0 B10R1.10 CCCC1CCOC(S1)C CHEBI:87335 [0,0,0,0,0,0|2,1,1]=4 1 B9R1.8 CCC[C@H]1CCCCN1 CHEBI:28322 [1,0,0,0,0,0|1,0,1]=3 2 B11R1.157 C1C[C@@H](CC(=O)C1)CC(=O)O CHEBI:87405 [0,1,0,0,0,0|2,0,1]=4 3 B9R0.2 C(CCCO)CCC(=O)O CHEBI:79112 [0,0,1,0,0,0|1,0,0]=2 4 B9R0.2 C(CCO)C\C=C\C(=O)O CHEBI:79161 [0,0,1,0,0,0|1,0,2]=4 5 B9R0.2 CCCCCC#CC(=O)O CHEBI:60295 [0,0,1,0,0,0|0,0,2]=3 6 B9R0.2 CCCCCCCC(=O)C CHEBI:77927 [0,0,1,0,0,0|1,0,0]=2 7 B9R0.2 CCCCCCCC(=O)O CHEBI:28837 [0,0,1,0,0,0|0,0,0]=1 8 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:132100 [0,0,1,0,0,0|0,0,1]=2 9 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:25646 [0,0,1,0,0,0|0,0,1]=2 10 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [0,0,1,0,0,0|1,0,1]=3 11 B9R0.2 CCCCCCOC(=O)C CHEBI:87510 [0,0,1,0,0,0|2,0,0]=3 12 B9R0.2 CCCCCSCC(=O)O CHEBI:65241 [0,0,1,0,0,0|1,0,0]=2 13 B9R0.2 CCCCC\C=C\C(=O)C CHEBI:133457 [0,0,1,0,0,0|1,0,2]=4 14 B9R0.2 CCCCC\C=C\C(=O)O CHEBI:86544 [0,0,1,0,0,0|0,0,2]=3 15 B9R0.2 CCOCCCOC(=O)C CHEBI:87294 [0,0,1,0,0,0|3,0,0]=4 16 B9R0.2 CCOCCOCC(=O)O CHEBI:131424 [0,0,1,0,0,0|2,0,0]=3 17 B9R0.2 COCCOCCC(=O)O CHEBI:67254 [0,0,1,0,0,0|2,0,0]=3 18 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [0,0,1,0,0,0|2,0,0]=3 19 B9R0.5 CCCCOC(=O)CCC CHEBI:87429 [0,0,1,0,0,0|0,0,0]=1 20 B9R0.5 CCCCOC(C)OCC CHEBI:87383 [0,0,1,0,0,0|2,0,1]=4 21 B9R0.5 CCC\C=C\C(=O)OCC CHEBI:87514 [0,0,1,0,0,0|2,0,1]=4 22 B9R0.34 CCCC(C)CC(C)CC CHEBI:84237 [0,0,1,0,0,0|2,0,1]=4 23 B11R2.118 C1CC2C(=O)CC1CC2=O CHEBI:87404 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.7 CCOC1CCC(=O)O1 CHEBI:87307 [0,0,0,0,1,0|1,0,0]=2 25 B8R0.4 CCCCCCCC=C CHEBI:77443 [1,0,1,0,0,0|1,0,0]=3 26 B8R0.4 CCCCCCCC=O CHEBI:17935 [1,0,1,0,0,0|0,0,0]=2 27 B8R0.4 CCCCCCCCC CHEBI:32892 [1,0,1,0,0,0|1,0,1]=4 28 B8R0.4 CCCCCCCCN CHEBI:7728 [1,0,1,0,0,0|1,0,1]=4 29 B8R0.4 CCCCCCCCO CHEBI:16188 [1,0,1,0,0,0|0,0,1]=3 30 B8R0.4 CCCCCCN=C=O CHEBI:59058 [1,0,1,0,0,0|1,0,1]=4 31 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [1,0,1,0,0,0|0,0,2]=4 32 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [1,0,1,0,0,0|0,0,2]=4 33 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [1,0,1,0,0,0|1,0,1]=4 34 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [1,0,1,0,0,0|1,0,1]=4 35 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [1,0,1,0,0,0|1,0,0]=3 36 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [1,0,1,0,0,0|1,0,0]=3 37 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [1,0,1,0,0,0|1,0,0]=3 38 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [1,0,1,0,0,0|1,0,0]=3 39 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [1,0,1,0,0,0|1,0,1]=4 40 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [1,0,1,0,0,0|1,0,1]=4 41 