0 B8R0.7 C(CC=O)CNC(=N)N CHEBI:16671 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.7 C(CC=O)CNC(=[NH2+])N CHEBI:57854 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.7 C(CCC(=O)[O-])CC=O CHEBI:18322 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.7 CC(=O)NCCCC=O CHEBI:7386 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.7 CC(=O)OCCCC=C CHEBI:87515 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.7 CC(COCCOC)N CHEBI:63044 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [0,0,0,0,0,0|2,0,2]=4 11 B8R0.7 CCCCCCC(C)O CHEBI:37869 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [0,0,0,0,0,0|2,0,1]=3 13 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.1 C(CCCN)CCN CHEBI:39618 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.1 C(CCCO)CCO CHEBI:43078 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.1 C(CCN)CCNO CHEBI:50440 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.1 CCCCCCC=C CHEBI:46708 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.1 CCCCCCCC CHEBI:17590 [1,0,0,0,0,0|1,0,1]=3 19 B7R0.1 CCCCCON=O CHEBI:55344 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.1 CCCCOCCO CHEBI:63921 [1,0,0,0,0,0|1,0,2]=4 21 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [1,0,0,0,0,0|0,0,2]=3 22 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [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|2,0,1]=4 25 B7R0.4 CC(C)CCOC=O CHEBI:31726 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.4 CC(C)CCON=O CHEBI:2691 [1,0,0,0,0,0|2,0,0]=3 27 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|1,0,2]=4 28 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,0,0,0,0,0|1,0,1]=3 29 B9R0.1 CC(C)CCCC(C)CO CHEBI:83104 [0,1,0,0,0,0|0,0,2]=3 30 B9R0.1 C[C@@H](CCCC(C)C)CO CHEBI:83008 [0,1,0,0,0,0|0,0,2]=3 31 B9R0.1 C[C@H](CCCC(C)C)CO CHEBI:83009 [0,1,0,0,0,0|0,0,2]=3 32 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [0,1,0,0,0,0|2,0,1]=4 33 B9R0.46 CCCCCCC(CO)O CHEBI:34056 [0,1,0,0,0,0|2,0,1]=4 34 B9R0.46 CCCCCC[C@@H](CO)O CHEBI:37873 [0,1,0,0,0,0|2,0,1]=4 35 B9R0.46 CCCCCC[C@H](CO)O CHEBI:37874 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.46 CC[C@H](C)CCCCCO CHEBI:83010 [0,1,0,0,0,0|0,0,2]=3 37 B9R0.47 C(CC=O)CC(C(=O)O)N CHEBI:17027 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.47 C(CC=O)CC(C(=O)[O-])[NH3+] CHEBI:57988 [0,1,0,0,0,0|2,0,1]=4 39 B9R0.47 C(CC=O)C[C@@H](C(=O)O)N CHEBI:17917 [0,1,0,0,0,0|2,0,1]=4 40 B9R0.47 C(CC=O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58321 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.55 C(CCC(=O)O)CC(=O)N CHEBI:59042 [0,1,0,0,0,0|2,0,1]=4 42 B9R0.55 C(CCC(=O)O)CC(=O)O CHEBI:30832 [0,1,0,0,0,0|2,0,1]=4 43 B9R0.55 C(CCC(=O)[O-])CC(=O)O CHEBI:30833 [0,1,0,0,0,0|2,0,1]=4 44 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] CHEBI:17128 [0,1,0,0,0,0|2,0,1]=4 45 B9R0.55 CC(=O)NCCCC(=O)O CHEBI:17645 [0,1,0,0,0,0|2,0,1]=4 46 B9R0.55 CC(=O)NCCCC(=O)[O-] CHEBI:11951 [0,1,0,0,0,0|2,0,1]=4 47 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [0,1,0,0,0,0|1,0,0]=2 48 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [0,1,0,0,0,0|1,0,0]=2 49 