0 B7R0.1 C(CCCN)CCN CHEBI:39618 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.1 C(CCCO)CCO CHEBI:43078 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.1 C(CCN)CCNO CHEBI:50440 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.1 C(CN)CNCCS CHEBI:72583 [0,0,0,0,0,0|2,1,0]=3 4 B7R0.1 C(CO)CSCCO CHEBI:87679 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.1 C(CSSCCN)N CHEBI:78757 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.1 C(CSSCCO)O CHEBI:43136 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.1 CCCCCCC=C CHEBI:46708 [0,0,0,0,0,0|1,0,1]=2 8 B7R0.1 CCCCCCCC CHEBI:17590 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.1 CCCCCON=O CHEBI:55344 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.1 CCCCOCCO CHEBI:63921 [0,0,0,0,0,0|1,0,0]=1 11 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [0,0,0,0,0,0|0,0,4]=4 12 B7R0.1 CCCSSCCC CHEBI:45758 [0,0,0,0,0,0|3,0,0]=3 13 B7R0.1 CCNCCNCC CHEBI:182290 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.1 COCCOCCO CHEBI:44836 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.1 CSCCC\C=N\O CHEBI:50705 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.6 C(CCN)CCN CHEBI:18127 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.6 C(CCN)CCN CHEBI:64701 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.6 C(CCNO)CN CHEBI:50435 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.6 C(CCl)NCCCl CHEBI:37599 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.6 C(CCl)SCCCl CHEBI:25434 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.6 C(CNCCN)N CHEBI:30629 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.6 C(CNCCN)N CHEBI:3814 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.6 C(CNCCN)N CHEBI:59602 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.6 C(CO)NCCO CHEBI:28123 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.6 C(CO)[NH2+]CCO CHEBI:63877 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.6 C(COCCN)N CHEBI:53541 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.6 C(COCCO)O CHEBI:46807 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.6 C(CSCCO)O CHEBI:75184 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.6 CCCCCC=O CHEBI:88528 [1,0,0,0,0,0|0,0,2]=3 31 B6R0.6 CCCCCCC CHEBI:43098 [1,0,0,0,0,0|0,0,0]=1 32 B6R0.6 CCCCCCN CHEBI:5712 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.6 CCCCCCO CHEBI:87393 [1,0,0,0,0,0|0,0,0]=1 34 B6R0.6 CCCCN=C=O CHEBI:136519 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.6 CCCCN=C=S CHEBI:50534 [1,0,0,0,0,0|1,1,1]=4 36 B6R0.6 CCCCNC=O CHEBI:84287 [1,0,0,0,0,0|1,0,2]=4 37 B6R0.6 CCOCCCO CHEBI:87489 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.6 CC\C=C/CCO CHEBI:28857 [1,0,0,0,0,0|0,0,2]=3 39 B6R0.6 CNCCCCN CHEBI:17166 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.6 CSCC\C=N\O CHEBI:50706 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [1,0,0,0,0,0|2,0,0]=3 42 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.1 CCCSS(=O)CCC CHEBI:91021 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.4 C(CCNCCN)CN CHEBI:44736 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.4 C(CN)CNCCCN CHEBI:16841 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.4 C(C[NH3+])C[NH2+]CCC[NH3+] CHEBI:57920 [0,1,0,0,0,0|2,0,0]=3 47 B8R0.4 CCCCCCCC=C CHEBI:77443 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.4 CCCCCCCC=O CHEBI:17935 [0,1,0,0,0,0|0,0,1]=2 49 B8R0.4 CCCCCCCCC CHEBI:32892 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.4 CCCCCCCCN CHEBI:7728 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.4 CCCCCCCCO CHEBI:16188 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.4 CCCCCCN=C=O CHEBI:59058 [0,1,0,0,0,0|0,0,2]=3 53 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [0,1,0,0,0,0|0,0,3]=4 54 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [0,1,0,0,0,0|0,0,3]=4 55 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.4 CCOCCOCCO CHEBI:40572 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.4 COCCOCCOC CHEBI:46784 [0,1,0,0,0,0|2,0,0]=3 58 B8R0.4 CSCCCC\C=N\O CHEBI:50700 [0,1,0,0,0,0|1,0,1]=3 59 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.6 CCCCCC(C=C)O CHEBI:34118 [0,1,0,0,0,0|1,0,1]=3 62 B8R0.6 CCCCCC(CC)O CHEBI:80945 [0,1,0,0,0,0|1,0,0]=2 63 B8R0.6 CCCCC[C@@H](C=C)O CHEBI:46735 [0,1,0,0,0,0|1,0,1]=3 64 B8R0.6 CCCCC[C@H](C=C)O CHEBI:39932 [0,1,0,0,0,0|1,0,1]=3 65 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [0,1,0,0,0,0|1,0,1]=3 66 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [0,1,0,0,0,0|1,0,2]=4 67 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [0,1,0,0,0,0|1,0,1]=3 68 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [0,1,0,0,0,0|1,0,1]=3 69 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [0,1,0,0,0,0|1,0,1]=3 70 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [0,1,0,0,0,0|1,0,2]=4 72 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [0,1,0,0,0,0|1,0,2]=4 73 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [0,1,0,0,0,0|1,0,1]=3 74 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [0,1,0,0,0,0|1,0,2]=4 75 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [0,1,0,0,0,0|0,0,3]=4 