0 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [0,0,0,0,0,0|1,0,0]=1 1 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,0,0,0,0,0|0,0,0]=0 2 B10R0.74 CCCCCCOC(=O)CC CHEBI:87549 [0,0,0,0,0,0|2,0,0]=2 3 B10R0.74 CCC\C=C\COC(=O)CC CHEBI:87682 [0,0,0,0,0,0|2,0,2]=4 4 B10R0.74 CC\C=C/CCOC(=O)OC CHEBI:132845 [0,0,0,0,0,0|1,0,2]=3 5 B10R0.74 [*]SC(=O)CCCCCCC CHEBI:7725 [0,0,0,0,0,0|1,1,0]=2 6 B9R0.2 C(CCCO)CCC(=O)O CHEBI:79112 [1,0,0,0,0,0|1,0,0]=2 7 B9R0.2 C(CCO)C\C=C\C(=O)O CHEBI:79161 [1,0,0,0,0,0|1,0,2]=4 8 B9R0.2 CCCCCC#CC(=O)O CHEBI:60295 [1,0,0,0,0,0|0,0,2]=3 9 B9R0.2 CCCCCCCC(=O)C CHEBI:77927 [1,0,0,0,0,0|0,0,0]=1 10 B9R0.2 CCCCCCCC(=O)O CHEBI:28837 [1,0,0,0,0,0|0,0,0]=1 11 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:132100 [1,0,0,0,0,0|0,0,1]=2 12 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:25646 [1,0,0,0,0,0|0,0,1]=2 13 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [1,0,0,0,0,0|0,0,2]=3 14 B9R0.2 CCCCCCOC(=O)C CHEBI:87510 [1,0,0,0,0,0|1,0,0]=2 15 B9R0.2 CCCCCSCC(=O)O CHEBI:65241 [1,0,0,0,0,0|1,0,0]=2 16 B9R0.2 CCCCC\C=C\C(=O)C CHEBI:133457 [1,0,0,0,0,0|0,0,2]=3 17 B9R0.2 CCCCC\C=C\C(=O)O CHEBI:86544 [1,0,0,0,0,0|0,0,2]=3 18 B9R0.2 CCOCCCOC(=O)C CHEBI:87294 [1,0,0,0,0,0|2,0,0]=3 19 B9R0.2 CCOCCOCC(=O)O CHEBI:131424 [1,0,0,0,0,0|2,0,0]=3 20 B9R0.2 CC\C=C/CCOC(=O)C CHEBI:61316 [1,0,0,0,0,0|1,0,2]=4 21 B9R0.2 COCCOCCC(=O)O CHEBI:67254 [1,0,0,0,0,0|2,0,0]=3 22 B9R0.45 CCCCCCCCC#C CHEBI:87322 [1,0,0,0,0,0|1,0,2]=4 23 B9R0.45 CCCCCCCCC=C CHEBI:87315 [1,0,0,0,0,0|1,0,2]=4 24 B9R0.45 CCCCCCCCC=O CHEBI:84268 [1,0,0,0,0,0|2,0,1]=4 25 B9R0.45 CCCCCCCCCC CHEBI:41808 [1,0,0,0,0,0|1,0,1]=3 26 B9R0.45 CCCCCCCCCO CHEBI:35986 [1,0,0,0,0,0|2,0,1]=4 27 B9R0.45 CCCCCCCCOO CHEBI:25644 [1,0,0,0,0,0|1,0,1]=3 28 B9R0.45 CCCCCC\C=C\C=O CHEBI:61726 [1,0,0,0,0,0|2,0,1]=4 29 B9R0.45 CSCCCCC\C=N\O CHEBI:50701 [1,0,0,0,0,0|3,0,0]=4 30 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [1,0,0,0,0,0|2,0,0]=3 31 B11R0.4 CCCCCCCC(=O)OCC CHEBI:87426 [0,1,0,0,0,0|0,0,0]=1 32 B11R0.4 CCCCCCCC(C)CCC CHEBI:84250 [0,1,0,0,0,0|2,0,1]=4 33 B11R0.4 CCCCCCOC(=O)CCC CHEBI:87559 [0,1,0,0,0,0|2,0,0]=3 34 B11R0.4 CCCCC\C=C\C(=O)OCC CHEBI:87325 [0,1,0,0,0,0|0,0,2]=3 35 B11R0.4 CCC\C=C\CCC(=O)OCC CHEBI:87575 [0,1,0,0,0,0|0,0,2]=3 36 B11R0.40 CCCCCCC#CC(=O)OC CHEBI:51749 [0,1,0,0,0,0|0,0,1]=2 