0 B10R0.71 C(CCN)CCNCCCN CHEBI:64860 [0,0,0,0,0,0|3,0,1]=4 1 B10R0.71 C(CCNCCCCN)CN CHEBI:16554 [0,0,0,0,0,0|3,0,1]=4 2 B10R0.71 C(CC[NH2+]CCCC[NH3+])C[NH3+] CHEBI:57811 [0,0,0,0,0,0|3,0,1]=4 3 B10R0.71 C(CC[NH3+])CC[NH2+]CCC[NH3+] CHEBI:64858 [0,0,0,0,0,0|3,0,1]=4 4 B10R0.71 CCCCCCCCCC#C CHEBI:87545 [0,0,0,0,0,0|1,0,1]=2 5 B10R0.71 CCCCCCCCCC=C CHEBI:77444 [0,0,0,0,0,0|1,0,0]=1 6 B10R0.71 CCCCCCCCCC=O CHEBI:31457 [0,0,0,0,0,0|0,0,0]=0 7 B10R0.71 CCCCCCCCCCC CHEBI:46342 [0,0,0,0,0,0|1,0,1]=2 8 B10R0.71 CCCCCCCCCCO CHEBI:28903 [0,0,0,0,0,0|0,0,2]=2 9 B10R0.71 CCCCCCCCOC=O CHEBI:87496 [0,0,0,0,0,0|1,0,0]=1 10 B10R0.71 CCCCCCC\C=C\C=O CHEBI:133455 [0,0,0,0,0,0|0,0,2]=2 11 B10R0.71 CCCCCCC\C=C\C=O CHEBI:61727 [0,0,0,0,0,0|0,0,2]=2 12 B10R0.71 CSCCCCCCCCN CHEBI:91159 [0,0,0,0,0,0|2,0,1]=3 13 B10R0.71 CSCCCCCC\C=N\O CHEBI:50702 [0,0,0,0,0,0|2,0,2]=4 14 B9R0.45 C(CC=O)CNCCCN CHEBI:51824 [1,0,0,0,0,0|2,0,0]=3 15 B9R0.45 C(CC=O)C[NH2+]CCC[NH3+] CHEBI:58869 [1,0,0,0,0,0|2,0,0]=3 16 B9R0.45 C(CCCCN)CCCN CHEBI:73112 [1,0,0,0,0,0|2,0,0]=3 17 B9R0.45 C(CCCCO)CCCO CHEBI:44630 [1,0,0,0,0,0|1,0,1]=3 18 B9R0.45 C(CCNCCCN)CN CHEBI:16610 [1,0,0,0,0,0|3,0,0]=4 19 B9R0.45 C(CC[NH2+]CCC[NH3+])C[NH3+] CHEBI:57834 [1,0,0,0,0,0|3,0,0]=4 20 B9R0.45 CCCCCCCCC#C CHEBI:87322 [1,0,0,0,0,0|0,0,2]=3 21 B9R0.45 CCCCCCCCC=C CHEBI:87315 [1,0,0,0,0,0|0,0,1]=2 22 B9R0.45 CCCCCCCCC=O CHEBI:84268 [1,0,0,0,0,0|0,0,0]=1 23 B9R0.45 CCCCCCCCCC CHEBI:41808 [1,0,0,0,0,0|0,0,1]=2 24 B9R0.45 CCCCCCCCCO CHEBI:35986 [1,0,0,0,0,0|0,0,1]=2 25 B9R0.45 CCCCCCCCOO CHEBI:25644 [1,0,0,0,0,0|1,0,1]=3 26 B9R0.45 CCCCCC\C=C\C=O CHEBI:61726 [1,0,0,0,0,0|0,0,2]=3 27 B11R0.3 C=CCCCCCCCCCO CHEBI:131344 [0,1,0,0,0,0|1,0,0]=2 28 B11R0.3 CCCCCCCCCCC=O CHEBI:46202 [0,1,0,0,0,0|0,0,0]=1 29 B11R0.3 CCCCCCCCCCCC CHEBI:28817 [0,1,0,0,0,0|1,0,1]=3 30 B11R0.3 CCCCCCCCCCCO CHEBI:87499 [0,1,0,0,0,0|0,0,2]=3 31 B11R0.3 CCCCCCCC\C=C\C=O CHEBI:132843 [0,1,0,0,0,0|0,0,1]=2 32 B11R0.3 CSCCCCCCC\C=N\O CHEBI:50703 [0,1,0,0,0,0|1,0,1]=3 33 B11R0.4 CCCC(C)CCCCCC=C CHEBI:132846 [0,1,0,0,0,0|1,0,0]=2 34 B11R0.4 CCCCCCCC(C)CCC CHEBI:84250 [0,1,0,0,0,0|1,0,1]=3 35 B11R0.40 CCCCCCCCC(=O)OC CHEBI:44499 [0,1,0,0,0,0|2,0,1]=4 36 B11R0.148 C(CCCC=O)CCCC(=O)O CHEBI:78700 [0,1,0,0,0,0|1,0,1]=3 37 B11R0.148 C(CCCC=O)CCCC(=O)[O-] CHEBI:77812 [0,1,0,0,0,0|1,0,1]=3 38 B11R0.148 C(CCCCN)CCCC(=O)O CHEBI:73740 [0,1,0,0,0,0|1,0,0]=2 39 B11R0.148 C(CCCCO)CCCC(=O)O CHEBI:79121 [0,1,0,0,0,0|1,0,0]=2 40 B11R0.148 C(CCCN)CCCN=C(N)N CHEBI:133366 [0,1,0,0,0,0|3,0,0]=4 41 B11R0.148 C(CCCO)CC\C=C\C(=O)O CHEBI:79115 [0,1,0,0,0,0|1,0,2]=4 42 B11R0.148 C=CCCCCCCCC(=O)O CHEBI:32381 [0,1,0,0,0,0|0,0,2]=3 43 B11R0.148 C=CCCCCCCCC(=O)[O-] CHEBI:33163 [0,1,0,0,0,0|0,0,2]=3 44 B11R0.148 CC(C)CCCCCCCC=O CHEBI:87150 [0,1,0,0,0,0|0,0,0]=1 45 B11R0.148 CC(C)CCCCCCCCO CHEBI:87138 [0,1,0,0,0,0|0,0,2]=3 46 B11R0.148 CCCCCCCCCC(=O)C CHEBI:17700 [0,1,0,0,0,0|0,0,0]=1 47 B11R0.148 CCCCCCCCCC(=O)N CHEBI:38833 [0,1,0,0,0,0|0,0,0]=1 48 B11R0.148 CCCCCCCCCC(=O)O CHEBI:30813 [0,1,0,0,0,0|0,0,0]=1 49 B11R0.148 CCCCCCCCCC(=O)[O-] CHEBI:27689 [0,1,0,0,0,0|0,0,0]=1 50 B11R0.148 CCCCCCCCCC(C)O CHEBI:77930 [0,1,0,0,0,0|0,0,2]=3 51 B11R0.148 CCCCCCCCOC(=O)C CHEBI:87495 [0,1,0,0,0,0|1,0,0]=2 52 B11R0.148 CCCCCCCCSC(=O)C CHEBI:87547 [0,1,0,0,0,0|1,0,0]=2 53 B11R0.148 CCCCCCC\C=C/C(=O)O CHEBI:50466 [0,1,0,0,0,0|0,0,2]=3 54 B11R0.148 CCCCCCC\C=C\C(=O)O CHEBI:50465 [0,1,0,0,0,0|0,0,2]=3 55 B11R0.148 CCCCCCC\C=C\C(=O)O CHEBI:50467 [0,1,0,0,0,0|0,0,2]=3 56 B11R0.148 CCCCCC\C=C\CC(=O)O CHEBI:37809 [0,1,0,0,0,0|0,0,2]=3 57 B11R0.148 CCCCCC\C=C\CC(=O)O CHEBI:61200 [0,1,0,0,0,0|0,0,2]=3 58 B11R0.148 CCCCCOCCOC(=O)C CHEBI:87270 [0,1,0,0,0,0|2,0,0]=3 59 B11R0.148 CCCCC\C=C/CCC(=O)O CHEBI:32380 [0,1,0,0,0,0|0,0,2]=3 60 B11R0.148 CCCCC\C=C/CCC(=O)[O-] CHEBI:33161 [0,1,0,0,0,0|0,0,2]=3 61 B11R0.148 CS(=O)CCCCCCCC#N CHEBI:91154 [0,1,0,0,0,0|2,0,1]=4 62 B11R0.148 CS(=O)CCCCCCCCN CHEBI:91158 [0,1,0,0,0,0|2,0,0]=3 63 B11R1.41 CCCC1CCCCC1CC CHEBI:84221 [0,0,0,1,0,0|1,0,1]=3 64 B11R1.92 C1CCCCC#CCCCC1 CHEBI:37818 [0,0,0,1,0,0|1,0,1]=3 65 B8R0.4 CCCCCCCC=C CHEBI:77443 [2,0,0,0,0,0|0,0,1]=3 66 B8R0.4 CCCCCCCC=O CHEBI:17935 [2,0,0,0,0,0|0,0,0]=2 67 B8R0.4 CCCCCCCCC CHEBI:32892 [2,0,0,0,0,0|0,0,0]=2 68 B8R0.4 CCCCCCCCN CHEBI:7728 [2,0,0,0,0,0|1,0,0]=3 69 B8R0.4 CCCCCCCCO CHEBI:16188 [2,0,0,0,0,0|0,0,1]=3 70 B8R0.4 CCCCCCN=C=O CHEBI:59058 [2,0,0,0,0,0|1,0,1]=4 71 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [2,0,0,0,0,0|0,0,2]=4 72 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [2,0,0,0,0,0|0,0,2]=4 73 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [2,0,0,0,0,0|1,0,0]=3 74 B10R0.4 C(CCCC(=O)O)CCCO CHEBI:79162 [1,1,0,0,0,0|1,0,0]=3 75 B10R0.4 CCCCCCCCC(=O)C CHEBI:77929 [1,1,0,0,0,0|0,0,0]=2 76 B10R0.4 CCCCCCCCC(=O)O CHEBI:29019 [1,1,0,0,0,0|0,0,0]=2 77 B10R0.4 CCCCCCCCC(=O)[O-] CHEBI:32361 [1,1,0,0,0,0|0,0,0]=2 78 B10R0.4 CS(=O)CCCCCCCN CHEBI:91155 [1,1,0,0,0,0|2,0,0]=4 79 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [1,1,0,0,0,0|0,0,2]=4 80 B10R0.91 CCCCCC(C)CCC=C CHEBI:84252 [1,1,0,0,0,0|0,0,1]=3 81 B10R0.91 CCCCCC(\C=C\C=O)O CHEBI:32585 [1,1,0,0,0,0|0,0,2]=4 82 B10R0.91 CCCCCC(\C=C\C=O)O CHEBI:58968 [1,1,0,0,0,0|0,0,2]=4 83 B10R0.91 CCCCC[C@@H](\C=C\C=O)O CHEBI:58967 [1,1,0,0,0,0|0,0,2]=4 84 B10R0.91 CCCCC[C@H](\C=C\C=O)O CHEBI:43219 [1,1,0,0,0,0|0,0,2]=4 85 B12R0.5 C(CCCCCO)CCCCCO CHEBI:131330 [0,2,0,0,0,0|0,0,2]=4 86 B12R0.5 CC#CCCCCCCCCCO CHEBI:87329 [0,2,0,0,0,0|0,0,2]=4 87 B12R0.5 CCCCCCCCCCCC=O CHEBI:27836 [0,2,0,0,0,0|0,0,0]=2 88 B12R0.5 CCCCCCCCCCCCC CHEBI:35998 [0,2,0,0,0,0|1,0,1]=4 89 B12R0.5 CCCCCCCCCCCCO CHEBI:28878 [0,2,0,0,0,0|0,0,2]=4 90 B12R0.5 CCCCCCCCCC\C=C\C CHEBI:87590 [0,2,0,0,0,0|1,0,0]=3 91 B12R0.5 CCCCCCCCC\C=C\C=O CHEBI:133741 [0,2,0,0,0,0|0,0,0]=2 92 B12R0.5 CSCCCCCCCC\C=N\O CHEBI:50704 [0,2,0,0,0,0|0,0,1]=3 93 B12R0.234 C(CCCCC(=O)O)CCCC=O CHEBI:17130 [0,2,0,0,0,0|0,0,1]=3 94 B12R0.234 C(CCCCC(=O)O)CCCCO CHEBI:17409 [0,2,0,0,0,0|0,0,0]=2 95 B12R0.234 C(CCCCC(=O)[O-])CCCC=O CHEBI:58022 [0,2,0,0,0,0|0,0,1]=3 96 B12R0.234 C(CCCCC(=O)[O-])CCCCO CHEBI:11305 [0,2,0,0,0,0|0,0,0]=2 97 B12R0.234 C(CCC\C=C\C(=O)O)CCCO CHEBI:78668 [0,2,0,0,0,0|0,0,2]=4 98 B12R0.234 C=CCCCCCCCCC(=O)O CHEBI:35045 [0,2,0,0,0,0|0,0,1]=3 99 B12R0.234 C=CCCCCCCCCC(=O)[O-] CHEBI:83041 [0,2,0,0,0,0|0,0,1]=3 100 