0 B7R0.4 CCCCCC(=O)O M19562 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.4 CCCCCC(C)N M10956 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.4 CCCCCC(C)O M28052 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.4 NCCCCC(=O)O M19658 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.4 C#CCCC(=O)O M15288 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 C=CCCC(=O)O M21389 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.4 CCCCC(=O)O M19748 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.4 CCCCC(C)=O M20883 [1,0,0,0,0,0|0,0,0]=1 8 B6R0.4 CCOCC(=O)O M28131 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 CSCCC(=O)O M20021 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 NCCCC(=O)O M15043 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.6 CCCCCCO M29392 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.6 CCCCN=C=S M24585 [1,0,0,0,0,0|1,1,1]=4 13 B6R0.6 CCC\C=C\C=O M21392 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.6 COCCCCO M22101 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.7 CC(=O)NCCCCN M20805 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.7 CCCCCCC(=O)O M19552 [0,1,0,0,0,0|2,0,0]=3 17 B8R0.7 N=C(N)NCCCCN M19581 [0,1,0,0,0,0|3,0,0]=4 18 B8R0.7 NCCCCCC(=O)O M15254 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.8 CCCCC(C)C(=O)O M21371 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.8 CCCCC(O)C(=O)O M20063 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,1,0,0,0,0|3,0,0]=4 23 B8R0.8 CSCCC(N)C(=O)O M18867 [0,1,0,0,0,0|3,0,0]=4 24 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [0,1,0,0,0,0|3,0,0]=4 27 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.8 NCCCC(N)C(=O)O M18420 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [0,1,0,0,0,0|3,0,0]=4 30 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,1,0,0,0,0|1,0,2]=4 33 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.28 CC(C)CCCC(C)N M14951 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.28 CC(C)CCCC(C)N M27569 [0,1,0,0,0,0|2,0,1]=4 36 B8R1.1 CCC1CCC(=O)O1 M21388 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.4 CC1CCCC(C)N1 M14714 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.4 CC1CCNC(=N)C1 M27452 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.7 O=C(O)C1CCCN1 M18044 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.7 S=C([S-])N1CCCC1 M14759 [0,0,0,1,0,0|2,1,0]=4 42 B8R1.22 O=C1CCCCCN1 M27265 [0,0,0,1,0,0|1,0,0]=2 43 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|1,0,0]=3 45 B5R0.1 CCOC(N)=O M14805 [2,0,0,0,0,0|1,0,0]=3 46 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|2,0,0]=4 48 B5R0.2 CCCSSC M28231 [2,0,0,0,0,0|1,1,0]=4 49 B7R0.2 COC(=O)CC(C)=O M19541 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.2 NCC(O)CC(=O)O M16625 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.3 COC(=O)CCCN M27562 [1,1,0,0,0,0|1,0,0]=3 52 B7R0.5 CCCC(C)C(=O)O M20371 [1,1,0,0,0,0|1,0,0]=3 53 B7R0.5 CCCC(N)C(=O)O M26165 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.5 CCOC(=O)C(C)=O M21386 [1,1,0,0,0,0|1,0,1]=4 56 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,1,0,0,0,0|2,0,0]=4 57 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,1,0,0,0,0|2,0,0]=4 58 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.5 NC(CCS)C(=O)O M19720 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.6 CC(=O)CCC(=O)O M20243 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.6 CC(C)CCC(=O)O M27056 [1,1,0,0,0,0|1,0,0]=3 64 B7R0.1 CCCCCON=O M19466 [1,1,0,0,0,0|1,0,0]=3 65 B7R0.1 COCCOCCBr M26972 [1,1,0,0,0,0|1,0,1]=4 66 B9R0.47 CCCCCC(C)C(=O)O M21372 [0,2,0,0,0,0|1,0,1]=4 67 B9R0.47 CCSCC[C@H](N)C(=O)O M23462 [0,2,0,0,0,0|2,0,0]=4 68 B9R0.47 NCCCCC(N)C(=O)O M18826 [0,2,0,0,0,0|2,0,0]=4 69 B9R0.47 NCCCC[C@H](N)C(=O)O M21400 [0,2,0,0,0,0|2,0,0]=4 70 B9R0.2 CC(=O)NCCCCCN M19992 [0,2,0,0,0,0|1,0,0]=3 71 B9R0.2 CCCCCCCC(=O)O M19558 [0,2,0,0,0,0|2,0,0]=4 72 B9R0.2 CCCCCNCC(N)=O M28420 [0,2,0,0,0,0|2,0,0]=4 73 B9R0.2 CCCCC\C=C\C(=O)O M20010 [0,2,0,0,0,0|2,0,0]=4 74 B9R0.55 CC(=O)NCCCC(=O)O M19755 [0,2,0,0,0,0|1,0,1]=4 75 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,2,0,0,0,0|1,0,1]=4 76 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,2,0,0,0,0|1,0,1]=4 77 B9R0.56 CC(=O)OCC[N+](C)(C)C M15250 [0,2,0,0,0,0|1,0,0]=3 78 B9R0.56 CC(=O)OCC[N+](C)(C)C M18267 [0,2,0,0,0,0|1,0,0]=3 79 B9R0.56 CC(=O)OCC[N+](C)(C)C M27252 [0,2,0,0,0,0|1,0,0]=3 80 B9R0.56 C[N+](C)(C)CCOC(N)=O M14811 [0,2,0,0,0,0|2,0,0]=4 81 B7R1.3 NN1CCCCC1 M15389 [1,0,0,1,0,0|2,0,0]=4 82 B7R1.3 O=C1CCCCO1 M19622 [1,0,0,1,0,0|0,0,0]=2 83 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|2,0,0]=4 84 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.4 C=C1CCOC1=O M20080 [1,0,0,1,0,0|0,0,2]=4 86 B7R1.4 CC1OCCC1=O M21390 [1,0,0,1,0,0|2,0,0]=4 87 B7R1.4 CN1CCCC1=O M28477 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.4 NC1CCSC1=O M20597 [1,0,0,1,0,0|1,1,0]=4 89 B7R1.4 NN1CCOC1=O M28617 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [0,1,0,1,0,0|2,0,0]=4 91 B9R1.66 CC1(O)CCOC(=O)C1 M15570 [0,1,0,1,0,0|0,0,0]=2 92 B9R1.6 O=C(O)C1CCCCC1 M20308 [0,1,0,1,0,0|2,0,0]=4 93 B9R1.6 O=C(O)C1CCCCN1 M19618 [0,1,0,1,0,0|2,0,0]=4 94 B9R1.6 O=C(O)C1CCNCC1 M27557 [0,1,0,1,0,0|2,0,0]=4 95 B9R1.6 O=C(O)[C@@H]1CCCCN1 M19590 [0,1,0,1,0,0|2,0,0]=4 96 B9R1.163 NC1(C(=O)O)CCCC1 M28811 [0,1,0,1,0,0|2,0,0]=4