76 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [0,1,0,0,0,0|1,0,2]=4 77 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [0,1,0,0,0,0|2,0,1]=4 78 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [0,1,0,0,0,0|0,0,2]=3 80 B8R0.7 CC(COCCOC)N CHEBI:63044 [0,1,0,0,0,0|3,0,0]=4 81 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [0,1,0,0,0,0|0,0,2]=3 82 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [0,1,0,0,0,0|0,0,1]=2 83 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [0,1,0,0,0,0|0,0,2]=3 84 B8R0.7 CCCCCCC(C)O CHEBI:37869 [0,1,0,0,0,0|0,0,0]=1 85 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [0,1,0,0,0,0|0,0,0]=1 86 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [0,1,0,0,0,0|0,0,0]=1 87 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [0,1,0,0,0,0|1,0,2]=4 88 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [0,1,0,0,0,0|0,0,3]=4 89 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [0,1,0,0,0,0|0,0,3]=4 90 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [0,1,0,0,0,0|0,0,3]=4 91 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [0,1,0,0,0,0|1,0,2]=4 92 B8R1.2 C#[N+]C1CCCCC1 CHEBI:58334 [0,0,0,1,0,0|2,0,0]=3 93 B8R1.2 C1CCN(CC1)N=O CHEBI:76324 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.2 CCN1CCCCC1 CHEBI:39017 [0,0,0,1,0,0|2,0,0]=3 95 B8R1.2 CNC1CCCCC1 CHEBI:59018 [0,0,0,1,0,0|2,0,0]=3 96 B8R1.2 [C-]#[N+]C1CCCCC1 CHEBI:17966 [0,0,0,1,0,0|2,0,0]=3 97 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [0,0,0,1,0,0|1,0,1]=3 98 B8R1.5 C1CCC(C(C1)O)O CHEBI:24567 [0,0,0,1,0,0|1,0,0]=2 99 B8R1.5 C1CC[C@@H]([C@@H](C1)O)O CHEBI:32329 [0,0,0,1,0,0|1,0,0]=2 100 B8R1.5 C1CC[C@H]([C@@H](C1)O)O CHEBI:16931 [0,0,0,1,0,0|1,0,0]=2 101 B8R1.5 C1[C@@H]([C@H](CSS1)O)O CHEBI:42147 [0,0,0,1,0,0|3,0,0]=4 102 B8R1.5 C1[C@H]([C@@H](CSS1)O)O CHEBI:41837 [0,0,0,1,0,0|3,0,0]=4 103 B8R1.5 C1[C@H]([C@H](CSS1)O)O CHEBI:28059 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.8 C1CCN(C1)CCO CHEBI:48293 [0,0,0,1,0,0|1,0,0]=2 105 B8R1.8 C1CC[NH+](C1)CCO CHEBI:48312 [0,0,0,1,0,0|1,0,0]=2 106 B8R1.8 COC[C@@H]1CCCN1 CHEBI:131426 [0,0,0,1,0,0|2,0,0]=3 107 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [0,0,0,1,0,0|1,0,2]=4 108 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [0,0,0,1,0,0|1,0,1]=3 109 B8R1.49 C1CCCC#CCC1 CHEBI:37815 [0,0,0,1,0,0|1,0,1]=3 110 B8R1.49 C1CCCNCCC1 CHEBI:38792 [0,0,0,1,0,0|1,0,0]=2 111 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [0,0,0,1,0,0|1,0,1]=3 112 B5R0.2 C(CCCl)CO CHEBI:87310 [2,0,0,0,0,0|1,0,0]=3 113 B5R0.2 C(CCN)CN CHEBI:17148 [2,0,0,0,0,0|2,0,0]=4 114 B5R0.2 C(CCO)CO CHEBI:41189 [2,0,0,0,0,0|1,0,0]=3 115 B5R0.2 C(CC[NH3+])C[NH3+] CHEBI:326268 [2,0,0,0,0,0|2,0,0]=4 116 B5R0.2 CCCCC=C CHEBI:24579 [2,0,0,0,0,0|0,0,2]=4 117 B5R0.2 CCCCC=O CHEBI:84069 [2,0,0,0,0,0|0,0,2]=4 118 B5R0.2 CCCCCC CHEBI:29021 [2,0,0,0,0,0|0,0,0]=2 119 B5R0.2 CCCCCN CHEBI:74848 [2,0,0,0,0,0|1,0,0]=3 120 B5R0.2 CCCCCO CHEBI:44884 [2,0,0,0,0,0|0,0,0]=2 121 B5R0.2 CCCCNC CHEBI:59019 [2,0,0,0,0,0|1,0,0]=3 122 B5R0.2 CCC\C=N\O CHEBI:59012 [2,0,0,0,0,0|1,0,1]=4 123 B5R0.2 CCOCCO CHEBI:46788 [2,0,0,0,0,0|1,0,0]=3 124 B5R0.2 CCOOCC CHEBI:35929 [2,0,0,0,0,0|2,0,0]=4 125 B5R0.2 CCSCCS CHEBI:38625 [2,0,0,0,0,0|1,1,0]=4 126 B5R0.2 COCCOC CHEBI:42263 [2,0,0,0,0,0|2,0,0]=4 127 B5R0.2 CSCCCN CHEBI:16696 [2,0,0,0,0,0|2,0,0]=4 128 B5R0.2 CSCCCO CHEBI:49019 [2,0,0,0,0,0|1,0,0]=3 129 B5R0.2 CSCCC[NH3+] CHEBI:57866 [2,0,0,0,0,0|2,0,0]=4 130 B7R0.3 CCCCC(=O)CC CHEBI:50139 [1,1,0,0,0,0|0,0,1]=3 131 B7R0.3 CCOCC(=O)CO CHEBI:37552 [1,1,0,0,0,0|1,0,1]=4 132 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,1,0,0,0,0|1,0,1]=4 133 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,1,0,0,0,0|1,0,1]=4 134 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,1,0,0,0,0|1,0,1]=4 135 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,1,0,0,0,0|1,0,1]=4 136 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,1,0,0,0,0|0,0,1]=3 137 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,1,0,0,0,0|0,0,1]=3 138 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,1,0,0,0,0|0,0,2]=4 139 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,1,0,0,0,0|0,0,2]=4 140 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,1,0,0,0,0|0,0,0]=2 141 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,1,0,0,0,0|1,0,1]=4 142 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,1,0,0,0,0|1,0,1]=4 143 B7R0.7 C(CO)C(CCO)O CHEBI:131187 [1,1,0,0,0,0|1,0,0]=3 144 B7R0.7 CCCC(C)CCC CHEBI:67193 [1,1,0,0,0,0|0,0,0]=2 145 B7R0.7 CCCC(CCO)S CHEBI:77690 [1,1,0,0,0,0|0,0,0]=2 146 B9R0.4 C(C[C@@H](CC(=O)O)N)CN CHEBI:15613 [0,2,0,0,0,0|1,0,1]=4 147 B9R0.4 C(C[C@H](CC(=O)O)N)CN CHEBI:85040 [0,2,0,0,0,0|1,0,1]=4 148 B9R0.4 CCCCC(CC(=O)O)O CHEBI:132838 [0,2,0,0,0,0|0,0,1]=3 149 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [0,2,0,0,0,0|1,0,1]=4 150 B9R0.5 CCCCOC(=O)CCC CHEBI:87429 [0,2,0,0,0,0|1,0,1]=4 151 B9R0.5 CCCCOC(C)OCC CHEBI:87383 [0,2,0,0,0,0|2,0,0]=4 152 B9R0.8 CCCCC(C(CO)O)O CHEBI:67095 [0,2,0,0,0,0|0,0,0]=2 153 B9R0.8 CCCC[C@H]([C@@H](CO)O)O CHEBI:43208 [0,2,0,0,0,0|0,0,0]=2 154 B9R0.34 CCCC(C)CC(C)CC CHEBI:84237 [0,2,0,0,0,0|1,0,0]=3 155 B9R0.2 C(CCCO)CCC(=O)O CHEBI:79112 [0,2,0,0,0,0|0,0,1]=3 156 B9R0.2 CCCCCC#CC(=O)O CHEBI:60295 [0,2,0,0,0,0|0,0,2]=4 157 B9R0.2 CCCCCCCC(=O)C CHEBI:77927 [0,2,0,0,0,0|0,0,1]=3 158 B9R0.2 CCCCCCCC(=O)O CHEBI:28837 [0,2,0,0,0,0|0,0,0]=2 159 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:132100 [0,2,0,0,0,0|0,0,1]=3 160 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:25646 [0,2,0,0,0,0|0,0,1]=3 161 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [0,2,0,0,0,0|0,0,0]=2 162 B9R0.2 CCCCCCOC(=O)C CHEBI:87510 [0,2,0,0,0,0|0,0,2]=4 163 B9R0.2 CCCCCSCC(=O)O CHEBI:65241 [0,2,0,0,0,0|0,0,1]=3 164 B9R0.2 CCCCC\C=C\C(=O)O CHEBI:86544 [0,2,0,0,0,0|0,0,2]=4 165 B9R0.2 CCOCCOCC(=O)O CHEBI:131424 [0,2,0,0,0,0|1,0,1]=4 166 B9R0.2 COCCOCCC(=O)O CHEBI:67254 [0,2,0,0,0,0|1,0,1]=4 167 B9R0.45 C#CCCCCCCC#C CHEBI:37823 [0,2,0,0,0,0|1,0,1]=4 168 B9R0.45 C(CC=O)CNCCCN CHEBI:51824 [0,2,0,0,0,0|0,0,2]=4 169 B9R0.45 C(CC=O)C[NH2+]CCC[NH3+] CHEBI:58869 [0,2,0,0,0,0|0,0,2]=4 170 B9R0.45 C(CCCCN)CCCN CHEBI:73112 [0,2,0,0,0,0|1,0,0]=3 171 B9R0.45 C(CCCCO)CCCO CHEBI:44630 [0,2,0,0,0,0|0,0,0]=2 172 B9R0.45 C(CCNCCCN)CN CHEBI:16610 [0,2,0,0,0,0|1,0,0]=3 173 B9R0.45 C(CC[NH2+]CCC[NH3+])C[NH3+] CHEBI:57834 [0,2,0,0,0,0|1,0,0]=3 174 B9R0.45 C(CNCCNCCN)N CHEBI:39501 [0,2,0,0,0,0|2,0,0]=4 175 B9R0.45 C(COCCOCCO)O CHEBI:44926 [0,2,0,0,0,0|1,0,0]=3 176 B9R0.45 C(C\C=N\CCCN)CN CHEBI:48007 [0,2,0,0,0,0|1,0,1]=4 177 B9R0.45 C(C\C=[NH+]\CCC[NH3+])C[NH3+] CHEBI:58732 [0,2,0,0,0,0|1,0,1]=4 178 B9R0.45 CCCCCCCCC#C CHEBI:87322 [0,2,0,0,0,0|1,0,0]=3 179 B9R0.45 CCCCCCCCC=C CHEBI:87315 [0,2,0,0,0,0|1,0,0]=3 180 B9R0.45 CCCCCCCCC=O CHEBI:84268 [0,2,0,0,0,0|0,0,1]=3 181 B9R0.45 CCCCCCCCCC CHEBI:41808 [0,2,0,0,0,0|1,0,0]=3 182 B9R0.45 CCCCCCCCCO CHEBI:35986 [0,2,0,0,0,0|0,0,0]=2 183 B9R0.45 CCCCCCCCOO CHEBI:25644 [0,2,0,0,0,0|0,0,0]=2 184 B9R0.45 CCCCCC\C=C\C=O CHEBI:61726 [0,2,0,0,0,0|0,0,2]=4 185 B9R0.45 CSCCCCC\C=N\O CHEBI:50701 [0,2,0,0,0,0|0,0,1]=3 186 B9R0.46 CCCC#CCC(CC)O CHEBI:131369 [0,2,0,0,0,0|0,0,2]=4 187 B9R0.46 CCCCCCC(CO)O CHEBI:34056 [0,2,0,0,0,0|0,0,0]=2 188 B9R0.46 CCCCCC[C@@H](CO)O CHEBI:37873 [0,2,0,0,0,0|0,0,0]=2 189 B9R0.46 CCCCCC[C@H](CO)O CHEBI:37874 [0,2,0,0,0,0|0,0,0]=2 190 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [0,2,0,0,0,0|1,0,1]=4 191 B9R0.46 CCCC[SnH2]CC(CC)O CHEBI:22841 [0,2,0,0,0,0|1,0,0]=3 192 B9R0.46 CC[C@H](C)CCCCCO CHEBI:83010 [0,2,0,0,0,0|0,0,0]=2 193 B9R0.1 CC(C)CCCC(C)CO CHEBI:83104 [0,2,0,0,0,0|0,0,0]=2 194 B9R0.1 CC(CCC=C(C)C)CO CHEBI:87594 [0,2,0,0,0,0|0,0,2]=4 195 B9R0.1 C[C@@H](CCCC(C)C)CO