0 B8R0.28 C(C(=O)O)NCC(=O)O CHEBI:24786 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.28 C(C(=O)O)SCC(=O)O CHEBI:35012 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 C(CC(=O)N)CC(=O)O CHEBI:24326 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.28 C(CC(=O)N)CC(=O)[O-] CHEBI:35908 [0,0,0,0,0,0|2,0,2]=4 4 B8R0.28 C(CC(=O)O)CC(=O)O CHEBI:17859 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.28 C(CC(=O)O)CC(=O)[O-] CHEBI:35907 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] CHEBI:30921 [0,0,0,0,0,0|2,0,2]=4 7 B8R0.28 C(CNC(=N)N)C(=O)O CHEBI:15968 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.28 C(CNC(=O)N)C(=O)O CHEBI:18261 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.28 C(CNC(=O)O)C(=O)O CHEBI:21694 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [0,0,0,0,0,0|1,0,2]=3 11 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [0,0,0,0,0,0|1,0,1]=2 12 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [0,0,0,0,0,0|1,0,2]=3 13 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.28 CC(=O)NCCC(=O)O CHEBI:16682 [0,0,0,0,0,0|2,0,1]=3 15 B8R0.28 CC(=O)NCCC(=O)[O-] CHEBI:57857 [0,0,0,0,0,0|2,0,2]=4 16 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [0,0,0,0,0,0|2,0,0]=2 17 B8R0.28 CC(CCC=C(C)C)O CHEBI:15833 [0,0,0,0,0,0|1,0,3]=4 18 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [0,0,0,0,0,0|1,0,0]=1 19 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [0,0,0,0,0,0|1,0,1]=2 20 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [0,0,0,0,0,0|1,0,0]=1 21 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [1,0,0,0,0,0|0,0,2]=3 22 B7R0.4 C(C#N)NCC(=O)O CHEBI:71209 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [1,0,0,0,0,0|1,0,1]=3 24 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [1,0,0,0,0,0|1,0,2]=4 25 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [1,0,0,0,0,0|2,0,0]=3 27 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,0,0,0,0,0|1,0,0]=2 28 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,0,0,0,0,0|1,0,1]=3 31 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [1,0,0,0,0,0|2,0,0]=3 32 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [1,0,0,0,0,0|1,0,1]=3 33 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,0,0,0,0,0|2,0,1]=4 34 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.4 CC(C)CCOC=O CHEBI:31726 [1,0,0,0,0,0|1,0,0]=2 37 B7R0.4 CC(C)CCON=O CHEBI:2691 [1,0,0,0,0,0|2,0,0]=3 38 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|1,0,0]=2 39 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,0,0,0,0|0,0,0]=1 40 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,0,0,0,0,0|0,0,1]=2 41 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,0,0,0,0,0|0,0,1]=2 42 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,0,0,0,0,0|1,0,1]=3 43 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,0,0,0,0,0|2,0,0]=3 44 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,0,0,0,0|0,0,2]=3 45 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,0,0,0,0|0,0,2]=3 46 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,0,0,0,0,0|0,0,3]=4 47 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [1,0,0,0,0,0|0,0,2]=3 48 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,0,0,0,0|1,0,2]=4 49 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [1,0,0,0,0,0|0,0,2]=3 50 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [1,0,0,0,0,0|0,0,2]=3 51 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,0,0,0,0,0|1,0,0]=2 52 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [1,0,0,0,0,0|1,0,1]=3 53 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [1,0,0,0,0,0|1,0,1]=3 54 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,0,0,0,0,0|0,0,2]=3 55 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,0,0,0,0,0|0,0,2]=3 56 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,0,0,0,0,0|0,0,2]=3 57 B9R0.1 CC(C)CCCC(C)CO CHEBI:83104 [0,1,0,0,0,0|1,0,1]=3 58 B9R0.1 CC(CCC=C(C)C)CO CHEBI:87594 [0,1,0,0,0,0|2,0,1]=4 59 B9R0.1 CCC(=O)OCCC(C)C CHEBI:87419 [0,1,0,0,0,0|2,0,0]=3 60 B9R0.1 COC(=O)CCCC(=O)O CHEBI:86396 [0,1,0,0,0,0|1,0,1]=3 61 B9R0.1 C[C@@H](CCCC(C)C)CO CHEBI:83008 [0,1,0,0,0,0|1,0,1]=3 62 B9R0.1 C[C@H](CCCC(C)C)CO CHEBI:83009 [0,1,0,0,0,0|1,0,1]=3 63 B9R0.7 C(CC(=O)N)C(C(=O)O)N