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [1,0,1,0,0,0|1,0,1]=4 42 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [1,0,1,0,0,0|1,0,1]=4 43 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [1,0,1,0,0,0|0,0,2]=4 44 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [1,0,1,0,0,0|1,0,0]=3 45 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [1,0,1,0,0,0|0,0,0]=2 46 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [1,0,1,0,0,0|0,0,1]=3 47 B8R0.7 CCCCCCC(C)O CHEBI:37869 [1,0,1,0,0,0|1,0,1]=4 48 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [1,0,1,0,0,0|1,0,1]=4 49 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [1,0,1,0,0,0|1,0,1]=4 50 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [1,0,1,0,0,0|2,0,0]=4 51 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [1,0,1,0,0,0|0,0,2]=4 52 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [1,0,1,0,0,0|0,0,2]=4 53 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [1,0,1,0,0,0|0,0,2]=4 54 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [1,0,1,0,0,0|2,0,0]=4 55 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [1,0,1,0,0,0|2,0,0]=4 56 B8R0.1 CCCSS(=O)CCC CHEBI:91021 [1,0,1,0,0,0|1,1,0]=4 57 B8R0.1 CCOC(=O)CCSC CHEBI:87503 [1,0,1,0,0,0|2,0,0]=4 58 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [1,0,1,0,0,0|2,0,0]=4 59 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [1,0,1,0,0,0|2,0,0]=4 60 B8R0.6 CCCCCC(CC)O CHEBI:80945 [1,0,1,0,0,0|1,0,1]=4 61 B8R0.6 CCCCOC(=O)C=C CHEBI:3245 [1,0,1,0,0,0|0,0,2]=4 62 B8R0.22 CCCN(CCC)C=O CHEBI:88185 [1,0,1,0,0,0|1,0,0]=3 63 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [2,0,0,0,0,0|2,0,0]=4 64 B10R0.3 CCCC(CCOC(=O)C)S CHEBI:77818 [0,1,1,0,0,0|2,0,0]=4 65 B10R0.4 C(CCCC(=O)O)CCCO CHEBI:79162 [0,1,1,0,0,0|0,0,0]=2 66 B10R0.4 CCCCCCCCC(=O)C CHEBI:77929 [0,1,1,0,0,0|1,0,0]=3 67 B10R0.4 CCCCCCCCC(=O)O CHEBI:29019 [0,1,1,0,0,0|0,0,0]=2 68 B10R0.4 CCCCCCCCC(=O)[O-] CHEBI:32361 [0,1,1,0,0,0|0,0,1]=3 69 B10R0.4 CS(=O)CCCCCCCN CHEBI:91155 [0,1,1,0,0,0|2,0,0]=4 70 B10R0.6 C(CCN)C[C@@H](CC(=O)O)N CHEBI:41030 [0,1,1,0,0,0|1,0,0]=3 71 B10R0.6 CCCCCC(=O)CC(=O)O CHEBI:44680 [0,1,1,0,0,0|0,0,1]=3 72 B10R0.6 CCCCCC(CC(=O)O)N CHEBI:73739 [0,1,1,0,0,0|0,0,0]=2 73 B10R0.6 CCCCCC(CC(=O)O)O CHEBI:37098 [0,1,1,0,0,0|0,0,0]=2 74 B10R0.6 CCCCCC(CC(=O)[O-])O CHEBI:133511 [0,1,1,0,0,0|0,0,1]=3 75 B10R0.6 CCCCC[C@@H](CC(=O)O)O CHEBI:37100 [0,1,1,0,0,0|0,0,0]=2 76 B10R0.6 CCCCC[C@H](CC(=O)O)O CHEBI:37099 [0,1,1,0,0,0|0,0,0]=2 77 B10R0.55 COC(=O)CCCCC(=O)O CHEBI:70855 [0,1,1,0,0,0|1,0,1]=4 78 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [0,1,1,0,0,0|1,0,0]=3 79 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,1,1,0,0,0|0,0,0]=2 80 B10R0.74 CCCCCCOC(=O)CC CHEBI:87549 [0,1,1,0,0,0|2,0,0]=4 81 B10R0.74 [*]SC(=O)CCCCCCC CHEBI:7725 [0,1,1,0,0,0|0,1,0]=3 82 B10R0.75 C(CCNO)C[C@@H](C(=O)O)N CHEBI:16570 [0,1,1,0,0,0|2,0,0]=4 83 B10R0.75 CCCCCCC(C(=O)O)N CHEBI:75145 [0,1,1,0,0,0|0,0,0]=2 84 B10R0.75 CCCCCCC(C(=O)O)O CHEBI:86543 [0,1,1,0,0,0|0,0,0]=2 85 B10R0.75 CCCCCCC(C(=O)[O-])O CHEBI:133514 [0,1,1,0,0,0|0,0,1]=3 86 B10R0.75 CCCCCCC(C(=O)[O-])[NH3+] CHEBI:133660 [0,1,1,0,0,0|0,0,1]=3 87 B10R0.75 CNCCCCC(C(=O)O)N CHEBI:64349 [0,1,1,0,0,0|1,0,0]=3 88 B10R0.75 CNCCCC[C@@H](C(=O)O)N CHEBI:17604 [0,1,1,0,0,0|1,0,0]=3 89 B10R0.75 CSCCCCC(C(=O)O)N CHEBI:50710 [0,1,1,0,0,0|1,0,0]=3 90 B10R0.75 CSCCCCC(C(=O)[O-])[NH3+] CHEBI:58832 [0,1,1,0,0,0|1,0,1]=4 91 B10R0.75 C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58202 [0,1,1,0,0,0|1,0,1]=4 92 B10R0.97 C(CCC(=O)O)CCC(=O)O CHEBI:30531 [0,1,1,0,0,0|1,0,1]=4 93 B10R0.97 C(CCC(=O)O)CCC(=O)[O-] CHEBI:17774 [0,1,1,0,0,0|1,0,1]=4 94 B10R0.97 CC(=O)NCCCCC(=O)O CHEBI:2024 [0,1,1,0,0,0|1,0,1]=4 95 B10R0.97 CC(C)CCCCCC(=O)O CHEBI:37108 [0,1,1,0,0,0|0,0,0]=2 96 B10R0.97 C[C@H](CCCCCC(=O)O)O CHEBI:78949 [0,1,1,0,0,0|0,0,0]=2 97 B10R0.97 C[C@H](CCC\C=C\C(=O)O)O CHEBI:78850 [0,1,1,0,0,0|0,0,2]=4 98 B10R0.1 CCCCCCC(=O)OCC CHEBI:86618 [0,1,1,0,0,0|2,0,0]=4 99 B10R0.1 CCCCCOC(=O)CCC CHEBI:87684 [0,1,1,0,0,0|0,0,0]=2 100 B10R0.1 CCCC\C=C\C(=O)OCC CHEBI:87688 [0,1,1,0,0,0|2,0,0]=4 101 B10R0.2 CCCC(=O)CC(=O)CCC CHEBI:16111 [0,1,1,0,0,0|1,0,1]=4 102 B10R0.2 CCCC(CC(=O)OCC)O CHEBI:23997 [0,1,1,0,0,0|2,0,0]=4 103 B10R0.2 CCC[C@@H](CC(=O)OCC)O CHEBI:16036 [0,1,1,0,0,0|2,0,0]=4 104 B10R0.2 CCC[C@H](CC(=O)OCC)O CHEBI:16641 [0,1,1,0,0,0|2,0,0]=4 105 B10R0.91 CCCCC(=O)[Se]CCCC CHEBI:87297 [0,1,1,0,0,0|0,1,0]=3 106 B10R0.91 CCCCCC(=O)NCCO CHEBI:85303 [0,1,1,0,0,0|2,0,0]=4 107 B10R0.91 CCCCCC(=O)OCCC CHEBI:87365 [0,1,1,0,0,0|1,0,0]=3 108 B10R0.108 CCCC(=O)OCC(CO)O CHEBI:76503 [0,1,1,0,0,0|1,0,0]=3 109 B10R1.4 CCC[C@H]1CCCCN1C CHEBI:32 [1,1,0,0,0,0|1,0,1]=4 110 B10R1.16 CCCCC1CC(=O)OC1 CHEBI:87416 [0,1,0,0,1,0|2,0,0]=4 111 B12R1.28 CCCCCC1CCCC(=O)O1 CHEBI:87327 [0,2,0,0,0,0|0,0,0]=2 112 B10R1.61 C1CCC(=O)C(C1)C(=O)O CHEBI:37375 [0,0,1,1,0,0|1,0,1]=4 113 B10R1.61 C1CCC(C(C1)C(=O)O)O CHEBI:37377 [0,0,1,1,0,0|1,0,0]=3 114 B10R1.66 C1CCC(C1)CCC(=O)O CHEBI:50899 [0,0,1,1,0,0|0,0,0]=2 115 B10R2.7 C1CCC2CCCC2C1 CHEBI:49301 [1,0,0,1,0,0|1,0,1]=4 116 B10R2.7 C1CC[C@@H]2CCC[C@H]2C1 CHEBI:49309 [1,0,0,1,0,0|1,0,1]=4 117 B10R2.7 C1CC[C@H]2CCC[C@@H]2C1 CHEBI:49308 [1,0,0,1,0,0|1,0,1]=4 118 B10R2.7 C1CC[C@H]2CCC[C@H]2C1 CHEBI:49306 [1,0,0,1,0,0|1,0,1]=4 119 B10R2.41 CN1[C@@H]2CCC[C@H]1CC2 CHEBI:35615 [0,0,0,1,1,0|2,0,0]=4 120 B12R2.1154 CN1[C@@H]2CCC[C@H]1CC(=O)C2 CHEBI:8607 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,0,1,0|0,0,0]=2 122 B8R1.8 COC[C@@H]1CCCN1 CHEBI:131426 [1,0,0,0,1,0|2,0,0]=4