0 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.1 CCCSS(=O)CCC CHEBI:91021 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.1 CCOC(=O)CCC=O CHEBI:87282 [0,0,0,0,0,0|1,0,1]=2 3 B8R0.1 CCOC(=O)CCSC CHEBI:87503 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.1 CCCCCCCC CHEBI:17590 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.1 CCCCCON=O CHEBI:55344 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.1 CCCCOCCO CHEBI:63921 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.1 CCCSSCCC CHEBI:45758 [1,0,0,0,0,0|3,0,0]=4 9 B7R0.1 CCNCCNCC CHEBI:182290 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [1,0,0,0,0,0|0,0,2]=3 11 B7R0.3 CCCCC(=O)CC CHEBI:50139 [1,0,0,0,0,0|0,0,0]=1 12 B7R0.3 CCOCC(=O)CO CHEBI:37552 [1,0,0,0,0,0|2,0,0]=3 13 B7R0.3 COC(=O)CCCN CHEBI:42955 [1,0,0,0,0,0|1,0,0]=2 14 B7R0.7 CCCC(C)CCC CHEBI:67193 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.7 CCOC(=O)\C=C/C CHEBI:87334 [1,0,0,0,0,0|0,0,2]=3 16 B7R0.7 CCOP(=O)OCC CHEBI:41962 [1,0,0,0,0,0|2,0,0]=3 17 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [0,1,0,0,0,0|0,0,0]=1 18 B9R0.5 CCCCOC(=O)CCC CHEBI:87429 [0,1,0,0,0,0|1,0,0]=2 19 B9R0.5 CCCCOC(C)OCC CHEBI:87383 [0,1,0,0,0,0|1,0,1]=3 20 B9R0.5 CCC\C=C\C(=O)OCC CHEBI:87514 [0,1,0,0,0,0|0,0,1]=2 21 B9R0.5 CCOC(=O)CCCC=C CHEBI:87299 [0,1,0,0,0,0|0,0,1]=2 22 B9R0.5 CCOC(=O)\C=C\C=C\C CHEBI:72819 [0,1,0,0,0,0|0,0,3]=4 23 B9R0.5 CC\C=C\CC(=O)OCC CHEBI:87560 [0,1,0,0,0,0|0,0,1]=2 24 B9R0.18 CCCOS(=O)OCCC CHEBI:132291 [0,1,0,0,0,0|2,0,0]=3 25 B9R0.34 CCCC(=O)OC(C)CC CHEBI:87318 [0,1,0,0,0,0|2,0,0]=3 26 B9R0.34 CCCC(C)CC(C)CC CHEBI:84237 [0,1,0,0,0,0|2,0,1]=4 27 B9R0.48 CCCC(=O)OCC(C)C CHEBI:87683 [0,1,0,0,0,0|2,0,0]=3 28 B9R1.8 CCC[C@H]1CCCCN1 CHEBI:28322 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.12 CCCCC1CCCO1 CHEBI:39028 [0,0,0,1,0,0|1,0,1]=3 30 B9R1.27 CCN1C(=O)CCC1=O CHEBI:44348 [0,0,0,1,0,0|2,0,1]=4 31 B9R1.48 C1CCC(=O)OC(C1)O CHEBI:17075 [0,0,0,1,0,0|1,0,0]=2 32 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|0,0,1]=3 33 B6R0.6 CCCCCCN CHEBI:5712 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.6 CCCCCCO CHEBI:87393 [2,0,0,0,0,0|1,0,1]=4 35 B6R0.6 CCOCCCO CHEBI:87489 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.6 CC\C=C/CCO CHEBI:28857 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.1 CCC(=O)OCC CHEBI:41330 [2,0,0,0,0,0|0,0,0]=2 38 B6R0.1 CCOC(=O)C#C CHEBI:51740 [2,0,0,0,0,0|0,0,2]=4 39 B6R0.1 CCOC(=O)C=O CHEBI:53275 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.1 CCS(=O)CCO CHEBI:38736 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.1 COC(=O)CC#N CHEBI:51928 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.1 COCC(=O)CO CHEBI:37551 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|1,0,0]=3 46 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [2,0,0,0,0,0|1,0,1]=4 48 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.4 C=CCCC(=O)O CHEBI:35936 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.4 CC(=O)NCCO CHEBI:74687 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.4 CC(=O)NCCS CHEBI:74410 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.4 CC(=O)SCCN CHEBI:17853 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|1,0,0]=3 56 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|0,0,0]=2 57 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|0,0,1]=3 