0 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [0,0,0,0,0,0|1,0,0]=1 2 B8R0.6 CCCCCC(CC)O CHEBI:80945 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.6 CCCCOC(=O)C=C CHEBI:3245 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.1 CC=CCCC=CC CHEBI:111518 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.1 CCCCCCCC CHEBI:17590 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.1 CSCCC\C=N\O CHEBI:50705 [1,0,0,0,0,0|2,0,0]=3 8 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.3 CCCCC(=O)CC CHEBI:50139 [1,0,0,0,0,0|1,0,0]=2 10 B7R0.3 CCOCC(=O)CO CHEBI:37552 [1,0,0,0,0,0|3,0,0]=4 11 B7R0.3 COC(=O)CCCN CHEBI:42955 [1,0,0,0,0,0|1,0,0]=2 12 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [1,0,0,0,0,0|1,0,1]=3 13 B7R0.4 C(C#N)NCC(=O)O CHEBI:71209 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,0,0,0,0,0|2,0,0]=3 19 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [1,0,0,0,0,0|3,0,0]=4 23 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,0,0,0,0,0|3,0,0]=4 27 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|1,0,0]=2 28 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,0,0,0,0|1,0,0]=2 29 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,0,0,0,0,0|1,0,1]=3 30 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,0,0,0,0,0|1,0,1]=3 31 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,0,0,0,0,0|1,0,2]=4 32 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,0,0,0,0|1,0,2]=4 34 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,0,0,0,0|1,0,2]=4 35 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [1,0,0,0,0,0|1,0,2]=4 36 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,0,0,0,0|1,0,2]=4 37 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [1,0,0,0,0,0|1,0,2]=4 38 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [1,0,0,0,0,0|1,0,2]=4 39 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,0,0,0,0,0|1,0,0]=2 40 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [1,0,0,0,0,0|1,0,1]=3 41 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [1,0,0,0,0,0|1,0,1]=3 42 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,0,0,0,0,0|1,0,1]=3 43 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,0,0,0,0,0|1,0,1]=3 44 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,0,0,0,0,0|1,0,1]=3 45 B9R0.1 CCC(=O)OCCC(C)C CHEBI:87419 [0,1,0,0,0,0|3,0,0]=4 46 B9R0.1 COC(=O)CCCC(=O)O CHEBI:86396 [0,1,0,0,0,0|2,0,0]=3 47 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [0,1,0,0,0,0|1,0,0]=2 48 B9R0.5 CCCCOC(=O)CCC CHEBI:87429 [0,1,0,0,0,0|3,0,0]=4 49 B9R0.5 CCC\C=C\C(=O)OCC CHEBI:87514 [0,1,0,0,0,0|1,0,2]=4 50 B9R0.5 CCOC(=O)CCCC=C CHEBI:87299 [0,1,0,0,0,0|1,0,1]=3 51 B9R0.5 CC\C=C\CC(=O)OCC CHEBI:87560 [0,1,0,0,0,0|1,0,2]=4 52 B9R0.8 CSCCC(C(=O)NO)N CHEBI:75415 [0,1,0,0,0,0|2,0,0]=3 53 B9R0.24 COC(=O)CCC(=O)CN CHEBI:724125 [0,1,0,0,0,0|2,0,1]=4 54 B9R0.24 COC(=O)CCC(=O)C[NH3+] CHEBI:60641 [0,1,0,0,0,0|2,0,1]=4 55 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [0,1,0,0,0,0|2,0,0]=3 56 B9R0.47 CC(=C)C(=O)OCCOC CHEBI:53360 [0,1,0,0,0,0|2,1,0]=4 57 B9R0.47 CSCCCC(=O)C(=O)O CHEBI:50260 [0,1,0,0,0,0|2,0,0]=3 58 B9R0.47 CSCCCC(=O)C(=O)[O-] CHEBI:58815 [0,1,0,0,0,0|2,0,0]=3 59 B9R1.5 CC1CCCCOC1=O CHEBI:663 [0,0,0,1,0,0|3,0,0]=4 60 B6R0.6 C(CC=O)CC=O CHEBI:64276 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|1,0,0]=3 