0 B7R0.6 CC(=O)CCC(=O)O M20243 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)NCC(=O)O M19625 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(C)CCC(=O)O M27056 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.6 N=C(N)NCC(=O)O M18468 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 O=C(O)CCC(=O)O M10390 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 O=C(O)\C=C/C(=O)O M19545 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 O=C(O)\C=C\C(=O)O M17809 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.6 O=C(O)\C=C\C(=O)O M18226 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.6 O=C([O-])CCC(=O)[O-] M21558 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.6 O=C([O-])\C=C\C(=O)[O-] M11711 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.4 C#CCCC(=O)O M15288 [1,0,0,0,0,0|0,0,3]=4 13 B6R0.4 C=CCCC(=O)O M21389 [1,0,0,0,0,0|0,0,2]=3 14 B6R0.4 CCCCC(=O)O M19748 [1,0,0,0,0,0|0,0,2]=3 15 B6R0.4 CCCCC(C)=O M20883 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.4 CCOCC(=O)O M28131 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.4 CSCCC(=O)O M20021 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.4 NCCCC(=O)O M15043 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.4 O=CNCC(=O)O M19686 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.9 COC(=O)\C=C\C(=O)O M26304 [0,1,0,0,0,0|1,0,1]=3 21 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,1,0,0,0,0|1,0,1]=3 22 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,1,0,0,0,0|0,0,3]=4 27 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,1,0,0,0,0|0,0,2]=3 29 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,1,0,0,0,0|0,0,2]=3 30 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,1,0,0,0,0|0,0,2]=3 31 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 CN(CC(=O)O)C(=N)N M19635 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.23 CN(CC(=O)O)C(=N)N M27541 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.23 O=C(O)CC(=O)C(=O)O M19690 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,1,0,0,0,0|2,0,1]=4 46 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,1,0,0,0,0|2,0,1]=4 47 B8R1.3 Cc1ccc(O)cc1 M19480 [0,0,0,1,0,0|1,0,2]=4 48 B8R1.3 Cc1ccc(O)cc1 M20004 [0,0,0,1,0,0|1,0,2]=4 49 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,0,0,0,1,0|1,0,1]=3 50 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,0,0,0,1,0|1,0,1]=3 51 B6R0.2 CC(=O)CC(C)C M20232 [0,0,0,0,1,0|1,0,1]=3 52 B6R0.2 CC(C)=CC(=O)O M19993 [0,0,0,0,1,0|0,0,0]=1 53 B6R0.2 CC(C)CC(=O)O M20269 [0,0,0,0,1,0|0,0,1]=2 54 B6R0.2 CC(C)CC(N)=O M14938 [0,0,0,0,1,0|1,0,1]=3 55 B6R0.2 CC(N)CC(=O)O M24529 [0,0,0,0,1,0|1,0,1]=3 56 B6R0.2 CC(O)CC(=O)O M19752 [0,0,0,0,1,0|1,0,1]=3 57 B6R0.2 CN(C)CC(=O)O M17822 [0,0,0,0,1,0|1,0,0]=2 58 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,0,0,0,1,0|1,0,1]=3 59 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,0,0,0,1,0|1,0,1]=3 60 B6R0.2 O=C(O)CC(=O)O M20038 [0,0,0,0,1,0|2,0,0]=3 61 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,0,0,0,0,1|1,0,0]=2 62 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,0,0,0,0,1|1,0,1]=3 63 B8R0.28 N=C(N)NCCC(=O)O M20869 [0,0,0,0,0,1|2,0,1]=4 64 B8R0.28 NC(=O)NCCC(=O)O M19721 [0,0,0,0,0,1|2,0,1]=4 65 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,0,0,0,0,1|2,0,1]=4 66 B5R0.1 CC(C)=CCO M19629 [2,0,0,0,0,0|0,0,0]=2 67 B5R0.1 CC(C)\C=N\O M19919 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|0,0,1]=3 69 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|0,0,2]=4 70 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 C\C=C\C(=O)O M19987 [2,0,0,0,0,0|0,0,0]=2 72 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.1 NOCC(=O)O M20571 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.2 COC(=O)CC(C)=O M19541 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.4 CCCCCC(=O)O M19562 [1,1,0,0,0,0|0,0,2]=4 76 B7R0.4 C\C=C\C=C\C(=O)O M21338 [1,1,0,0,0,0|0,0,1]=3 77 