B12R0.234 CC(=O)NCCCCNCCCN CHEBI:27911 [0,2,0,0,0,0|2,0,0]=4 101 B12R0.234 CC(=O)NCCCC[NH2+]CCC[NH3+] CHEBI:58535 [0,2,0,0,0,0|2,0,0]=4 102 B12R0.234 CC(=O)NCCCNCCCC=O CHEBI:51051 [0,2,0,0,0,0|1,0,1]=4 103 B12R0.234 CC(=O)NCCCNCCCCN CHEBI:17927 [0,2,0,0,0,0|2,0,0]=4 104 B12R0.234 CC(=O)NCCC[NH2+]CCCC=O CHEBI:58858 [0,2,0,0,0,0|1,0,1]=4 105 B12R0.234 CC(=O)NCCC[NH2+]CCCC[NH3+] CHEBI:58324 [0,2,0,0,0,0|2,0,0]=4 106 B12R0.234 CCCCCCCCCCC(=O)O CHEBI:32368 [0,2,0,0,0,0|0,0,0]=2 107 B12R0.234 CCCCCCCCCCC(=O)[O-] CHEBI:32369 [0,2,0,0,0,0|0,0,0]=2 108 B12R0.234 CCCCCCCCCOC(=O)C CHEBI:87511 [0,2,0,0,0,0|0,0,0]=2 109 B12R0.234 CCCCCCCC\C=C/C(=O)O CHEBI:39451 [0,2,0,0,0,0|0,0,1]=3 110 B12R0.234 CCCCCCCC\C=C\C(=O)O CHEBI:39449 [0,2,0,0,0,0|0,0,1]=3 111 B12R0.234 CCCCCCCC\C=C\C(=O)O CHEBI:39450 [0,2,0,0,0,0|0,0,1]=3 112 B12R0.234 CS(=O)CCCCCCCCC#N CHEBI:91153 [0,2,0,0,0,0|1,0,1]=4 113 B12R0.234 C\C=C/CCCCCCCC(=O)O CHEBI:39454 [0,2,0,0,0,0|0,0,1]=3 114 B12R0.234 C\C=C\CCCCCCCC(=O)O CHEBI:39452 [0,2,0,0,0,0|0,0,1]=3 115 B12R0.234 C\C=C\CCCCCCCC(=O)O CHEBI:39453 [0,2,0,0,0,0|0,0,1]=3 116 B12R0.248 CC(CCCCCCCC=C)C=O CHEBI:131339 [0,2,0,0,0,0|0,0,1]=3 117 B12R0.248 CCCCCCCCCC(=O)NO CHEBI:32350 [0,2,0,0,0,0|0,0,0]=2 118 B12R0.248 CCCCCCCCCC(=O)OC CHEBI:87658 [0,2,0,0,0,0|0,0,0]=2 119 B12R0.248 CCCCCCCCCC(C)CI CHEBI:84222 [0,2,0,0,0,0|1,0,1]=4 120 B12R0.248 [*]SC(=O)CCCCCCCCC CHEBI:4349 [0,2,0,0,0,0|0,0,0]=2 121 B12R0.4 C(CCCO)CC[C@H](CC(=O)O)O CHEBI:79257 [0,2,0,0,0,0|1,0,0]=3 122 B12R0.4 CCCCCCCC(=O)CC(=O)O CHEBI:37157 [0,2,0,0,0,0|0,0,1]=3 123 B12R0.4 CCCCCCCC(=O)CC(=O)[O-] CHEBI:75923 [0,2,0,0,0,0|0,0,1]=3 124 B12R0.4 CCCCCCCC(CC(=O)O)O CHEBI:132983 [0,2,0,0,0,0|0,0,0]=2 125 B12R0.4 CCCCCCCC(CC(=O)[O-])O CHEBI:132979 [0,2,0,0,0,0|0,0,0]=2 126 B12R0.4 CCCCCCC[C@@H](CC(=O)O)O CHEBI:37371 [0,2,0,0,0,0|0,0,0]=2 127 B12R0.239 CCCCCC(C)CC(C)CCC CHEBI:84285 [0,2,0,0,0,0|1,0,1]=4 128 B12R0.276 CCCC(C)CCCCC(C)CC CHEBI:84243 [0,2,0,0,0,0|1,0,1]=4 129 B12R0.277 CCCC(CCCCOC(=O)C)Cl CHEBI:87266 [0,2,0,0,0,0|1,0,0]=3 130 B12R0.251 C(CC[NH2+]CC[C@@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:65072 [0,2,0,0,0,0|2,0,0]=4 131 B12R0.251 C(C[C@@H](C(=O)O)N)CNCCCN CHEBI:66868 [0,2,0,0,0,0|2,0,0]=4 132 B12R0.251 CCCCCCCCC(C(=O)O)Br CHEBI:72820 [0,2,0,0,0,0|0,0,0]=2 133 B12R0.251 CCCCCCCCC(C(=O)O)O CHEBI:133172 [0,2,0,0,0,0|0,0,0]=2 134 B12R0.251 CCCCCCCCC(C(=O)[O-])O CHEBI:133174 [0,2,0,0,0,0|0,0,0]=2 135 B12R0.251 CSCCCCCCC(C(=O)O)N CHEBI:50712 [0,2,0,0,0,0|1,0,0]=3 136 B12R0.251 CSCCCCCCC(C(=O)[O-])[NH3+] CHEBI:58834 [0,2,0,0,0,0|1,0,0]=3 137 B12R0.111 CCCCCCC(CCCC)CO CHEBI:84235 [0,2,0,0,0,0|1,0,1]=4 138 B12R0.255 CCCCCCC(=O)NCC(=O)O CHEBI:74433 [0,2,0,0,0,0|1,0,1]=4 139 B12R0.255 CCCCCCC(C)CCC(C)C CHEBI:77445 [0,2,0,0,0,0|1,0,1]=4 140 B12R0.119 CCCCCCCCNS(=O)(=O)O CHEBI:83089 [0,2,0,0,0,0|2,0,0]=4 141 B12R0.119 CCCCCCCCNS(=O)(=O)[O-] CHEBI:83000 [0,2,0,0,0,0|2,0,0]=4 142 B12R0.119 CCCCCCCCOS(=O)(=O)O CHEBI:83122 [0,2,0,0,0,0|2,0,0]=4 143 B12R0.119 CCCCCCCCOS(=O)(=O)[O-] CHEBI:83021 [0,2,0,0,0,0|2,0,0]=4 144 B12R0.268 C(CCCC(=O)O)CCCC(=O)O CHEBI:48131 [0,2,0,0,0,0|1,0,1]=4 145 B12R0.268 C(CCCC(=O)[O-])CCCC(=O)[O-] CHEBI:78208 [0,2,0,0,0,0|1,0,1]=4 146 B12R0.268 C[C@H](CCCCCCCC(=O)O)O CHEBI:78951 [0,2,0,0,0,0|0,0,0]=2 147 B12R0.268 C[C@H](CCCCC\C=C\C(=O)O)O CHEBI:78853 [0,2,0,0,0,0|0,0,2]=4 148 B10R1.4 CCC[C@H]1CCCCN1C CHEBI:32 [1,0,0,1,0,0|1,0,1]=4 149 B10R1.185 C1CCCCC#CCCC1 CHEBI:37817 [1,0,0,1,0,0|0,0,2]=4 150 B12R1.267 C1CCN(C(=O)C1)CCCCBr CHEBI:88062 [0,1,0,1,0,0|1,0,0]=3 151 B12R1.550 C1CCCCCC#CCCCC1 CHEBI:37819 [0,1,0,1,0,0|1,0,1]=4 152 B12R1.28 CCCCCC1CCCC(=O)O1 CHEBI:87327 [0,1,0,1,0,0|0,0,0]=2 153 B12R1.255 C1CSSC1CCCCC(=O)N CHEBI:17460 [0,1,0,1,0,0|2,0,0]=4 154 B12R1.255 C1CSSC1CCCCC(=O)O CHEBI:16494 [0,1,0,1,0,0|2,0,0]=4 155 B12R1.255 C1CSSC1CCCCC(=O)[O-] CHEBI:30313 [0,1,0,1,0,0|2,0,0]=4 156 B12R1.255 C1CSS[C@@H]1CCCCC(=O)N CHEBI:83094 [0,1,0,1,0,0|2,0,0]=4 157 B12R1.255 C1CSS[C@@H]1CCCCC(=O)O CHEBI:30314 [0,1,0,1,0,0|2,0,0]=4 158 B12R1.255 C1CSS[C@@H]1CCCCC(=O)[O-] CHEBI:83088 [0,1,0,1,0,0|2,0,0]=4 159 B12R1.255 C1CSS[C@H]1CCCCC(=O)O CHEBI:43796 [0,1,0,1,0,0|2,0,0]=4 160 B12R2.1081 CC1CCCC2N1CCCC2 CHEBI:46752 [0,0,0,2,0,0|1,0,1]=4