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [0,1,0,0,0,0|1,0,0]=2 50 B9R0.55 C[C@H](CC\C=C\C(=O)O)O CHEBI:78831 [0,1,0,0,0,0|1,0,2]=4 51 B9R1.6 CN(C)C1CCCCC1 CHEBI:59022 [0,0,0,1,0,0|2,0,1]=4 52 B9R1.16 C=CCCCC1CC1=C CHEBI:131418 [0,0,0,1,0,0|1,0,2]=4 53 B9R1.48 C1CCC(=O)OC(C1)O CHEBI:17075 [0,0,0,1,0,0|2,0,0]=3 54 B6R0.6 C(CC=O)CC=O CHEBI:64276 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.6 C(CCN)CCN CHEBI:18127 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.6 C(CCN)CCN CHEBI:64701 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|0,0,0]=2 59 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|0,0,1]=3 60 B6R0.6 CCCCCCN CHEBI:5712 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.6 CCCCCCO CHEBI:87393 [2,0,0,0,0,0|0,0,1]=3 62 B6R0.6 CCCCN=C=O CHEBI:136519 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.6 CCCCNC=O CHEBI:84287 [2,0,0,0,0,0|1,0,0]=3 64 B6R0.6 CCC\C=C/C=O CHEBI:18554 [2,0,0,0,0,0|0,0,2]=4 65 B6R0.6 CCC\C=C\C=O CHEBI:19591 [2,0,0,0,0,0|0,0,2]=4 66 B6R0.6 CCC\C=C\C=O CHEBI:28913 [2,0,0,0,0,0|0,0,2]=4 67 B6R0.6 CCOCCCO CHEBI:87489 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.6 CC\C=C/CC=O CHEBI:23292 [2,0,0,0,0,0|0,0,2]=4 69 B6R0.6 CC\C=C\CC=O CHEBI:20030 [2,0,0,0,0,0|0,0,2]=4 70 B6R0.6 CNCCCCN CHEBI:17166 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [2,0,0,0,0,0|2,0,0]=4 72 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.4 CC(C)CCC=O CHEBI:17998 [2,0,0,0,0,0|0,0,0]=2 74 B6R0.4 CC(C)CCCO CHEBI:63910 [2,0,0,0,0,0|0,0,1]=3 75 B6R0.4 CC(C)CON=O CHEBI:46643 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.4 CC(C)NCCN CHEBI:84288 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.4 C[S+](C)CCC=O CHEBI:74027 [2,0,0,0,0,0|1,0,0]=3 79 B8R0.1 CCOC(=O)CCC=O CHEBI:87282 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.4 CCCCCCCC=C CHEBI:77443 [1,1,0,0,0,0|1,0,0]=3 81 B8R0.4 CCCCCCCC=O CHEBI:17935 [1,1,0,0,0,0|0,0,0]=2 82 B8R0.4 CCCCCCCCC CHEBI:32892 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.4 CCCCCCCCN CHEBI:7728 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.4 CCCCCCCCO CHEBI:16188 [1,1,0,0,0,0|0,0,2]=4 85 B8R0.4 CCCCCCN=C=O CHEBI:59058 [1,1,0,0,0,0|0,0,1]=3 86 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [1,1,0,0,0,0|0,0,1]=3 87 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [1,1,0,0,0,0|0,0,1]=3 88 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.4 CSCCCC\C=N\O CHEBI:50700 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.6 CCCCCC(C=C)O CHEBI:34118 [1,1,0,0,0,0|1,0,0]=3 91 B8R0.6 CCCCCC(CC)O CHEBI:80945 [1,1,0,0,0,0|1,0,1]=4 92 B8R0.6 CCCCC[C@@H](C=C)O CHEBI:46735 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.6 CCCCC[C@H](C=C)O CHEBI:39932 [1,1,0,0,0,0|1,0,0]=3 94 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [1,1,0,0,0,0|1,0,0]=3 95 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [1,1,0,0,0,0|1,0,0]=3 96 B8R0.21 C[N+](C)(C)CCCC=O CHEBI:18020 [1,1,0,0,0,0|1,0,0]=3 97 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [1,1,0,0,0,0|0,0,2]=4 98 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [1,1,0,0,0,0|1,0,0]=3 101 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [1,1,0,0,0,0|1,0,0]=3 