58 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.4 CCNCC(=O)O CHEBI:15620 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [2,0,0,0,0,0|0,0,2]=4 63 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [2,0,0,0,0,0|0,0,2]=4 64 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [2,0,0,0,0,0|0,0,2]=4 65 B6R0.4 CSCCC(=O)O CHEBI:1438 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [2,0,0,0,0,0|0,0,2]=4 68 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [2,0,0,0,0,0|0,0,2]=4 69 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [2,0,0,0,0,0|0,0,2]=4 70 B8R0.4 CCCCCCCCC CHEBI:32892 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.4 CCCCCCCCN CHEBI:7728 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.4 CCCCCCCCO CHEBI:16188 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.4 CCOCCOCCO CHEBI:40572 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.6 CCCCCC(CC)O CHEBI:80945 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.7 CCCCCCC(C)O CHEBI:37869 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [1,1,0,0,0,0|0,0,2]=4 80 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.11 CCCCC(CC)C=O CHEBI:87809 [1,1,0,0,0,0|0,0,1]=3 84 B8R0.11 CCCCC(CC)CO CHEBI:16011 [1,1,0,0,0,0|0,0,2]=4 85 B8R0.5 CCOC(=O)CC(C)C CHEBI:31571 [1,1,0,0,0,0|0,0,0]=2 86 B8R0.5 CCOC(=O)CC(C)O CHEBI:87685 [1,1,0,0,0,0|0,0,0]=2 87 B8R0.5 CCOC(=O)C[C@@H](C)O CHEBI:28707 [1,1,0,0,0,0|0,0,0]=2 88 B8R0.22 CCCN(CCC)C=O CHEBI:88185 [1,1,0,0,0,0|2,0,0]=4 89 B8R0.30 CCOP(=O)(O)OCC CHEBI:27708 [1,1,0,0,0,0|2,0,0]=4 90 B10R0.1 CCCCCCC(=O)OCC CHEBI:86618 [0,2,0,0,0,0|0,0,0]=2 91 B10R0.1 CCCCCOC(=O)CCC CHEBI:87684 [0,2,0,0,0,0|1,0,0]=3 92 B10R0.1 CCCCCOC(C)OCC CHEBI:87272 [0,2,0,0,0,0|1,0,1]=4 93 B10R0.1 CCCC\C=C\C(=O)OCC CHEBI:87688 [0,2,0,0,0,0|0,0,0]=2 94 B10R0.2 CCCC(=O)CC(=O)CCC CHEBI:16111 [0,2,0,0,0,0|1,0,0]=3 95 B10R0.2 CCCC(=O)CC(=O)OCC CHEBI:18119 [0,2,0,0,0,0|0,0,0]=2 96 B10R0.2 CCCC(CC(=O)OCC)O CHEBI:23997 [0,2,0,0,0,0|0,0,0]=2 97 B10R0.2 CCC[C@@H](CC(=O)OCC)O CHEBI:16036 [0,2,0,0,0,0|0,0,0]=2 98 B10R0.2 CCC[C@H](CC(=O)OCC)O CHEBI:16641 [0,2,0,0,0,0|0,0,0]=2 99 B10R0.2 CCOC(=O)OC(=O)OCC CHEBI:59051 [0,2,0,0,0,0|1,0,1]=4 100 B10R0.3 CCCC(=O)OCCC(C)C CHEBI:87422 [0,2,0,0,0,0|1,0,0]=3 101 B10R0.19 CCOC(=O)[C@H](CCSC)N CHEBI:131435 [0,2,0,0,0,0|0,0,0]=2 102 B10R0.91 CCCCC(=O)[Se]CCCC CHEBI:87297 [0,2,0,0,0,0|0,1,0]=3 103 B10R0.91 CCCCCC(=O)NCCO CHEBI:85303 [0,2,0,0,0,0|1,0,0]=3 104 B10R0.91 CCCCCC(=O)OCCC CHEBI:87365 [0,2,0,0,0,0|0,0,0]=2 105 B10R0.108 CCCC(=O)OCC(CO)O CHEBI:76503 [0,2,0,0,0,0|2,0,0]=4 106 B8R1.2 CCN1CCCCC1 CHEBI:39017 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.49 C1CCCC#CCC1 CHEBI:37815 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.49 C1CCCNCCC1 CHEBI:38792 [1,0,0,1,0,0|1,0,1]=4 109 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [1,0,0,1,0,0|1,0,0]=3 110 B8R1.1 C1CC(=O)CC1C#N CHEBI:71188 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,1,0,0|1,0,0]=3 112 B8R1.3 C1CC(=O)CCC1=O CHEBI:28286 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.18 CC1CC(=O)OC1=O CHEBI:87587 [1,0,0,1,0,0|1,0,1]=4 115 B10R1.192 C[C@@H]1COC(=O)[C@H]1[C@@H](C)O CHEBI:66043 [0,1,0,1,0,0|2,0,0]=4 116 B10R1.10 CCCC1CCOC(S1)C CHEBI:87335 [0,1,0,1,0,0|1,0,1]=4 117 B10R2.320 C1CN2[C@@H](CC2=O)SC1 CHEBI:35993 [0,0,0,2,0,0|2,0,0]=4