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [1,1,0,0,0,0|0,0,2]=4 78 B7R0.4 NCCCCC(=O)O M19658 [1,1,0,0,0,0|0,0,2]=4 79 B7R0.5 C=CCC(C)C(=O)O M21378 [1,1,0,0,0,0|0,0,2]=4 80 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,1,0,0,0,0|0,0,2]=4 81 B7R0.5 CCCC(C)C(=O)O M20371 [1,1,0,0,0,0|0,0,2]=4 82 B7R0.5 CCCC(N)C(=O)O M26165 [1,1,0,0,0,0|0,0,2]=4 83 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,1,0,0,0,0|0,0,2]=4 84 B7R0.5 CC\C=C(/C)C(=O)O M21395 [1,1,0,0,0,0|0,0,2]=4 85 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.9 CC(C)(O)CC(=O)O M15365 [0,1,0,0,1,0|0,0,1]=3 89 B7R0.9 C[N+](C)(C)CC(=O)O M15185 [0,1,0,0,1,0|1,0,0]=3 90 B7R0.9 C[N+](C)(C)CC(=O)[O-] M10307 [0,1,0,0,1,0|1,0,1]=4 91 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,1,0,0,1,0|2,0,0]=4 92 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,1,0,0,1,0|0,0,1]=3 93 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,1,0,0,1,0|0,0,1]=3 94 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,1,0,0,1,0|0,0,1]=3 95 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,1,0,0,1,0|0,0,1]=3 96 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,1,0,0,1,0|0,0,1]=3 97 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,1,0,0,1,0|1,0,1]=4 98 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,1,0,0,1,0|1,0,1]=4 99 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,1,0,0,1,0|1,0,1]=4 100 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,1,0,0,1,0|2,0,0]=4 101 B9R0.1 C=CC(=C)CCC=C(C)C M20385 [0,1,0,0,0,1|2,0,0]=4 102 B9R0.1 COC(=O)CCCC(=O)O M19568 [0,1,0,0,0,1|1,0,1]=4 103 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,1,0,0,0,1|1,0,1]=4 104 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,1,0,0,0,1|1,0,1]=4 105 B9R0.7 CC(S)C(=O)NCC(=O)O M13057 [0,1,0,0,0,1|1,0,1]=4 106 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,1,0,0,0,1|1,0,1]=4 107 B9R0.7 O=C(O)CCC(=O)C(=O)O M20576 [0,1,0,0,0,1|2,0,0]=4 108 B9R0.7 O=C(O)CCC(=O)C(=O)O M27361 [0,1,0,0,0,1|2,0,0]=4 109 B9R0.7 O=C(O)CCC(=O)C(=O)[O-] M19760 [0,1,0,0,0,1|2,0,0]=4 110 B9R0.7 O=C(O)CNC(=O)C(=O)O M27438 [0,1,0,0,0,1|2,0,0]=4 111 B9R0.53 O=C(O)CC(=O)CC(=O)O M20272 [0,1,0,0,0,1|2,0,0]=4 112 B9R0.56 C[N+](C)(C)CCCC(=O)O M19648 [0,1,0,0,0,1|1,0,1]=4 113 B9R0.23 CN(CC(=O)O)C(=O)CN M24219 [0,2,0,0,0,0|2,0,0]=4 114 B9R0.23 COC(=O)C(O)CC(C)C M28725 [0,2,0,0,0,0|0,0,2]=4 115 B9R0.24 COC(=O)CCC(=O)CN M19892 [0,2,0,0,0,0|1,0,1]=4 116 B9R0.24 COC(=O)CCC(=O)OC M20376 [0,2,0,0,0,0|1,0,1]=4 117 B9R0.24 COC(=O)\C=C\C(=O)OC M15362 [0,2,0,0,0,0|1,0,1]=4 118 B9R0.42 OCC(=O)OC(C)C(=O)O M27104 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O M15331 [0,2,0,0,0,0|2,0,0]=4 120 B9R0.39 CC(=O)N[C@H](CS)C(=O)O M28158 [0,2,0,0,0,0|2,0,0]=4 121 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O M27985 [0,2,0,0,0,0|0,0,2]=4 122 B7R1.2 CC1=CCC(=O)O1 M21296 [1,0,0,1,0,0|0,0,0]=2 123 B7R1.2 O=C1CCC(=O)O1 M27015 [1,0,0,1,0,0|1,0,1]=4 124 B7R1.3 O=C1CCCCO1 M19622 [1,0,0,1,0,0|0,0,2]=4 125 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|1,0,1]=4 126 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|1,0,1]=4 127 B9R1.38 CC1(C)OC(=O)NC1=O M15660 [0,1,0,1,0,0|1,0,1]=4 128 B5R0.5 C=C(C)C(N)=O M29491 [0,0,0,0,2,0|1,0,1]=4 129 B5R0.5 CC(=O)C(=O)O M19559 [0,0,0,0,2,0|1,0,0]=3 130 B5R0.5 CC(=O)C(=O)[O-] M14821 [0,0,0,0,2,0|1,0,1]=4 131 B5R0.5 CC(=O)C(=O)[O-] M20910 [0,0,0,0,2,0|1,0,1]=4 132 B5R0.5 CC(=O)C(C)=O M19605 [0,0,0,0,2,0|2,0,0]=4 133 B5R0.5 CC(C)C(=O)O M19754 [0,0,0,0,2,0|0,0,1]=3 134 B5R0.5 CC(N)C(=O)O M18817 [0,0,0,0,2,0|1,0,1]=4 135 B5R0.5 C[C@@H](N)C(=O)O M19597 [0,0,0,0,2,0|1,0,1]=4 136 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,0,0,0,2,0|1,0,1]=4 137 B5R0.5 C[C@H](O)C(=O)O M19665 [0,0,0,0,2,0|1,0,1]=4 138 B5R0.5 O=C(O)C(=O)O M18023 [0,0,0,0,2,0|2,0,0]=4 139 B5R0.5 O=C(O)C(=O)O M19862 [0,0,0,0,2,0|2,0,0]=4 140 B9R0.55 CC(=O)NCCCC(=O)O M19755 [0,0,0,0,0,2|1,0,1]=4 141 B9R0.55 O=C(O)C\C=C\CC(=O)O M20035 [0,0,0,0,0,2|2,0,0]=4