0 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.28 CC(C)CCCC(C)N M14951 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.28 CC(C)CCCC(C)N M27569 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.28 N=C(N)NCCC(=O)O M20869 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.28 NC(=O)NCCC(=O)O M19721 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.4 CCCCCC(=O)O M19562 [1,0,0,0,0,0|0,0,0]=1 8 B7R0.4 CCCCCC(C)N M10956 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.4 CCCCCC(C)O M28052 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.4 NCCCCC(=O)O M19658 [1,0,0,0,0,0|1,0,0]=2 11 B9R0.1 COC(=O)CCCC(=O)O M19568 [0,1,0,0,0,0|1,0,1]=3 12 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,1,0,0,0,0|2,0,1]=4 13 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,1,0,0,0,0|2,0,1]=4 14 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,1,0,0,0,0|2,0,1]=4 15 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,1,0,0,0,0|2,0,1]=4 16 B9R0.7 CC(S)C(=O)NCC(=O)O M13057 [0,1,0,0,0,0|2,0,1]=4 17 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,1,0,0,0,0|1,0,0]=2 20 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.7 NC(CCC(=O)O)C(=O)[O-] M27259 [0,1,0,0,0,0|2,0,1]=4 25 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] M18010 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,1,0,0,0,0|2,0,1]=4 27 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [0,1,0,0,0,0|2,0,1]=4 28 B9R0.53 O=C(O)CC(O)CC(=O)O M24650 [0,1,0,0,0,0|2,0,1]=4 29 B9R0.56 CC(=O)OCC[N+](C)(C)C M15250 [0,1,0,0,0,0|3,0,0]=4 30 B9R0.56 CC(=O)OCC[N+](C)(C)C M18267 [0,1,0,0,0,0|3,0,0]=4 31 B9R0.56 CC(=O)OCC[N+](C)(C)C M27252 [0,1,0,0,0,0|3,0,0]=4 32 B9R0.56 CC(N)CCCC(C)(C)O M14947 [0,1,0,0,0,0|2,0,1]=4 33 B9R0.56 C[N+](C)(C)CCCC(=O)O M19648 [0,1,0,0,0,0|1,0,0]=2 34 B9R0.56 C[N+](C)(C)CCOC(N)=O M14811 [0,1,0,0,0,0|3,0,0]=4 35 B9R0.56 C[N+](C)(C)NCCC(=O)[O-] M15892 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.56 C[N+](C)(C)NCCC(=O)[O-] M19190 [0,1,0,0,0,0|2,0,1]=4 37 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,0|2,0,0]=3 39 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,0|2,0,0]=3 40 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [0,0,0,1,0,0|2,0,1]=4 42 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [0,0,0,1,0,0|2,0,1]=4 43 B9R1.66 CC1(O)CCOC(=O)C1 M15570 [0,0,0,1,0,0|3,0,0]=4 44 B7R0.6 CC(=O)CCC(=O)O M20243 [0,0,0,0,1,0|1,0,1]=3 45 B7R0.6 CC(=O)NCC(=O)O M19625 [0,0,0,0,1,0|2,0,1]=4 46 B7R0.6 CC(C)CCC(=O)O M27056 [0,0,0,0,1,0|0,0,0]=1 47 B7R0.6 O=C(O)CCC(=O)O M10390 [0,0,0,0,1,0|2,0,1]=4 48 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [0,0,0,0,1,0|3,0,0]=4 49 B9R0.55 CC(=O)NCCCC(=O)O M19755 [0,0,0,0,0,1|1,0,1]=3 50 B9R0.55 CN(C)CCCSC(=N)N M24062 [0,0,0,0,0,1|3,0,0]=4 51 B9R0.55 N=C(N)NCCCC(=O)O M19717 [0,0,0,0,0,1|2,0,1]=4 52 B9R0.55 O=C(O)CCCCC(=O)O M10971 [0,0,0,0,0,1|2,0,1]=4 53 B9R0.55 O=C(O)CCCCC(=O)O M20645 [0,0,0,0,0,1|2,0,1]=4 54 B6R0.4 C#CCCC(=O)O M15288 [2,0,0,0,0,0|0,0,2]=4 55 B6R0.4 C=CCCC(=O)O M21389 [2,0,0,0,0,0|0,0,2]=4 56 B6R0.4 CCCCC(=O)O M19748 [2,0,0,0,0,0|0,0,0]=2 57 B6R0.4 CCCCC(C)=O M20883 [2,0,0,0,0,0|1,0,0]=3 58 B6R0.4 CCOCC(=O)O M28131 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.4 CSCCC(=O)O M20021 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.4 NCCCC(=O)O M15043 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.6 CCCCCCO M29392 [2,0,0,0,0,0|0,0,1]=3 62 B6R0.6 CCC\C=C\C=O M21392 [2,0,0,0,0,0|0,0,2]=4 63 B6R0.6 COCCCCO M22101 [2,0,0,0,0,0|1,0,1]=4 64 B8R0.5 CCOC(=O)CC(=O)O M19544 [1,1,0,0,0,0|1,0,1]=4 65 B8R0.7 CC(=O)NCCCCN M20805 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.7 CCCCCCC(=O)O M19552 [1,1,0,0,0,0|0,0,0]=2 67 B8R0.7 NCCCCCC(=O)O