102 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [1,1,0,0,0,0|1,0,0]=3 103 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [1,1,0,0,0,0|1,0,0]=3 104 B10R0.3 CC(CCC=C(C)C)CC=O CHEBI:47856 [0,2,0,0,0,0|0,0,1]=3 105 B10R0.3 C[C@@H](CCC=C(C)C)CC=O CHEBI:368 [0,2,0,0,0,0|0,0,1]=3 106 B10R0.3 C[C@H](CCC=C(C)C)CC=O CHEBI:299 [0,2,0,0,0,0|0,0,1]=3 107 B10R0.60 CC(C)(CCCC(=C)C=C)O CHEBI:87529 [0,2,0,0,0,0|1,0,1]=4 108 B10R0.60 CC(CCCC(C)(C)O)C=C CHEBI:87528 [0,2,0,0,0,0|1,0,0]=3 109 B10R0.65 CCC(C)(CCCC(C)C)O CHEBI:84242 [0,2,0,0,0,0|1,0,1]=4 110 B10R0.55 COC(=O)CCCCC(=O)O CHEBI:70855 [0,2,0,0,0,0|1,0,1]=4 111 B10R0.97 CC(=O)NCCCCC(=O)O CHEBI:2024 [0,2,0,0,0,0|1,0,1]=4 112 B10R0.97 CC(=O)NCCCCC(=O)[O-] CHEBI:79193 [0,2,0,0,0,0|1,0,1]=4 113 B10R0.97 CC(C)CCCCCC(=O)O CHEBI:37108 [0,2,0,0,0,0|0,0,0]=2 114 B10R0.97 C[C@H](CCCCCC(=O)O)O CHEBI:78949 [0,2,0,0,0,0|1,0,0]=3 115 B10R0.97 C[C@H](CCC\C=C\C(=O)O)O CHEBI:78850 [0,2,0,0,0,0|1,0,1]=4 116 B10R0.96 CC(C)CC(=O)NCC(=O)O CHEBI:70984 [0,2,0,0,0,0|1,0,1]=4 117 B10R0.96 CC(C)CC(=O)NCC(=O)[O-] CHEBI:133611 [0,2,0,0,0,0|1,0,1]=4 118 B8R1.2 C#[N+]C1CCCCC1 CHEBI:58334 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.2 C1CCN(CC1)N=O CHEBI:76324 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.2 CNC1CCCCC1 CHEBI:59018 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.2 [C-]#[N+]C1CCCCC1 CHEBI:17966 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.5 C1CC(C(=O)NC1)N CHEBI:76341 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.5 C1CCC(=O)C(=O)C1 CHEBI:41674 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [1,0,0,1,0,0|1,0,0]=3 125 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [1,0,0,1,0,0|1,0,0]=3 126 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [1,0,0,1,0,0|1,0,0]=3 127 B8R1.49 C1CCCC#CCC1 CHEBI:37815 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.49 C1CCCNCCC1 CHEBI:38792 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [1,0,0,1,0,0|1,0,1]=4 131 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|1,0,0]=3 132 B8R1.7 CC(C)C1OCCO1 CHEBI:87317 [1,0,0,1,0,0|1,0,1]=4 133 B8R1.7 CC(C1CCCC1)O CHEBI:131340 [1,0,0,1,0,0|1,0,1]=4 134 B8R1.19 CC1=CCCC1(C)C CHEBI:49154 [1,0,0,1,0,0|1,0,1]=4 135 B8R1.43 CC(C)N1CC1C=O CHEBI:51360 [1,0,0,1,0,0|1,0,0]=3 136 B8R1.72 C[N+]1(CCCCC1)C CHEBI:81772 [1,0,0,1,0,0|1,0,1]=4 137 B8R1.72 C[N+]1(CCCCC1)C CHEBI:90548 [1,0,0,1,0,0|1,0,1]=4 138 B10R1.13 CC(C)C1CCC(=C)C=C1 CHEBI:48741 [0,1,0,1,0,0|1,0,1]=4 139 B10R1.13 CC(C)[C@@H]1CCC(=C)C=C1 CHEBI:53 [0,1,0,1,0,0|1,0,1]=4 140 B10R1.13 CC(C)[C@H]1CCC(=C)C=C1 CHEBI:129 [0,1,0,1,0,0|1,0,1]=4 141 B10R1.13 CC1=CCC(CC1)C(C)C CHEBI:134312 [0,1,0,1,0,0|1,0,1]=4 142 B10R1.13 CC1=CC[C@H](CC1)C(C)C CHEBI:134313 [0,1,0,1,0,0|1,0,1]=4 143 B10R1.13 CC1CCC(CC1)C(C)C CHEBI:25826 [0,1,0,1,0,0|1,0,1]=4 144 B10R1.13 C[C@@H]1CC[C@H](C=C1)C(C)C CHEBI:59157 [0,1,0,1,0,0|1,0,0]=3 145 B10R1.10 C\C=C\[C@H]1CCC[C@H](N1)C CHEBI:8217 [0,1,0,1,0,0|2,0,0]=4 146 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]=4 147 B10R1.128 C[N+]1(CCC[C@H]1C(=O)O)C CHEBI:44813 [0,1,0,1,0,0|1,0,0]=3 148 B10R1.128 C[N+]1(CCC[C@H]1C(=O)[O-])C CHEBI:35280 [0,1,0,1,0,0|1,0,0]=3