CHEBI:28300 [0,1,0,0,0,0|2,0,1]=4 64 B9R0.7 C(CC(=O)N)C(C(=O)O)[NH3+] CHEBI:32679 [0,1,0,0,0,0|2,0,1]=4 65 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N CHEBI:18050 [0,1,0,0,0,0|2,0,1]=4 66 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)[NH3+] CHEBI:32666 [0,1,0,0,0,0|2,0,1]=4 67 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)N CHEBI:17061 [0,1,0,0,0,0|2,0,1]=4 68 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)[NH3+] CHEBI:32673 [0,1,0,0,0,0|2,0,1]=4 69 B9R0.7 C(CC(=O)O)C(C(=O)O)N CHEBI:18237 [0,1,0,0,0,0|2,0,1]=4 70 B9R0.7 C(CC(=O)O)C(C(=O)O)N CHEBI:53373 [0,1,0,0,0,0|2,0,1]=4 71 B9R0.7 C(CC(=O)O)C(C(=O)O)O CHEBI:17084 [0,1,0,0,0,0|2,0,1]=4 72 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N CHEBI:16015 [0,1,0,0,0,0|2,0,1]=4 73 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N CHEBI:53374 [0,1,0,0,0,0|2,0,1]=4 74 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)O CHEBI:32797 [0,1,0,0,0,0|2,0,1]=4 75 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N CHEBI:15966 [0,1,0,0,0,0|2,0,1]=4 76 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N CHEBI:53375 [0,1,0,0,0,0|2,0,1]=4 77 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)O CHEBI:32796 [0,1,0,0,0,0|2,0,1]=4 78 B9R0.7 CC(=O)CCC(C(=O)O)N CHEBI:19450 [0,1,0,0,0,0|1,0,1]=3 79 B9R0.7 CC(=O)CCC(C(=O)[O-])N CHEBI:1010 [0,1,0,0,0,0|1,0,2]=4 80 B9R0.7 CC(=O)OC[C@@H](C(=O)O)N CHEBI:17981 [0,1,0,0,0,0|2,0,1]=4 81 B9R0.7 CC(C)C(=O)NCC(=O)O CHEBI:70979 [0,1,0,0,0,0|1,0,1]=3 82 B9R0.7 CC(C)C(=O)NCC(=O)[O-] CHEBI:133610 [0,1,0,0,0,0|1,0,2]=4 83 B9R0.7 CC(CCC(=O)O)C(=O)O CHEBI:68567 [0,1,0,0,0,0|2,0,1]=4 84 B9R0.7 CC(CCC(C(=O)O)N)N CHEBI:16926 [0,1,0,0,0,0|1,0,0]=2 85 B9R0.7 CC(CCC(C(=O)[O-])[NH3+])[NH3+] CHEBI:57950 [0,1,0,0,0,0|1,0,1]=3 86 B9R0.7 CS(=O)CCC(C(=O)O)N CHEBI:49033 [0,1,0,0,0,0|2,0,0]=3 87 B9R0.7 CS(=O)CC[C@@H](C(=O)O)N CHEBI:17016 [0,1,0,0,0,0|2,0,0]=3 88 B9R0.7 CS(=O)CC[C@H](C(=O)O)N CHEBI:49034 [0,1,0,0,0,0|2,0,0]=3 89 B9R0.7 C[C@@H](C(=O)NCC(=O)O)N CHEBI:73757 [0,1,0,0,0,0|2,0,1]=4 90 B9R0.7 C[C@H](C(=O)NCC(=O)O)N CHEBI:73836 [0,1,0,0,0,0|2,0,1]=4 91 B9R0.7 C[S+](C)CC[C@@H](C(=O)O)N CHEBI:17728 [0,1,0,0,0,0|1,0,0]=2 92 B9R0.7 C[S+](C)CC[C@@H](C(=O)[O-])N CHEBI:67050 [0,1,0,0,0,0|1,0,1]=3 93 B9R0.7 C[S+](C)CC[C@@H](C(=O)[O-])[NH3+] CHEBI:58252 [0,1,0,0,0,0|1,0,1]=3 94 B9R0.7 C[S@@](=O)CC[C@@H](C(=O)O)N CHEBI:49032 [0,1,0,0,0,0|2,0,0]=3 95 B9R0.7 C[S@@](=O)CC[C@@H](C(=O)[O-])[NH3+] CHEBI:58773 [0,1,0,0,0,0|2,0,1]=4 96 B9R0.7 C[S@@](=O)CC[C@H](C(=O)O)N CHEBI:49035 [0,1,0,0,0,0|2,0,0]=3 97 B9R0.7 C[S@](=O)CC[C@@H](C(=O)O)N CHEBI:49031 [0,1,0,0,0,0|2,0,0]=3 98 B9R0.7 C[S@](=O)CC[C@@H](C(=O)[O-])[NH3+] CHEBI:58772 [0,1,0,0,0,0|2,0,1]=4 99 B9R0.7 C[S@](=O)CC[C@H](C(=O)O)N CHEBI:49036 [0,1,0,0,0,0|2,0,0]=3 100 B9R0.53 C(C(CC(=O)O)N)C(=O)O CHEBI:28791 [0,1,0,0,0,0|2,0,1]=4 101 B9R0.53 CC(=O)CC(=O)CC(=O)O CHEBI:16558 [0,1,0,0,0,0|1,0,2]=4 102 B9R0.53 CC(=O)CC(CC(=O)O)O CHEBI:37032 [0,1,0,0,0,0|1,0,1]=3 103 B9R0.53 CC(=O)CC(CC(=O)[O-])O CHEBI:20051 [0,1,0,0,0,0|1,0,2]=4 104 B9R0.53 CC(CC(=O)O)CC(=O)O CHEBI:68566 [0,1,0,0,0,0|2,0,1]=4 105 B9R0.53 C[C@@H](CC(=O)CC(=O)O)N CHEBI:27713 [0,1,0,0,0,0|1,0,1]=3 106 B9R0.53 C[C@@H](CC(=O)CC(=O)[O-])[NH3+] CHEBI:58523 [0,1,0,0,0,0|1,0,2]=4 107 B9R0.53 C[C@@H](C[C@@H](CC(=O)O)N)N CHEBI:15616 [0,1,0,0,0,0|1,0,0]=2 108 B9R0.53 C[C@@H](C[C@@H](CC(=O)[O-])N)N CHEBI:21282 [0,1,0,0,0,0|1,0,1]=3 109 B9R0.53 C[C@@H](C[C@@H](CC(=O)[O-])[NH3+])[NH3+] CHEBI:57436 [0,1,0,0,0,0|1,0,1]=3 110 B9R0.56 C(C(=O)O)OCC(F)(F)F CHEBI:60702 [0,1,0,0,0,0|3,0,0]=4 111 B9R0.56 CC(=O)CCC[N+](C)(C)C CHEBI:44470 [0,1,0,0,0,0|2,0,0]=3 112 B9R0.56 CC(=O)OCC[N+](C)(C)C CHEBI:15355 [0,1,0,0,0,0|3,0,0]=4 113 B9R0.56 CC(=O)OCC[N+](C)(C)C CHEBI:2417 [0,1,0,0,0,0|3,0,0]=4 114 B9R0.56 CC(=O)OCC[N+](C)(C)C CHEBI:55316 [0,1,0,0,0,0|3,0,0]=4 115 B9R0.56 CN(C)CCOP(=O)(O)O CHEBI:31997 [0,1,0,0,0,0|3,0,0]=4 116 B9R0.56 CN(C)CCSS(=O)(=O)O CHEBI:53208 [0,1,0,0,0,0|3,0,0]=4 117 B9R0.56 C[N+](C)(C)CCCC(=O)O CHEBI:1941 [0,1,0,0,0,0|1,0,0]=2 118 B9R0.56 C[N+](C)(C)CCCC(=O)[O-] CHEBI:16244 [0,1,0,0,0,0|1,0,1]=3 119 B9R0.56 C[N+](C)(C)CCOC(=O)N CHEBI:3385 [0,1,0,0,0,0|3,0,0]=4 120 B9R0.56 C[N+](C)(C)C\C=C\C(=O)O CHEBI:1774 [0,1,0,0,0,0|1,0,2]=4 121 B9R0.56 C[N+](C)(C)C\C=C\C(=O)O CHEBI:48867 [0,1,0,0,0,0|1,0,2]=4 122 B9R0.56 C[N+](C)(C)NCCC(=O)[O-] CHEBI:131843 [0,1,0,0,0,0|2,0,1]=4 123 B9R1.35 C1C(C=NC1C(=O)O)O CHEBI:27391 [0,0,0,1,0,0|2,0,1]=4 124 B9R1.35 C1C(CN=C1C(=O)O)O CHEBI:16352 [0,0,0,1,0,0|2,0,1]=4 125 B9R1.35 C1C(CNC1C(=O)O)O CHEBI:20392 [0,0,0,1,0,0|2,0,0]=3 126 B9R1.35 C1C(CNC1C(=O)[O-])O CHEBI:62978 [0,0,0,1,0,0|2,0,1]=4 127 B9R1.35 C1C(C[NH2+]C1C(=O)[O-])O CHEBI:63137 [0,0,0,1,0,0|2,0,1]=4 128 B9R1.35 C1C(NCC1=O)C(=O)O CHEBI:37011 [0,0,0,1,0,0|2,0,1]=4 129 B9R1.35 C1CC(=O)CC1C(=O)O CHEBI:71213 [0,0,0,1,0,0|1,0,1]=3 130 B9R1.35 C1CC(=O)CC1C(=O)[O-] CHEBI:71191 [0,0,0,1,0,0|1,0,2]=4 131 B9R1.35 C1CC(=O)NC1C(=O)O CHEBI:16010 [0,0,0,1,0,0|2,0,1]=4 132 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O CHEBI:18183 [0,0,0,1,0,0|2,0,1]=4 133 B9R1.35 C1CC(=O)N[C@H]1C(=O)O CHEBI:16924 [0,0,0,1,0,0|2,0,1]=4 134 B9R1.35 C1CC(=O)OC1C(=O)O CHEBI:74524 [0,0,0,1,0,0|2,0,1]=4 135 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O CHEBI:73677 [0,0,0,1,0,0|2,0,1]=4 136 B9R1.35 C1CC(=O)O[C@@H]1C(=O)[O-] CHEBI:73673 [0,0,0,1,0,0|2,0,1]=4 137 B9R1.35 C1[C@@H](C=N[C@H]1C(=O)O)O CHEBI:37005 [0,0,0,1,0,0|2,0,1]=4 138 B9R1.35 C1[C@@H](CN=C1C(=O)O)O CHEBI:88149 [0,0,0,1,0,0|2,0,1]=4 139 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O CHEBI:28397 [0,0,0,1,0,0|2,0,0]=3 140 B9R1.35 C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O CHEBI:63727 [0,0,0,1,0,0|2,0,1]=4 141 B9R1.35 C1[C@H](C=N[C@@H]1C(=O)O)O CHEBI:6151 [0,0,0,1,0,0|2,0,1]=4 142 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O CHEBI:18095 [0,0,0,1,0,0|2,0,0]=3 143 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O CHEBI:16231 [0,0,0,1,0,0|2,0,0]=3 144 B9R1.35 C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O CHEBI:58375 [0,0,0,1,0,0|2,0,1]=4 145 B9R1.35 C1[C@H](C[NH2+][C@H]1C(=O)[O-])O CHEBI:57690 [0,0,0,1,0,0|2,0,1]=4 146 B9R1.35 C1[C@H](NCC1=O)C(=O)O CHEBI:16821 [0,0,0,1,0,0|2,0,1]=4 147 B9R1.35 C1[C@H](NCC1O)C(=O)O CHEBI:18240 [0,0,0,1,0,0|2,0,0]=3 148 B9R1.35 C1[C@H](NCC1O)C(=O)[O-] CHEBI:62981 [0,0,0,1,0,0|2,0,1]=4 149 B9R1.35 C1[C@H]([NH2+]CC1O)C(=O)[O-] CHEBI:58419 [0,0,0,1,0,0|2,0,1]=4 150 B9R1.35 CC(C1CC(=O)OC1)O CHEBI:87296 [0,0,0,1,0,0|3,0,0]=4 151 B9R1.66 CC1(CCCC(=C1)O)C CHEBI:131397 [0,0,0,1,0,0|1,0,0]=2 152 B7R0.6 C(CC(=O)O)C(=O)N CHEBI:50398 [0,0,0,0,1,0|2,0,1]=4 153 B7R0.6 C(CC(=O)O)C(=O)O CHEBI:15741 [0,0,0,0,1,0|2,0,1]=4 154 B7R0.6 C(CC(=O)[O-])C(=O)O CHEBI:30779 [0,0,0,0,1,0|2,0,1]=4 155 B7R0.6 C(CS(=O)O)C(=O)O CHEBI:79222 [0,0,0,0,1,0|3,0,0]=4 156 B7R0.6 C(C[N+](=O)[O-])C(=O)O CHEBI:16348 [0,0,0,0,1,0|3,0,0]=4 157 B7R0.6 CC(=O)CCC(=O)C CHEBI:85014 [0,0,0,0,1,0|2,0,1]=4 158 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [0,0,0,0,1,0|1,0,1]=3 159 B7R0.6 CC(=O)CCC(=O)[O-] CHEBI:39150 [0,0,0,0,1,0|1,0,2]=4 160 B7R0.6 CC(=O)NCC(=O)O CHEBI:40410 [0,0,0,0,1,0|2,0,1]=4 161 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [0,0,0,0,1,0|0,0,0]=1 162 B7R0.6 CC(C)CCC(=O)[O-] CHEBI:74904 [0,0,0,0,1,0|0,0,1]=2 163 B7R0.6 CC(C)COC(=O)C CHEBI:50569 [0,0,0,0,1,0|2,0,0]=3 164 B7R0.6 CC(C)OCC(=O)C CHEBI:87595 [0,0,0,0,1,0|2,0,0]=3 165 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [0,0,0,0,1,0|2,0,0]=3 166 B7R0.6 CC(CCC(C)O)O CHEBI:84894 [0,0,0,0,1,0|2,0,1]=4 167 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [0,0,0,0,1,0|2,0,0]=3 168 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [0,0,0,0,1,0|1,0,0]=2 169 B7R0.6 C[S+](C)CCC(=O)[O-] CHEBI:16457 [0,0,0,0,1,0|1,0,1]=3 170 B9R0.55 C(CC(=O)O)CN=C(N)N CHEBI:86564 [0,0,0,0,0,1|2,0,1]=4 171 B9R0.55 C(CC(=O)O)CNC(=N)N CHEBI:15728 [0,0,0,0,0,1|2,0,1]=4 172 B9R0.55 C(CCC(=O)O)CC(=O)N CHEBI:59042 [0,0,0,0,0,1|2,0,1]=4 173 B9R0.55 C(CCC(=O)O)CC(=O)O CHEBI:30832 [0,0,0,0,0,1|2,0,1]=4 174 B9R0.55 C(CCC(=O)[O-])CC(=O)O CHEBI:30833 [0,0,0,0,0,1|2,0,1]=4 175 B9R0.55 CC(=O)NCCCC(=O)O CHEBI:17645 [0,0,0,0,0,1|1,0,1]=3 176 B9R0.55 CC(=O)NCCCC(=O)[O-] CHEBI:11951 [0,0,0,0,0,1|1,0,2]=4 177 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [0,0,0,0,0,1|1,0,0]=2 178 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [0,0,0,0,0,1|1,0,0]=2 179 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [0,0,0,0,0,1|1,0,0]=2 180 B9R0.55 C[C@H](CC\C=C\C(=O)O)O CHEBI:78831 [0,0,0,0,0,1|1,0,1]=3 181 B9R0.55 [*]C(=O)NCCCC(=O)O CHEBI:134018 [0,0,0,0,0,1|2,0,1]=4 182 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [2,0,0,0,0,0|1,0,1]=4 183 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [2,0,0,0,0,0|1,0,0]=3 184 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|1,0,0]=3 185 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [2,0,0,0,0,0|1,0,1]=4 186 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [2,0,0,0,0,0|1,0,1]=4 187 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [2,0,0,0,0,0|1,0,1]=4 188 B6R0.4 C=CCCC(=O)O CHEBI:35936 [2,0,0,0,0,0|0,0,2]=4 189 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|1,0,1]=4 190 B6R0.4 CC(C)CCC=O CHEBI:17998 [2,0,0,0,0,0|0,0,0]=2 191 B6R0.4 CC(C)CCCO CHEBI:63910 [2,0,0,0,0,0|0,0,0]=2 192 B6R0.4 CC(C)CON=O CHEBI:46643 [2,0,0,0,0,0|2,0,0]=4 193 B6R0.4 CC(C)NCCN CHEBI:84288 [2,0,0,0,0,0|2,0,0]=4 194 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|1,0,0]=3 195 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|0,0,0]=2 196 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|0,0,1]=3 197 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|1,0,1]=4 198 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|2,0,0]=4 199 B6R0.4 CCNCC(=O)O CHEBI:15620 [2,0,0,0,0,0|1,0,0]=3 200 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [2,0,0,0,0,0|1,0,1]=4 201 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [2,0,0,0,0,0|0,0,2]=4 202 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [2,0,0,0,0,0|0,0,2]=4 203 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [2,0,0,0,0,0|0,0,2]=4 204 B6R0.4 CSCCC(=O)O CHEBI:1438 [2,0,0,0,0,0|1,0,0]=3 205 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [2,0,0,0,0,0|1,0,1]=4 206 B6R0.4 C[S+](C)CCC=O CHEBI:74027 [2,0,0,0,0,0|1,0,0]=3 207 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [2,0,0,0,0,0|0,0,2]=4 208 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [2,0,0,0,0,0|0,0,2]=4 209 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [2,0,0,0,0,0|0,0,2]=4 210 B6R0.6 C(CC=O)CC=O CHEBI:64276 [2,0,0,0,0,0|1,0,1]=4 211 B6R0.6 C(CCNO)CN CHEBI:50435 [2,0,0,0,0,0|2,0,0]=4 212 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|0,0,0]=2 213 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|1,0,1]=4 214 B6R0.6 CCCCCCN CHEBI:5712 [2,0,0,0,0,0|1,0,1]=4 215 B6R0.6 CCCCCCO CHEBI:87393 [2,0,0,0,0,0|0,0,1]=3 216 B6R0.6 CCCCN=C=O CHEBI:136519 [2,0,0,0,0,0|1,0,1]=4 217 B6R0.6 CCCCNC=O CHEBI:84287 [2,0,0,0,0,0|1,0,0]=3 218 B6R0.6 CCC\C=C/C=O CHEBI:18554 [2,0,0,0,0,0|0,0,2]=4 219 B6R0.6 CCC\C=C\C=O CHEBI:19591 [2,0,0,0,0,0|0,0,2]=4 220 B6R0.6 CCC\C=C\C=O CHEBI:28913 [2,0,0,0,0,0|0,0,2]=4 221 B6R0.6 CCOCCCO CHEBI:87489 [2,0,0,0,0,0|1,0,1]=4 222 B6R0.6 CC\C=C/CC=O CHEBI:23292 [2,0,0,0,0,0|0,0,2]=4 223 B6R0.6 CC\C=C\CC=O CHEBI:20030 [2,0,0,0,0,0|0,0,2]=4 224 B8R0.5 CCCC(=O)CC(=O)O CHEBI:28422 [1,1,0,0,0,0|0,0,1]=3 225 B8R0.5 CCCC(=O)CC(=O)[O-] CHEBI:37030 [1,1,0,0,0,0|0,0,2]=4 226 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [1,1,0,0,0,0|0,0,0]=2 227 B8R0.5 CCCC(CC(=O)[O-])O CHEBI:20070 [1,1,0,0,0,0|0,0,1]=3 228 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [1,1,0,0,0,0|0,0,0]=2 229 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [1,1,0,0,0,0|1,0,0]=3 230 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [1,1,0,0,0,0|0,0,0]=2 231 B8R0.6 CCCCCC(C=C)O CHEBI:34118 [1,1,0,0,0,0|1,0,1]=4 232 B8R0.6 CCCCCC(CC)O CHEBI:80945 [1,1,0,0,0,0|1,0,1]=4 233 B8R0.6 CCCCC[C@@H](C=C)O CHEBI:46735 [1,1,0,0,0,0|1,0,1]=4 234 B8R0.6 CCCCC[C@H](C=C)O CHEBI:39932 [1,1,0,0,0,0|1,0,1]=4 235 B8R0.6 CCCCOC(=O)C=C CHEBI:3245 [1,1,0,0,0,0|2,0,0]=4 236 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [1,1,0,0,0,0|1,0,0]=3 237 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [1,1,0,0,0,0|0,0,1]=3 238 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [1,1,0,0,0,0|0,0,0]=2 239 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [1,1,0,0,0,0|0,0,0]=2 240 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [1,1,0,0,0,0|0,0,0]=2 241 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [1,1,0,0,0,0|0,0,0]=2 242 B8R0.7 C(CCC(=O)[O-])CC=O CHEBI:18322 [1,1,0,0,0,0|0,0,2]=4 243 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [1,1,0,0,0,0|0,0,1]=3 244 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [1,1,0,0,0,0|0,0,1]=3 