M15254 [1,1,0,0,0,0|0,0,0]=2 68 B8R0.8 CCCCC(C)C(=O)O M21371 [1,1,0,0,0,0|0,0,0]=2 69 B8R0.8 CCCCC(O)C(=O)O M20063 [1,1,0,0,0,0|0,0,0]=2 70 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [1,1,0,0,0,0|0,0,0]=2 71 B8R0.8 CSCCC(N)C(=O)O M18867 [1,1,0,0,0,0|1,0,0]=3 72 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [1,1,0,0,0,0|1,0,0]=3 74 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [1,1,0,0,0,0|1,0,0]=3 75 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [1,1,0,0,0,0|1,0,0]=3 76 B8R0.8 NCCCC(N)C(=O)O M18420 [1,1,0,0,0,0|1,0,0]=3 77 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [1,1,0,0,0,0|1,0,0]=3 78 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [1,1,0,0,0,0|1,0,0]=3 79 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [1,1,0,0,0,0|1,0,0]=3 80 B8R0.9 C=CC(N)CCC(=O)O M11617 [1,1,0,0,0,0|0,0,2]=4 81 B8R0.9 C=CC(N)CCC(=O)O M15272 [1,1,0,0,0,0|0,0,2]=4 82 B8R0.9 NCC(=O)CCC(=O)O M14958 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,1,0,0,1,0|0,0,0]=2 84 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,1,0,0,1,0|0,0,1]=3 85 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,1,0,0,1,0|0,0,0]=2 86 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,1,0,0,1,0|0,0,0]=2 87 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,1,0,0,1,0|0,0,0]=2 88 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,1,0,0,1,0|0,0,0]=2 89 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,1,0,0,1,0|2,0,0]=4 90 B10R0.96 CC(=O)CC(=O)CCC(=O)O M21430 [0,1,0,0,0,1|1,0,1]=4 91 B10R0.96 CC(C)CC(=O)NCC(=O)O M19997 [0,1,0,0,0,1|0,0,1]=3 92 B10R0.96 CN(C)NC(=O)CCC(=O)O M12281 [0,1,0,0,0,1|1,0,1]=4 93 B10R0.82 NCC(O)CCC(N)C(=O)O M19731 [0,2,0,0,0,0|1,0,0]=3 94 B10R0.92 CP(=O)(O)CCC(N)C(=O)O M26697 [0,2,0,0,0,0|2,0,0]=4 95 B10R0.92 CS(=N)(=O)CC[C@H](N)C(=O)O M28359 [0,2,0,0,0,0|2,0,0]=4 96 B10R0.31 C[N+](C)(C)CC(O)CC(=O)O M18566 [0,2,0,0,0,0|1,0,0]=3 97 B10R0.31 C[N+](C)(C)CC(O)CC(=O)[O-] M14553 [0,2,0,0,0,0|1,0,1]=4 98 B10R0.31 C[N+](C)(C)CC(O)CC(=O)[O-] M14933 [0,2,0,0,0,0|1,0,1]=4 99 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)O M10022 [0,2,0,0,0,0|1,0,0]=3 100 B10R0.70 CC(C)C[C@@H](CN)CC(=O)O M23638 [0,2,0,0,0,0|0,0,0]=2 101 B10R0.70 CC(C)C[C@H](CN)CC(=O)O M12048 [0,2,0,0,0,0|0,0,0]=2 102 B8R1.1 CCC1CCC(=O)O1 M21388 [1,0,0,1,0,0|0,0,0]=2 103 B8R1.4 CC1CCNC(=N)C1 M27452 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,1,0,0|1,0,0]=3 105 B8R1.7 O=C(O)C1CSCN1 M14520 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.7 O=C(O)C1CSSC1 M24007 [1,0,0,1,0,0|2,0,0]=4 107 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,1,0,0|1,0,0]=3 109 B8R1.22 O=C1CCCCCN1 M27265 [1,0,0,1,0,0|1,0,0]=3 110 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 M17696 [0,0,0,1,0,1|1,0,1]=4 111 B10R1.113 CN1CCC=C(C(=O)O)C1 M20473 [0,0,0,1,0,1|1,0,1]=4 112 B10R1.128 C[N+]1(C)CCC[C@H]1C(=O)O M18531 [0,0,0,1,0,1|1,0,0]=3 113 B10R1.128 C[N+]1(C)CCC[C@H]1C(=O)[O-] M20448 [0,0,0,1,0,1|1,0,1]=4 114 B10R1.13 C=C1C=CC(C(C)C)CC1 M22033 [0,1,0,1,0,0|2,0,0]=4 115 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 M21370 [0,1,0,1,0,0|1,0,0]=3 116 B10R1.329 CC1(C)OC(=O)CC(=O)O1 M27377 [0,1,0,1,0,0|1,0,1]=4 117 B6R0.2 CC(=O)CC(C)C M20232 [0,0,0,0,2,0|1,0,0]=3 118 B6R0.2 CC(C)=CC(=O)O M19993 [0,0,0,0,2,0|0,0,2]=4 119 B6R0.2 CC(C)CC(=O)O M20269 [0,0,0,0,2,0|0,0,0]=2 120 B6R0.2 CC(C)CC(N)=O M14938 [0,0,0,0,2,0|1,0,0]=3 121 B6R0.2 CC(N)CC(=O)O M24529 [0,0,0,0,2,0|1,0,0]=3 122 B6R0.2 CC(O)CC(=O)O M19752 [0,0,0,0,2,0|1,0,0]=3 123 B6R0.2 CN(C)CC(=O)O M17822 [0,0,0,0,2,0|1,0,0]=3 124 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,0,0,0,2,0|1,0,0]=3 125 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,0,0,0,2,0|1,0,0]=3