37 B11R0.40 CCCCCCCCC(=O)OC CHEBI:44499 [0,1,0,0,0,0|0,0,0]=1 38 B11R0.42 CCCCCCCC(=O)C(=O)O CHEBI:55523 [0,1,0,0,0,0|2,0,0]=3 39 B11R0.42 CCCCCCCC(=O)C(=O)[O-] CHEBI:55525 [0,1,0,0,0,0|2,0,0]=3 40 B11R1.59 COC(=O)N1CCCC1CO CHEBI:70831 [0,0,0,1,0,0|2,0,0]=3 41 B11R1.222 COC(=O)C1CNCCC1O CHEBI:70842 [0,0,0,1,0,0|2,0,0]=3 42 B8R0.4 CCCCCCCC=C CHEBI:77443 [2,0,0,0,0,0|0,0,1]=3 43 B8R0.4 CCCCCCCC=O CHEBI:17935 [2,0,0,0,0,0|0,0,0]=2 44 B8R0.4 CCCCCCCCC CHEBI:32892 [2,0,0,0,0,0|0,0,1]=3 45 B8R0.4 CCCCCCCCN CHEBI:7728 [2,0,0,0,0,0|1,0,1]=4 46 B8R0.4 CCCCCCCCO CHEBI:16188 [2,0,0,0,0,0|0,0,1]=3 47 B8R0.4 CCCCCCN=C=O CHEBI:59058 [2,0,0,0,0,0|1,0,1]=4 48 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [2,0,0,0,0,0|0,0,2]=4 49 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [2,0,0,0,0,0|0,0,2]=4 50 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [2,0,0,0,0,0|1,0,1]=4 51 B8R0.4 COCCOCCOC CHEBI:46784 [2,0,0,0,0,0|2,0,0]=4 52 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [2,0,0,0,0,0|1,0,1]=4 53 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [2,0,0,0,0,0|1,0,0]=3 54 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [2,0,0,0,0,0|1,0,0]=3 55 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [2,0,0,0,0,0|1,0,0]=3 56 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [2,0,0,0,0,0|1,0,0]=3 57 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [2,0,0,0,0,0|1,0,1]=4 58 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [2,0,0,0,0,0|1,0,1]=4 59 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [2,0,0,0,0,0|1,0,1]=4 60 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [2,0,0,0,0,0|1,0,1]=4 61 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [2,0,0,0,0,0|0,0,2]=4 62 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [2,0,0,0,0,0|0,0,2]=4 63 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [2,0,0,0,0,0|2,0,0]=4 64 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [2,0,0,0,0,0|2,0,0]=4 65 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [2,0,0,0,0,0|2,0,0]=4 66 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [2,0,0,0,0,0|0,0,0]=2 67 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [2,0,0,0,0,0|0,0,0]=2 68 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [2,0,0,0,0,0|0,0,1]=3 69 B8R0.7 CCCCCCC(C)O CHEBI:37869 [2,0,0,0,0,0|0,0,2]=4 70 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [2,0,0,0,0,0|0,0,2]=4 71 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [2,0,0,0,0,0|0,0,2]=4 72 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [2,0,0,0,0,0|1,0,0]=3 73 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [2,0,0,0,0,0|0,0,2]=4 74 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [2,0,0,0,0,0|0,0,2]=4 75 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [2,0,0,0,0,0|0,0,2]=4 76 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [2,0,0,0,0,0|1,0,0]=3 77 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [2,0,0,0,0,0|1,0,0]=3 78 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [2,0,0,0,0,0|0,0,0]=2 79 B10R0.3 CCCC(CCOC(=O)C)S CHEBI:77818 [1,1,0,0,0,0|1,0,0]=3 80 B10R0.4 C(CCCC(=O)O)CCCO CHEBI:79162 [1,1,0,0,0,0|0,0,0]=2 81 B10R0.4 CCCCCCCCC(=O)C CHEBI:77929 [1,1,0,0,0,0|0,0,0]=2 82 B10R0.4 CCCCCCCCC(=O)O CHEBI:29019 [1,1,0,0,0,0|0,0,0]=2 83 B10R0.4 CCCCCCCCC(=O)[O-] CHEBI:32361 [1,1,0,0,0,0|0,0,1]=3 84 B10R0.4 CS(=O)CCCCCCCN CHEBI:91155 [1,1,0,0,0,0|1,0,0]=3 85 B10R0.6 C(CCN)C[C@@H](CC(=O)O)N CHEBI:41030 [1,1,0,0,0,0|1,0,0]=3 86 B10R0.6 CCCCCC(=O)CC(=O)O CHEBI:44680 [1,1,0,0,0,0|0,0,1]=3 87 B10R0.6 CCCCCC(CC(=O)O)N CHEBI:73739 [1,1,0,0,0,0|0,0,0]=2 88 B10R0.6 CCCCCC(CC(=O)O)O CHEBI:37098 [1,1,0,0,0,0|0,0,0]=2 89 B10R0.6 CCCCCC(CC(=O)[O-])O CHEBI:133511 [1,1,0,0,0,0|0,0,1]=3 90 B10R0.6 CCCCC[C@@H](CC(=O)O)O CHEBI:37100 [1,1,0,0,0,0|0,0,0]=2 91 B10R0.6 CCCCC[C@H](CC(=O)O)O CHEBI:37099 [1,1,0,0,0,0|0,0,0]=2 92 B10R0.55 COC(=O)CCCCC(=O)O CHEBI:70855 [1,1,0,0,0,0|1,0,1]=4 93 B10R0.75 C(CCNO)C[C@@H](C(=O)O)N CHEBI:16570 [1,1,0,0,0,0|2,0,0]=4 94 B10R0.75 CCCCCCC(C(=O)O)N CHEBI:75145 [1,1,0,0,0,0|0,0,0]=2 95 B10R0.75 CCCCCCC(C(=O)O)O CHEBI:86543 [1,1,0,0,0,0|0,0,0]=2 96 B10R0.75 CCCCCCC(C(=O)[O-])O CHEBI:133514 [1,1,0,0,0,0|0,0,1]=3 97 B10R0.75 CCCCCCC(C(=O)[O-])[NH3+] CHEBI:133660 [1,1,0,0,0,0|0,0,1]=3 98 B10R0.75 CNCCCCC(C(=O)O)N CHEBI:64349 [1,1,0,0,0,0|1,0,0]=3 99 B10R0.75 CNCCCC[C@@H](C(=O)O)N CHEBI:17604 [1,1,0,0,0,0|1,0,0]=3 100 B10R0.75 CSCCCCC(C(=O)O)N CHEBI:50710 [1,1,0,0,0,0|1,0,0]=3 101 B10R0.75 CSCCCCC(C(=O)[O-])[NH3+] CHEBI:58832 [1,1,0,0,0,0|1,0,1]=4 102 B10R0.75 C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58202 [1,1,0,0,0,0|1,0,1]=4 103 B10R0.97 