245 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [1,1,0,0,0,0|0,0,1]=3 246 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [1,1,0,0,0,0|0,0,1]=3 247 B8R0.7 C(CCNC(=O)N)CN CHEBI:17902 [1,1,0,0,0,0|2,0,0]=4 248 B8R0.7 C(CCNC(=O)N)C[NH3+] CHEBI:58318 [1,1,0,0,0,0|2,0,0]=4 249 B8R0.7 C(CO)\C=C\CC(=O)O CHEBI:49293 [1,1,0,0,0,0|0,0,2]=4 250 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [1,1,0,0,0,0|0,0,1]=3 251 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [1,1,0,0,0,0|1,0,1]=4 252 B8R0.7 CC(=O)NCCCC=O CHEBI:7386 [1,1,0,0,0,0|1,0,1]=4 253 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [1,1,0,0,0,0|2,0,0]=4 254 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [1,1,0,0,0,0|2,0,0]=4 255 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [1,1,0,0,0,0|2,0,0]=4 256 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [1,1,0,0,0,0|2,0,0]=4 257 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [1,1,0,0,0,0|1,0,0]=3 258 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [1,1,0,0,0,0|0,0,0]=2 259 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [1,1,0,0,0,0|0,0,1]=3 260 B8R0.7 CCCCCCC(C)O CHEBI:37869 [1,1,0,0,0,0|1,0,1]=4 261 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [1,1,0,0,0,0|1,0,1]=4 262 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [1,1,0,0,0,0|1,0,1]=4 263 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [1,1,0,0,0,0|1,0,0]=3 264 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [1,1,0,0,0,0|0,0,1]=3 265 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [1,1,0,0,0,0|0,0,1]=3 266 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [1,1,0,0,0,0|0,0,1]=3 267 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [1,1,0,0,0,0|1,0,0]=3 268 B8R0.8 C(CC(=O)C(=O)O)CN CHEBI:49268 [1,1,0,0,0,0|1,0,1]=4 269 B8R0.8 C(CC(C(=O)O)N)C#N CHEBI:27578 [1,1,0,0,0,0|1,0,1]=4 270 B8R0.8 C(CC(C(=O)O)N)CN CHEBI:18257 [1,1,0,0,0,0|1,0,0]=3 271 B8R0.8 C(CC(C(=O)O)[NH3+])C[NH3+] CHEBI:46913 [1,1,0,0,0,0|1,0,0]=3 272 B8R0.8 C(CC(C(=O)[O-])N)CN CHEBI:32964 [1,1,0,0,0,0|1,0,1]=4 273 B8R0.8 C(CC(C(=O)[O-])[NH3+])C[NH3+] CHEBI:46912 [1,1,0,0,0,0|1,0,1]=4 274 B8R0.8 C(C[C@@H](C(=O)O)N)C=O CHEBI:17232 [1,1,0,0,0,0|1,0,1]=4 275 B8R0.8 C(C[C@@H](C(=O)O)N)CN CHEBI:15729 [1,1,0,0,0,0|1,0,0]=3 276 B8R0.8 C(C[C@@H](C(=O)O)[NH3+])C[NH3+] CHEBI:44667 [1,1,0,0,0,0|1,0,0]=3 277 B8R0.8 C(C[C@@H](C(=O)[O-])N)CN CHEBI:46914 [1,1,0,0,0,0|1,0,1]=4 278 B8R0.8 C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:46911 [1,1,0,0,0,0|1,0,1]=4 279 B8R0.8 C(C[C@H](C(=O)O)N)CN CHEBI:16176 [1,1,0,0,0,0|1,0,0]=3 280 B8R0.8 C(C[C@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:57668 [1,1,0,0,0,0|1,0,1]=4 281 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [1,1,0,0,0,0|0,0,1]=3 282 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [1,1,0,0,0,0|0,0,2]=4 283 B8R0.8 CCCCC(C(=O)O)N CHEBI:36405 [1,1,0,0,0,0|0,0,0]=2 284 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [1,1,0,0,0,0|0,0,0]=2 285 B8R0.8 CCCCC(C(=O)[O-])O CHEBI:133738 [1,1,0,0,0,0|0,0,1]=3 286 B8R0.8 CCCC[C@@H](C(=O)O)N CHEBI:18347 [1,1,0,0,0,0|0,0,0]=2 287 B8R0.8 CCCC[C@@H](C(=O)[O-])N CHEBI:21203 [1,1,0,0,0,0|0,0,1]=3 288 B8R0.8 CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58455 [1,1,0,0,0,0|0,0,1]=3 289 B8R0.8 CCCC[C@H](C(=O)O)N CHEBI:42101 [1,1,0,0,0,0|0,0,0]=2 290 B8R0.8 CSCCC(=O)C(=O)O CHEBI:33574 [1,1,0,0,0,0|1,0,1]=4 291 B8R0.8 CSCCC(C(=O)O)N CHEBI:16811 [1,1,0,0,0,0|1,0,0]=3 292 B8R0.8 CSCCC(C(=O)O)[NH3+] CHEBI:32646 [1,1,0,0,0,0|1,0,0]=3 293 B8R0.8 CSCCC(C(=O)[O-])N CHEBI:32644 [1,1,0,0,0,0|1,0,1]=4 294 B8R0.8 CSCCC(C(=O)[O-])[NH3+] CHEBI:64558 [1,1,0,0,0,0|1,0,1]=4 295 B8R0.8 CSCC[C@@H](C(=O)N)N CHEBI:21362 [1,1,0,0,0,0|2,0,0]=4 296 B8R0.8 CSCC[C@@H](C(=O)O)N CHEBI:16643 [1,1,0,0,0,0|1,0,0]=3 297 B8R0.8 CSCC[C@@H](C(=O)O)[NH3+] CHEBI:32632 [1,1,0,0,0,0|1,0,0]=3 298 B8R0.8 CSCC[C@@H](C(=O)[O-])N CHEBI:32631 [1,1,0,0,0,0|1,0,1]=4 299 B8R0.8 CSCC[C@@H](C(=O)[O-])[NH3+] CHEBI:57844 [1,1,0,0,0,0|1,0,1]=4 300 B8R0.8 CSCC[C@H](C(=O)O)N CHEBI:16867 [1,1,0,0,0,0|1,0,0]=3 301 B8R0.8 CSCC[C@H](C(=O)O)[NH3+] CHEBI:32638 [1,1,0,0,0,0|1,0,0]=3 302 B8R0.8 CSCC[C@H](C(=O)[O-])N CHEBI:32637 [1,1,0,0,0,0|1,0,1]=4 303 B8R0.8 CSCC[C@H](C(=O)[O-])[NH3+] CHEBI:57932 [1,1,0,0,0,0|1,0,1]=4 304 