62 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.6 CCCCCCO CHEBI:87393 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.6 CCCCNC=O CHEBI:84287 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.6 CSCC\C=N\O CHEBI:50706 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.1 CCC(=O)OCC CHEBI:41330 [2,0,0,0,0,0|2,0,0]=4 67 B6R0.1 COC(=O)CC#N CHEBI:51928 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [2,0,0,0,0,0|0,1,1]=4 69 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|0,1,0]=3 71 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [2,0,0,0,0,0|0,1,1]=4 73 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.4 C=CCCC(=O)O CHEBI:35936 [2,0,0,0,0,0|0,0,2]=4 75 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|0,1,1]=4 76 B6R0.4 CC(=O)NCCO CHEBI:74687 [2,0,0,0,0,0|1,1,0]=4 77 B6R0.4 CC(=O)NCCS CHEBI:74410 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.4 CC(=O)SCCN CHEBI:17853 [2,0,0,0,0,0|2,0,0]=4 79 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|1,0,0]=3 81 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|0,0,0]=2 82 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|0,0,1]=3 83 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|2,0,0]=4 84 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|1,0,0]=3 85 B6R0.4 CCNCC(=O)O CHEBI:15620 [2,0,0,0,0,0|1,0,0]=3 86 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [2,0,0,0,0,0|1,0,1]=4 87 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [2,0,0,0,0,0|0,0,2]=4 88 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [2,0,0,0,0,0|0,0,2]=4 89 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [2,0,0,0,0,0|0,0,2]=4 90 B6R0.4 CSCCC(=O)O CHEBI:1438 [2,0,0,0,0,0|0,0,0]=2 91 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [2,0,0,0,0,0|0,0,1]=3 92 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [2,0,0,0,0,0|0,0,2]=4 93 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [2,0,0,0,0,0|0,0,2]=4 94 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [2,0,0,0,0,0|0,0,2]=4 95 B8R0.4 COCCOCCOC CHEBI:46784 [1,1,0,0,0,0|0,1,1]=4 96 B8R0.4 CSCCCC\C=N\O CHEBI:50700 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [1,1,0,0,0,0|2,0,0]=4 99 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [1,1,0,0,0,0|2,0,0]=4 100 B8R0.8 CSCCC(=O)C(=O)O CHEBI:33574 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.8 CSCCC(=O)C(=O)[O-] CHEBI:133493 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.8 CSCCC(=O)C(=O)[O-] CHEBI:16723 [1,1,0,0,0,0|2,0,0]=4 103 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [1,1,0,0,0,0|0,1,1]=4 104 B8R0.11 CCCCC(CC)C=O CHEBI:87809 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.5 CCCC(=O)CC(=O)O CHEBI:28422 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [1,1,0,0,0,0|1,0,0]=3 107 B8R0.5 CCCC(CC(=O)[O-])O CHEBI:20070 [1,1,0,0,0,0|1,0,1]=4 108 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [1,1,0,0,0,0|1,0,0]=3 109 B8R0.28 C(CC(=O)N)CC(=O)O CHEBI:24326 [1,1,0,0,0,0|2,0,0]=4 110 B8R0.28 C(CC(=O)O)CC(=O)O CHEBI:17859 [1,1,0,0,0,0|2,0,0]=4 111 B8R0.28 C(CC(=O)O)CC(=O)[O-] CHEBI:35907 [1,1,0,0,0,0|2,0,0]=4 112 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [1,1,0,0,0,0|1,0,1]=4 113 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [1,1,0,0,0,0|1,0,0]=3 114 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [1,1,0,0,0,0|1,0,1]=4 