C(CCC(=O)O)CCC(=O)O CHEBI:30531 [1,1,0,0,0,0|1,0,1]=4 104 B10R0.97 C(CCC(=O)O)CCC(=O)[O-] CHEBI:17774 [1,1,0,0,0,0|1,0,1]=4 105 B10R0.97 CC(=O)NCCCCC(=O)O CHEBI:2024 [1,1,0,0,0,0|1,0,1]=4 106 B10R0.97 CC(C)CCCCCC(=O)O CHEBI:37108 [1,1,0,0,0,0|0,0,0]=2 107 B10R0.97 C[C@H](CCCCCC(=O)O)O CHEBI:78949 [1,1,0,0,0,0|0,0,0]=2 108 B10R0.97 C[C@H](CCC\C=C\C(=O)O)O CHEBI:78850 [1,1,0,0,0,0|0,0,2]=4 109 B10R0.71 CCCCCCCCCCC CHEBI:46342 [1,1,0,0,0,0|1,0,1]=4 110 B10R0.71 CCCCCCCCCCO CHEBI:28903 [1,1,0,0,0,0|1,0,1]=4 111 B10R0.71 CCCCCCCCOC=O CHEBI:87496 [1,1,0,0,0,0|0,0,2]=4 112 B10R0.71 CCCCCCC\C=C\C=O CHEBI:133455 [1,1,0,0,0,0|1,0,1]=4 113 B10R0.71 CCCCCCC\C=C\C=O CHEBI:61727 [1,1,0,0,0,0|1,0,1]=4 114 B10R0.71 CSCCCCCCCCN CHEBI:91159 [1,1,0,0,0,0|0,1,1]=4 115 B10R0.71 CSCCCCCC\C=N\O CHEBI:50702 [1,1,0,0,0,0|2,0,0]=4 116 B10R0.83 COC(=O)[C@H](CCCCN)N CHEBI:21354 [1,1,0,0,0,0|1,0,0]=3 117 B12R0.1 CCCCCCCCC(=O)OCC CHEBI:87501 [0,2,0,0,0,0|0,0,0]=2 118 B12R0.1 CCCCC\C=C\CC(=O)OCC CHEBI:87312 [0,2,0,0,0,0|0,0,1]=3 119 B12R0.4 CCCCCCCC(=O)CC(=O)O CHEBI:37157 [0,2,0,0,0,0|1,0,1]=4 120 B12R0.4 CCCCCCCC(=O)CC(=O)[O-] CHEBI:75923 [0,2,0,0,0,0|1,0,1]=4 121 B12R0.206 CCCCCCCC(=O)NCCO CHEBI:85302 [0,2,0,0,0,0|1,0,0]=3 122 B12R0.206 CCCCCCCC(=O)OCCC CHEBI:87374 [0,2,0,0,0,0|0,0,0]=2 123 B12R0.285 CCOC(=O)CCCC(=O)OCC CHEBI:87319 [0,2,0,0,0,0|1,0,1]=4 124 B12R0.248 CCCCCCCCCC(=O)NO CHEBI:32350 [0,2,0,0,0,0|2,0,0]=4 125 B12R0.248 CCCCCCCCCC(=O)OC CHEBI:87658 [0,2,0,0,0,0|0,0,0]=2 126 B12R0.248 [*]SC(=O)CCCCCCCCC CHEBI:4349 [0,2,0,0,0,0|1,1,0]=4 127 B10R1.16 CCCCC1CC(=O)OC1 CHEBI:87416 [1,0,0,1,0,0|1,0,0]=3 128 B10R1.18 C1CCC(CC1)CC(=O)O CHEBI:37277 [1,0,0,1,0,0|0,0,0]=2 129 B10R1.61 C1CCC(=O)C(C1)C(=O)O CHEBI:37375 [1,0,0,1,0,0|1,0,1]=4 130 B10R1.61 C1CCC(C(C1)C(=O)O)O CHEBI:37377 [1,0,0,1,0,0|1,0,0]=3 131 B10R1.64 CC(=O)CC1CCCN1C CHEBI:84448 [1,0,0,1,0,0|1,0,0]=3 132 B10R1.64 CC(=O)C[C@@H]1CCCN1C CHEBI:92 [1,0,0,1,0,0|1,0,0]=3 133 B10R1.64 CC(=O)C[C@H]1CCCN1C CHEBI:46750 [1,0,0,1,0,0|1,0,0]=3 134 B10R1.66 C1CCC(C1)CCC(=O)O CHEBI:50899 [1,0,0,1,0,0|0,0,0]=2 135 B10R1.4 CCC[C@H]1CCCCN1C CHEBI:32 [1,0,0,1,0,0|1,0,1]=4 136 B10R1.185 C1CCCCC#CCCC1 CHEBI:37817 [1,0,0,1,0,0|1,0,1]=4 137 B10R1.15 [*]OC(=O)[C@@H]1CCCCN1 CHEBI:46876 [1,0,0,1,0,0|2,0,0]=4 138 B12R1.28 CCCCCC1CCCC(=O)O1 CHEBI:87327 [0,1,0,1,0,0|2,0,0]=4