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [1,1,0,0,0,0|1,0,0]=3 305 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [1,1,0,0,0,0|1,0,0]=3 306 B8R0.8 C[Se]CCC(C(=O)O)N CHEBI:27585 [1,1,0,0,0,0|1,0,0]=3 307 B8R0.8 C[Se]CC[C@@H](C(=O)O)N CHEBI:30021 [1,1,0,0,0,0|1,0,0]=3 308 B8R0.8 C[Se]CC[C@@H](C(=O)[O-])[NH3+] CHEBI:62621 [1,1,0,0,0,0|1,0,1]=4 309 B8R0.8 C[Se]CC[C@H](C(=O)O)N CHEBI:30022 [1,1,0,0,0,0|1,0,0]=3 310 B8R0.9 C(CC(=O)O)C(=O)CN CHEBI:132969 [1,1,0,0,0,0|1,0,1]=4 311 B8R0.9 C(CC(=O)O)C(=O)CN CHEBI:17549 [1,1,0,0,0,0|1,0,1]=4 312 B8R0.9 C(CC(=O)O)C(=O)C[NH3+] CHEBI:132970 [1,1,0,0,0,0|1,0,1]=4 313 B8R0.9 C(CC(=O)O)C(C#N)N CHEBI:28474 [1,1,0,0,0,0|1,0,1]=4 314 B8R0.9 C(CC(=O)O)[C@@H](C#N)N CHEBI:50614 [1,1,0,0,0,0|1,0,1]=4 315 B8R0.9 C(CC(=O)O)[C@@H](C=O)N CHEBI:15757 [1,1,0,0,0,0|1,0,1]=4 316 B8R0.9 C(CC(=O)O)[C@H](C#N)N CHEBI:50615 [1,1,0,0,0,0|1,0,1]=4 317 B8R0.9 C=CC(CCC(=O)O)N CHEBI:63638 [1,1,0,0,0,0|0,0,2]=4 318 B8R0.9 CC(C)CCC(=NO)C CHEBI:131376 [1,1,0,0,0,0|1,0,1]=4 319 B8R0.9 CCC(=O)NCC(=O)O CHEBI:89836 [1,1,0,0,0,0|1,0,1]=4 320 B8R0.9 CCC(C)COC(=O)C CHEBI:50585 [1,1,0,0,0,0|2,0,0]=4 321 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [1,1,0,0,0,0|1,0,1]=4 322 B8R0.21 C[N+](C)(C)CCCC=O CHEBI:18020 [1,1,0,0,0,0|1,0,0]=3 323 B8R0.23 CC(=O)CC(C(=O)O)N CHEBI:15914 [0,1,0,0,1,0|1,0,1]=4 324 B8R0.23 CC(C)C(=O)CC(=O)O CHEBI:29024 [0,1,0,0,1,0|0,0,1]=3 325 B8R0.23 CC(C)C(=O)CC(=O)[O-] CHEBI:62222 [0,1,0,0,1,0|0,0,2]=4 326 B8R0.23 CC(C)C(CC(=O)O)N CHEBI:72772 [0,1,0,0,1,0|0,0,0]=2 327 B8R0.23 CC(C)CC(=O)C(=O)O CHEBI:48430 [0,1,0,0,1,0|0,0,1]=3 328 B8R0.23 CC(C)CC(=O)C(=O)[O-] CHEBI:17865 [0,1,0,0,1,0|0,0,2]=4 329 B8R0.23 CC(C)CC(C(=O)O)N CHEBI:25017 [0,1,0,0,1,0|0,0,0]=2 330 B8R0.23 CC(C)CC(C(=O)O)O CHEBI:59783 [0,1,0,0,1,0|0,0,0]=2 331 B8R0.23 CC(C)CC(C(=O)O)[NH3+] CHEBI:32628 [0,1,0,0,1,0|0,0,0]=2 332 B8R0.23 CC(C)CC(C(=O)[O-])N CHEBI:32627 [0,1,0,0,1,0|0,0,1]=3 333 B8R0.23 CC(C)CC(C(=O)[O-])O CHEBI:133577 [0,1,0,0,1,0|0,0,1]=3 334 B8R0.23 CC(C)C[C@@H](C(=O)N)N CHEBI:21349 [0,1,0,0,1,0|1,0,0]=3 335 B8R0.23 CC(C)C[C@@H](C(=O)O)N CHEBI:15603 [0,1,0,0,1,0|0,0,0]=2 336 B8R0.23 CC(C)C[C@@H](C(=O)O)O CHEBI:44510 [0,1,0,0,1,0|0,0,0]=2 337 B8R0.23 CC(C)C[C@@H](C(=O)O)[NH3+] CHEBI:32620 [0,1,0,0,1,0|0,0,0]=2 338 B8R0.23 CC(C)C[C@@H](C(=O)[O-])N CHEBI:32619 [0,1,0,0,1,0|0,0,1]=3 339 B8R0.23 CC(C)C[C@@H](C(=O)[O-])[NH3+] CHEBI:57427 [0,1,0,0,1,0|0,0,1]=3 340 B8R0.23 CC(C)C[C@H](C(=O)O)N CHEBI:28225 [0,1,0,0,1,0|0,0,0]=2 341 B8R0.23 CC(C)C[C@H](C(=O)O)O CHEBI:55534 [0,1,0,0,1,0|0,0,0]=2 342 B8R0.23 CC(C)C[C@H](C(=O)O)[NH3+] CHEBI:32624 [0,1,0,0,1,0|0,0,0]=2 343 B8R0.23 CC(C)C[C@H](C(=O)[O-])N CHEBI:32623 [0,1,0,0,1,0|0,0,1]=3 344 B8R0.23 CC(C)C[C@H](C(=O)[O-])O CHEBI:55535 [0,1,0,0,1,0|0,0,1]=3 345 B8R0.23 CC(C)[C@@H](CC(=O)O)N CHEBI:15604 [0,1,0,0,1,0|0,0,0]=2 346 B8R0.23 CC(C)[C@@H](CC(=O)[O-])[NH3+] CHEBI:57428 [0,1,0,0,1,0|0,0,1]=3 347 B8R0.23 CC(C)[C@H](CC(=O)O)N CHEBI:86261 [0,1,0,0,1,0|0,0,0]=2 348 B8R0.23 CC(CC(=O)C(=O)O)O CHEBI:17655 [0,1,0,0,1,0|1,0,1]=4 349 B8R0.23 CC(CC(C(=O)O)N)N CHEBI:904 [0,1,0,0,1,0|1,0,0]=3 350 B8R0.23 CC(CC(C(=O)[O-])N)N CHEBI:16594 [0,1,0,0,1,0|1,0,1]=4 351 B8R0.23 CC(CC(C(=O)[O-])[NH3+])[NH3+] CHEBI:58935 [0,1,0,0,1,0|1,0,1]=4 352 B8R0.23 CN(C)CC(C(=O)O)N CHEBI:88163 [0,1,0,0,1,0|1,0,0]=3 353 B8R0.23 C[C@@H](CC(=O)C(=O)O)O CHEBI:73148 [0,1,0,0,1,0|1,0,1]=4 354 B8R0.23 C[C@@H](C[C@H](C(=O)O)N)N CHEBI:4280 [0,1,0,0,1,0|1,0,0]=3 355 B8R0.23 C[C@@H](C[C@H](C(=O)[O-])N)N CHEBI:15601 [0,1,0,0,1,0|1,0,1]=4 356 B8R0.23 C[C@@H](C[C@H](C(=O)[O-])[NH3+])[NH3+] CHEBI:58697 [0,1,0,0,1,0|1,0,1]=4 357 B8R0.29 CN(C)CCP(=O)(O)O CHEBI:7265 [0,1,0,0,1,0|2,0,0]=4 358 B8R0.29 C[N+](C)(C)CCC(=O)[O-] CHEBI:28825 [0,1,0,0,1,0|1,0,1]=4 359 B8R0.29 C[Si](C)(C)CCC(=O)O CHEBI:85487 [0,1,0,0,1,0|0,1,0]=3 360 B8R0.29 C[Si](C)(C)CCC(=O)[O-] CHEBI:85363 [0,1,0,0,1,0|0,1,1]=4 361 B8R0.29 C[Si](C)(C)CCC(=O)[O-] CHEBI:85486 [0,1,0,0,1,0|0,1,1]=4 362 B10R0.15 CC(CSCCS(=O)(=O)O)O CHEBI:24744 [0,1,0,0,0,1|2,0,0]=4 363 B10R0.15 C[C@@H](CSCCS(=O)(=O)O)O CHEBI:18288 [0,1,0,0,0,1|2,0,0]=4 364 B10R0.15 C[C@H](CSCCS(=O)(=O)O)O CHEBI:18354 [0,1,0,0,0,1|2,0,0]=4 365 B10R0.55 COC(=O)CCCCC(=O)O CHEBI:70855 [0,1,0,0,0,1|1,0,1]=4 366 B10R0.96 CC(=O)CC(=O)CCC(=O)O CHEBI:87897 [0,1,0,0,0,1|1,0,1]=4 367 B10R0.96 CC(C)CC(=O)NCC(=O)O CHEBI:70984 [0,1,0,0,0,1|0,0,1]=3 368 B10R0.96 CC(C)CC(=O)NCC(=O)[O-] CHEBI:133611 [0,1,0,0,0,1|0,0,2]=4 369 B10R0.98 CC(=O)NCC[C@@H](C(=O)O)N CHEBI:7351 [0,1,0,0,0,1|1,0,1]=4 370 B10R0.98 CC(=O)OCCC(C(=O)O)N CHEBI:7671 [0,1,0,0,0,1|1,0,1]=4 371 B10R0.98 CC(=O)OCC[C@@H](C(=O)O)N CHEBI:16288 [0,1,0,0,0,1|1,0,1]=4 372 B10R0.98 CC(=O)OCC[C@H](C(=O)O)N CHEBI:37034 [0,1,0,0,0,1|1,0,1]=4 373 B10R0.3 CCCC(=O)OCCC(C)C CHEBI:87422 [0,2,0,0,0,0|2,0,0]=4 374 B10R0.57 CCC(C)C(=O)NCC(=O)O CHEBI:86366 [0,2,0,0,0,0|1,0,1]=4 375 B10R0.57 COC(=O)C(CCC(=O)O)N CHEBI:90101 [0,2,0,0,0,0|1,0,1]=4 376 B10R0.57 COC(=O)[C@H](CCC(=O)O)N CHEBI:28575 [0,2,0,0,0,0|1,0,1]=4 377 B10R0.60 CC(C)(CCCC(=C)C=C)O CHEBI:87529 [0,2,0,0,0,0|2,0,0]=4 378 B10R0.65 CCC(C)(CCCC(C)C)O CHEBI:84242 [0,2,0,0,0,0|1,0,1]=4 379 B10R0.82 C(CC(C(=O)O)N)C(C=O)O CHEBI:65125 [0,2,0,0,0,0|1,0,1]=4 380 B10R0.82 C(CC(C(=O)O)N)C(CN)O CHEBI:60175 [0,2,0,0,0,0|1,0,0]=3 381 B10R0.82 C(CC(C(=O)[O-])N)C(CN)O CHEBI:62979 [0,2,0,0,0,0|1,0,1]=4 382 B10R0.82 C(CC(C(=O)[O-])[NH3+])C(C[NH3+])O CHEBI:133574 [0,2,0,0,0,0|1,0,1]=4 383 B10R0.82 C(C[C@@H](C(=O)O)N)[C@@H](CN)O CHEBI:64035 [0,2,0,0,0,0|1,0,0]=3 384 B10R0.82 C(C[C@@H](C(=O)O)N)[C@H](C=O)O CHEBI:65126 [0,2,0,0,0,0|1,0,1]=4 385 B10R0.82 C(C[C@@H](C(=O)O)N)[C@H](CN)O CHEBI:18040 [0,2,0,0,0,0|1,0,0]=3 386 B10R0.82 C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O CHEBI:58357 [0,2,0,0,0,0|1,0,1]=4 387 B10R0.82 C(C[C@H](C(=O)O)N)[C@H](CN)O CHEBI:64316 [0,2,0,0,0,0|1,0,0]=3 388 B10R0.82 CNC(=O)CC[C@@H](C(=O)O)N CHEBI:17592 [0,2,0,0,0,0|1,0,1]=4 389 B10R0.82 C\N=[N+](\CC[C@@H](C(=O)O)N)/[O-] CHEBI:65461 [0,2,0,0,0,0|2,0,0]=4 390 B10R0.92 CP(=O)(CCC(C(=O)O)N)O CHEBI:52136 [0,2,0,0,0,0|2,0,0]=4 391 B10R0.92 CP(=O)(CC[C@H](C(=O)O)O)O CHEBI:55544 [0,2,0,0,0,0|2,0,0]=4 392 B10R0.92 CS(=N)(=O)CCC(C(=O)O)N CHEBI:47833 [0,2,0,0,0,0|2,0,0]=4 393 B10R0.92 CS(=N)(=O)CC[C@@H](C(=O)O)N CHEBI:28490 [0,2,0,0,0,0|2,0,0]=4 394 B10R0.92 CS(=O)(=O)CCC(C(=O)O)N CHEBI:132188 [0,2,0,0,0,0|2,0,0]=4 395 B10R0.92 CS(=O)(=O)CC[C@@H](C(=O)O)N CHEBI:21363 [0,2,0,0,0,0|2,0,0]=4 396 B10R0.92 C[S@@](=N)(=O)CC[C@@H](C(=O)O)N CHEBI:47832 [0,2,0,0,0,0|2,0,0]=4 397 B10R0.92 C[S@](=N)(=O)CC[C@@H](C(=O)O)N CHEBI:28227 [0,2,0,0,0,0|2,0,0]=4 398 B10R0.93 C[C@@H]([C@@H](CC(=O)C(=O)O)O)O CHEBI:18078 [0,2,0,0,0,0|1,0,1]=4 399 B10R0.93 C[C@@H]([C@H](CC(=O)C(=O)O)O)O CHEBI:16950 [0,2,0,0,0,0|1,0,1]=4 400 B10R0.93 C[C@H]([C@@H](CC(=O)C(=O)O)O)O CHEBI:18104 [0,2,0,0,0,0|1,0,1]=4 401 B10R0.31 C[N+](C)(C)CC(=O)CC(=O)O CHEBI:16758 [0,2,0,0,0,0|1,0,1]=4 402 B10R0.31 C[N+](C)(C)CC(CC(=O)N)O CHEBI:48601 [0,2,0,0,0,0|2,0,0]=4 403 B10R0.31 C[N+](C)(C)CC(CC(=O)N)O CHEBI:48604 [0,2,0,0,0,0|2,0,0]=4 404 B10R0.31 C[N+](C)(C)CC(CC(=O)O)O CHEBI:3424 [0,2,0,0,0,0|1,0,0]=3 405 B10R0.31 C[N+](C)(C)CC(CC(=O)[O-])O CHEBI:17126 [0,2,0,0,0,0|1,0,1]=4 406 B10R0.31 C[N+](C)(C)C[C@@H](CC(=O)N)O CHEBI:17159 [0,2,0,0,0,0|2,0,0]=4 407 B10R0.31 C[N+](C)(C)C[C@@H](CC(=O)N)O CHEBI:48602 [0,2,0,0,0,0|2,0,0]=4 408 B10R0.31 C[N+](C)(C)C[C@@H](CC(=O)O)O CHEBI:39547 [0,2,0,0,0,0|1,0,0]=3 409 B10R0.31 C[N+](C)(C)C[C@@H](CC(=O)[O-])O CHEBI:16347 [0,2,0,0,0,0|1,0,1]=4 410 B10R0.31 C[N+](C)(C)C[C@H](CC(=O)N)O CHEBI:48603 [0,2,0,0,0,0|2,0,0]=4 411 B10R0.31 C[N+](C)(C)C[C@H](CC(=O)N)O CHEBI:50447 [0,2,0,0,0,0|2,0,0]=4 412 B10R0.31 C[N+](C)(C)C[C@H](CC(=O)O)O CHEBI:51453 [0,2,0,0,0,0|1,0,0]=3 413 B10R0.31 C[N+](C)(C)C[C@H](CC(=O)[O-])O CHEBI:11060 [0,2,0,0,0,0|1,0,1]=4 414 B10R0.70 CC(C)C[C@@H](CC(=O)O)CN CHEBI:64356 [0,2,0,0,0,0|0,0,0]=2 415 B10R0.113 C[Si](C)(C)CCCS(=O)(=O)O CHEBI:85362 [0,2,0,0,0,0|1,1,0]=4 416 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,1,0,0|0,0,0]=2 417 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [1,0,0,1,0,0|1,0,1]=4 418 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|1,0,0]=3 419 B8R1.7 C1C(CSS1)C(=O)O CHEBI:18091 [1,0,0,1,0,0|2,0,0]=4 420 B8R1.7 C1C(NCS1)C(=O)O CHEBI:64564 [1,0,0,1,0,0|2,0,0]=4 421 B8R1.7 C1CC(=NC1)C(=O)O CHEBI:36761 [1,0,0,1,0,0|1,0,1]=4 422 B8R1.7 C1CC(N=C1)C(=O)O CHEBI:1372 [1,0,0,1,0,0|1,0,1]=4 423 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [1,0,0,1,0,0|1,0,0]=3 424 B8R1.7 C1CC(NC1)C(=O)[O-] CHEBI:32871 [1,0,0,1,0,0|1,0,1]=4 425 B8R1.7 