115 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [1,1,0,0,0,0|2,0,0]=4 116 B8R0.28 CC(=O)NCCC(=O)O CHEBI:16682 [1,1,0,0,0,0|2,0,0]=4 117 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [1,1,0,0,0,0|2,0,0]=4 118 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [1,1,0,0,0,0|1,0,0]=3 119 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [1,1,0,0,0,0|1,0,1]=4 120 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [1,1,0,0,0,0|1,0,0]=3 121 B10R0.57 COC(=O)C(CCC(=O)O)N CHEBI:90101 [0,2,0,0,0,0|2,0,0]=4 122 B10R0.57 COC(=O)[C@H](CCC(=O)O)N CHEBI:28575 [0,2,0,0,0,0|2,0,0]=4 123 B10R0.1 CCCCCCC(=O)OCC CHEBI:86618 [0,2,0,0,0,0|1,0,0]=3 124 B10R0.1 CCCCCOC(=O)CCC CHEBI:87684 [0,2,0,0,0,0|2,0,0]=4 125 B10R0.1 CCCC\C=C\C(=O)OCC CHEBI:87688 [0,2,0,0,0,0|1,0,1]=4 126 B10R0.2 CCCC(=O)CC(=O)OCC CHEBI:18119 [0,2,0,0,0,0|1,0,1]=4 127 B10R0.2 CCCC(CC(=O)OCC)O CHEBI:23997 [0,2,0,0,0,0|1,0,0]=3 128 B10R0.2 CCC[C@@H](CC(=O)OCC)O CHEBI:16036 [0,2,0,0,0,0|1,0,0]=3 129 B10R0.2 CCC[C@H](CC(=O)OCC)O CHEBI:16641 [0,2,0,0,0,0|1,0,0]=3 130 B10R0.19 CCOC(=O)[C@H](CCSC)N CHEBI:131435 [0,2,0,0,0,0|0,0,0]=2 131 B10R0.83 COC(=O)[C@H](CCCCN)N CHEBI:21354 [0,2,0,0,0,0|1,0,0]=3 132 B10R0.91 CCCCCC(=O)NCCO CHEBI:85303 [0,2,0,0,0,0|2,0,0]=4 133 B10R0.91 CCCCCC(=O)OCCC CHEBI:87365 [0,2,0,0,0,0|1,0,0]=3 134 B10R0.55 COC(=O)CCCCC(=O)O CHEBI:70855 [0,2,0,0,0,0|1,0,1]=4 135 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [0,2,0,0,0,0|2,0,0]=4 136 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,2,0,0,0,0|1,0,0]=3 137 B10R0.74 CCCCCCOC(=O)CC CHEBI:87549 [0,2,0,0,0,0|2,0,0]=4 138 B10R0.74 CC\C=C/CCOC(=O)OC CHEBI:132845 [0,2,0,0,0,0|1,0,1]=4 139 B10R0.86 CC(=O)[C@H](CCCSC)NC CHEBI:65237 [0,2,0,0,0,0|1,0,1]=4 140 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [1,0,0,1,0,0|2,0,0]=4 141 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,1,0,0|2,0,0]=4 142 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [1,0,0,1,0,0|2,0,0]=4 143 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|2,0,0]=4 144 B8R1.7 C1C(CSS1)C(=O)O CHEBI:18091 [1,0,0,1,0,0|1,0,0]=3 145 B8R1.7 C1C(CSS1)C(=O)[O-] CHEBI:13862 [1,0,0,1,0,0|1,0,1]=4 146 B8R1.7 C1C(NCS1)C(=O)O CHEBI:64564 [1,0,0,1,0,0|1,0,0]=3 147 B8R1.7 C1C([NH2+]CS1)C(=O)[O-] CHEBI:133584 [1,0,0,1,0,0|1,0,1]=4 148 B8R1.7 C1CC(N=C1)C(=O)O CHEBI:1372 [1,0,0,1,0,0|2,0,0]=4 149 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [1,0,0,1,0,0|2,0,0]=4 150 B8R1.7 C1CC([NH2+]C1)C(=O)O CHEBI:32872 [1,0,0,1,0,0|2,0,0]=4 151 B8R1.7 C1C[C@@H](N=C1)C(=O)O CHEBI:36750 [1,0,0,1,0,0|2,0,0]=4 152 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [1,0,0,1,0,0|2,0,0]=4 153 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)O CHEBI:32868 [1,0,0,1,0,0|2,0,0]=4 154 B8R1.7 C1C[C@H](N=C1)C(=O)O CHEBI:371 [1,0,0,1,0,0|2,0,0]=4 155 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [1,0,0,1,0,0|2,0,0]=4 156 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)O CHEBI:32864 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.7 C1[C@@H](NCS1)C(=O)O CHEBI:64562 [1,0,0,1,0,0|1,0,0]=3 158 B8R1.7 C1[C@H](NCS1)C(=O)O CHEBI:45171 [1,0,0,1,0,0|1,0,0]=3 159 B10R1.15 COC(=O)C1=CCCNC1 CHEBI:80754 [0,1,0,1,0,0|1,0,1]=4 160 B10R1.15 [*]OC(=O)[C@@H]1CCCCN1 CHEBI:46876 [0,1,0,1,0,0|2,0,0]=4 161 B10R1.16 CCCCC1CC(=O)OC1 CHEBI:87416 [0,1,0,1,0,0|1,0,0]=3