B5R0.1 NOCC(=O)O M20571 [2,0,0,0,0,0|2,0,0]=4 29 B5R0.2 CCCSSC M28231 [2,0,0,0,0,0|1,1,0]=4 30 B7R0.2 COC(=O)CC(C)=O M19541 [1,1,0,0,0,0|0,0,1]=3 31 B7R0.5 CCOC(=O)C(C)=O M21386 [1,1,0,0,0,0|2,0,0]=4 32 B7R0.10 COC(=O)[C@@H](N)CS M12873 [1,1,0,0,0,0|1,0,0]=3 33 B7R0.4 CCCCCC(=O)O M19562 [1,1,0,0,0,0|0,0,0]=2 34 B7R0.4 CCCCCC(C)N M10956 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.4 CCCCCC(C)O M28052 [1,1,0,0,0,0|0,0,2]=4 36 B7R0.4 NCCCCC(=O)O M19658 [1,1,0,0,0,0|0,0,0]=2 37 B7R0.6 CC(=O)CCC(=O)O M20243 [1,1,0,0,0,0|0,0,1]=3 38 B7R0.6 CC(=O)NCC(=O)O M19625 [1,1,0,0,0,0|1,0,1]=4 39 B7R0.6 CC(C)CCC(=O)O M27056 [1,1,0,0,0,0|0,0,0]=2 40 B7R0.6 O=C(O)CCC(=O)O M10390 [1,1,0,0,0,0|1,0,1]=4 41 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [1,1,0,0,0,0|2,0,0]=4 42 B7R0.8 NCCCP(=O)(O)O M28162 [1,1,0,0,0,0|2,0,0]=4 43 B7R0.8 NCCCS(=O)(=O)O M14268 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.1 CCCCCON=O M19466 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.1 COCCOCCBr M26972 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.18 O=C(CCCO)NCCO M27983 [0,2,0,0,0,0|2,0,0]=4 47 B9R0.23 COC(=O)C(O)CC(C)C M28725 [0,2,0,0,0,0|0,0,0]=2 48 B9R0.1 COC(=O)CCCC(=O)O M19568 [0,2,0,0,0,0|0,0,1]=3 49 B9R0.24 COC(=O)CCC(=O)CN M19892 [0,2,0,0,0,0|0,0,1]=3 50 B9R0.24 COC(=O)CCC(=O)OC M20376 [0,2,0,0,0,0|0,0,1]=3 51 B9R0.7 C=C(C)C(=O)NCC(C)O M26312 [0,2,0,0,0,0|2,0,0]=4 52 B7R1.3 O=C1CCCCO1 M19622 [1,0,0,1,0,0|0,0,0]=2 53 B7R1.4 CC1OCCC1=O M21390 [1,0,0,1,0,0|2,0,0]=4 54 B7R1.4 CN1CCCC1=O M28477 [1,0,0,1,0,0|1,0,0]=3 55 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|1,0,0]=3 56 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|1,0,0]=3