C1CC([NH2+]C1)C(=O)O CHEBI:32872 [1,0,0,1,0,0|1,0,0]=3 426 B8R1.7 C1C[C@@H](N=C1)C(=O)O CHEBI:36750 [1,0,0,1,0,0|1,0,1]=4 427 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [1,0,0,1,0,0|1,0,0]=3 428 B8R1.7 C1C[C@@H](NC1)C(=O)[O-] CHEBI:32867 [1,0,0,1,0,0|1,0,1]=4 429 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)O CHEBI:32868 [1,0,0,1,0,0|1,0,0]=3 430 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)[O-] CHEBI:57726 [1,0,0,1,0,0|1,0,1]=4 431 B8R1.7 C1C[C@H](N=C1)C(=O)O CHEBI:371 [1,0,0,1,0,0|1,0,1]=4 432 B8R1.7 C1C[C@H](NC1)C(=O)N CHEBI:21374 [1,0,0,1,0,0|2,0,0]=4 433 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [1,0,0,1,0,0|1,0,0]=3 434 B8R1.7 C1C[C@H](NC1)C(=O)[O-] CHEBI:32862 [1,0,0,1,0,0|1,0,1]=4 435 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)N CHEBI:58495 [1,0,0,1,0,0|2,0,0]=4 436 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)O CHEBI:32864 [1,0,0,1,0,0|1,0,0]=3 437 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)[O-] CHEBI:60039 [1,0,0,1,0,0|1,0,1]=4 438 B8R1.7 C1[C@@H](NCS1)C(=O)O CHEBI:64562 [1,0,0,1,0,0|2,0,0]=4 439 B8R1.7 C1[C@H](NCS1)C(=O)O CHEBI:45171 [1,0,0,1,0,0|2,0,0]=4 440 B8R1.7 CC(C)C1OCCO1 CHEBI:87317 [1,0,0,1,0,0|1,0,1]=4 441 B8R1.7 CC(C1CCCC1)O CHEBI:131340 [1,0,0,1,0,0|1,0,1]=4 442 B8R1.19 CC1=CCCC1(C)C CHEBI:49154 [1,0,0,1,0,0|1,0,1]=4 443 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [1,0,0,1,0,0|1,0,0]=3 444 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [1,0,0,1,0,0|0,0,0]=2 445 B8R1.43 CC(C)N1CC1C=O CHEBI:51360 [1,0,0,1,0,0|1,0,0]=3 446 B10R1.113 CC1=N[C@@H](CCN1)C(=O)O CHEBI:27592 [0,0,0,1,0,1|1,0,1]=4 447 B10R1.128 C[N+]1(CCC[C@H]1C(=O)O)C CHEBI:44813 [0,0,0,1,0,1|1,0,0]=3 448 B10R1.128 C[N+]1(CCC[C@H]1C(=O)[O-])C CHEBI:35280 [0,0,0,1,0,1|1,0,1]=4 449 B10R1.13 C1CC(=O)CCC1C(=O)O CHEBI:1921 [0,1,0,1,0,0|1,0,1]=4 450 B10R1.13 C1CC(NCC1O)C(=O)O CHEBI:74048 [0,1,0,1,0,0|1,0,0]=3 451 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)O CHEBI:16817 [0,1,0,1,0,0|1,0,0]=3 452 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)[O-] CHEBI:57906 [0,1,0,1,0,0|1,0,1]=4 453 B10R1.13 CC(C)C1CCC(=C)C=C1 CHEBI:48741 [0,1,0,1,0,0|2,0,0]=4 454 B10R1.13 CC(C)C1CCC(=C)CC1 CHEBI:59156 [0,1,0,1,0,0|2,0,0]=4 455 B10R1.13 CC(C)[C@@H]1CCC(=C)C=C1 CHEBI:53 [0,1,0,1,0,0|2,0,0]=4 456 B10R1.13 CC(C)[C@H]1CCC(=C)C=C1 CHEBI:129 [0,1,0,1,0,0|2,0,0]=4 457 B10R1.13 CC1=CCC(CC1)C(C)C CHEBI:134312 [0,1,0,1,0,0|2,0,0]=4 458 B10R1.13 CC1=CC[C@H](CC1)C(C)C CHEBI:134313 [0,1,0,1,0,0|2,0,0]=4 459 B10R1.194 C1[C@@H]([C@H]([C@H](N1)C(=O)O)O)O CHEBI:27041 [0,1,0,1,0,0|2,0,0]=4 460 B10R1.190 C=C1CC1CC(C(=O)O)N CHEBI:136270 [0,1,0,1,0,0|0,0,2]=4 461 B10R1.190 C=C1CC1C[C@@H](C(=O)O)N CHEBI:134622 [0,1,0,1,0,0|0,0,2]=4 462 B10R1.359 CC1(N[C@@H](CS1)C(=O)O)C CHEBI:39764 [0,1,0,1,0,0|1,0,0]=3 463 B10R1.59 C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N CHEBI:46486 [0,1,0,1,0,0|2,0,0]=4 464 B10R1.329 CC1CC(CC(C1)(C)C)O CHEBI:59065 [0,1,0,1,0,0|1,0,1]=4 465 B6R0.2 CC(=CC(=O)O)C CHEBI:37127 [0,0,0,0,2,0|0,0,2]=4 466 B6R0.2 CC(=O)CC(=O)O CHEBI:15344 [0,0,0,0,2,0|1,0,1]=4 467 B6R0.2 CC(C)CC(=O)O CHEBI:28484 [0,0,0,0,2,0|0,0,0]=2 468 B6R0.2 CC(C)CC(=O)[O-] CHEBI:48942 [0,0,0,0,2,0|0,0,1]=3 469 B6R0.2 CC(CC(=O)O)N CHEBI:37081 [0,0,0,0,2,0|1,0,0]=3 470 B6R0.2 CC(CC(=O)O)O CHEBI:20067 [0,0,0,0,2,0|1,0,0]=3 471 B6R0.2 CC(CC(=O)[O-])N CHEBI:87997 [0,0,0,0,2,0|1,0,1]=4 472 B6R0.2 CC(CC(=O)[O-])O CHEBI:113373 [0,0,0,0,2,0|1,0,1]=4 473 B6R0.2 CC(CC(=O)[O-])O CHEBI:37054 [0,0,0,0,2,0|1,0,1]=4 474 B6R0.2 CN(C)CC(=O)O CHEBI:17724 [0,0,0,0,2,0|1,0,0]=3 475 B6R0.2 C[C@@H](CC(=O)O)O CHEBI:17290 [0,0,0,0,2,0|1,0,0]=3 476 B6R0.2 C[C@@H](CC(=O)[O-])O CHEBI:11047 [0,0,0,0,2,0|1,0,1]=4 477 B6R0.2 C[C@H](CC(=O)O)O CHEBI:17066 [0,0,0,0,2,0|1,0,0]=3 478 B6R0.2 C[C@H](CC(=O)[O-])O CHEBI:10983 [0,0,0,0,2,0|1,0,1]=4 479 B6R0.2 C[NH+](C)CC(=O)[O-] CHEBI:58251 [0,0,0,0,2,0|1,0,1]=4 480 B6R0.2 C[S+](C)CC(=O)O CHEBI:4623 [0,0,0,0,2,0|1,0,0]=3 481 B6R0.2 C[S+](C)CC(=O)[O-] CHEBI:16471 [0,0,0,0,2,0|1,0,1]=4 482 B10R0.97 CC(=O)NCCCCC(=O)O CHEBI:2024 [0,0,0,0,0,2|1,0,1]=4 483 B10R0.97 CC(C)CCCCCC(=O)O CHEBI:37108 [0,0,0,0,0,2|0,0,0]=2 484 B10R0.97 C[C@H](CCCCCC(=O)O)O CHEBI:78949 [0,0,0,0,0,2|1,0,0]=3 485 B10R0.97 C[C@H](CCC\C=C\C(=O)O)O CHEBI:78850 [0,0,0,0,0,2|1,0,0]=3