CHEBI:83008 [0,2,0,0,0,0|0,0,0]=2 196 B9R0.1 C[C@H](CCCC(C)C)CO CHEBI:83009 [0,2,0,0,0,0|0,0,0]=2 197 B9R0.47 C(CCN)CC(C(=O)O)N CHEBI:25094 [0,2,0,0,0,0|1,0,1]=4 198 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:18019 [0,2,0,0,0,0|1,0,1]=4 199 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:53633 [0,2,0,0,0,0|1,0,1]=4 200 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:16855 [0,2,0,0,0,0|1,0,1]=4 201 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:53558 [0,2,0,0,0,0|1,0,1]=4 202 B9R0.47 C(CC[NH3+])CC(C(=O)O)[NH3+] CHEBI:32565 [0,2,0,0,0,0|1,0,1]=4 203 B9R0.47 C(CC[NH3+])C[C@@H](C(=O)O)[NH3+] CHEBI:32552 [0,2,0,0,0,0|1,0,1]=4 204 B9R0.47 C(CC[NH3+])C[C@H](C(=O)O)[NH3+] CHEBI:32558 [0,2,0,0,0,0|1,0,1]=4 205 B9R0.47 CCCCCC(C(=O)O)N CHEBI:64304 [0,2,0,0,0,0|0,0,1]=3 206 B9R0.47 CCCCCC(C(=O)O)O CHEBI:73752 [0,2,0,0,0,0|0,0,1]=3 207 B9R0.47 CCCCCC(C(=O)[O-])[NH3+] CHEBI:133223 [0,2,0,0,0,0|0,0,2]=4 208 B9R0.47 CCCCC[C@@H](C(=O)O)N CHEBI:40682 [0,2,0,0,0,0|0,0,1]=3 209 B9R0.47 CCCCC[C@H](C(=O)O)N CHEBI:73738 [0,2,0,0,0,0|0,0,1]=3 210 B9R0.47 CCSCCC(C(=O)O)N CHEBI:68662 [0,2,0,0,0,0|1,0,1]=4 211 B9R0.47 CCSCC[C@@H](C(=O)O)N CHEBI:4886 [0,2,0,0,0,0|1,0,1]=4 212 B9R0.47 CCSCC[C@H](C(=O)O)N CHEBI:68663 [0,2,0,0,0,0|1,0,1]=4 213 B9R0.47 CSCCCC(C(=O)O)N CHEBI:50707 [0,2,0,0,0,0|1,0,1]=4 214 B9R0.47 CSCCC[C@@H](C(=O)O)N CHEBI:50708 [0,2,0,0,0,0|1,0,1]=4 215 B9R0.47 CSCCC[C@H](C(=O)O)N CHEBI:50709 [0,2,0,0,0,0|1,0,1]=4 216 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [0,2,0,0,0,0|0,0,1]=3 217 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [0,2,0,0,0,0|0,0,1]=3 218 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [0,2,0,0,0,0|0,0,1]=3 219 B7R1.1 C1CC(NC1)CN CHEBI:50468 [1,0,0,1,0,0|2,0,0]=4 220 B7R1.1 C1CC(NC1)CO CHEBI:59652 [1,0,0,1,0,0|1,0,0]=3 221 B7R1.1 C1C[C@@H](NC1)CN CHEBI:50470 [1,0,0,1,0,0|2,0,0]=4 222 B7R1.1 C1C[C@@H](NC1)CO CHEBI:84258 [1,0,0,1,0,0|1,0,0]=3 223 B7R1.1 C1C[C@H](NC1)CN CHEBI:44632 [1,0,0,1,0,0|2,0,0]=4 224 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [1,0,0,1,0,0|0,0,2]=4 225 B7R1.3 C1CCC(CC1)Cl CHEBI:39156 [1,0,0,1,0,0|1,0,0]=3 226 B7R1.3 C1CCC(CC1)N CHEBI:15773 [1,0,0,1,0,0|1,0,0]=3 227 B7R1.3 C1CCC(CC1)O CHEBI:18099 [1,0,0,1,0,0|0,0,0]=2 228 B7R1.3 C1CCC(CC1)[NH3+] CHEBI:42939 [1,0,0,1,0,0|1,0,0]=3 229 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [1,0,0,1,0,0|1,0,1]=4 230 B7R1.5 CCC[C@H]1[C@H](O1)C CHEBI:84216 [1,0,0,1,0,0|1,0,0]=3 231 B7R1.24 C1CCCNCC1 CHEBI:32616 [1,0,0,1,0,0|1,0,0]=3 232 B7R1.24 C1CCCOCC1 CHEBI:49106 [1,0,0,1,0,0|0,0,0]=2 233 B9R1.7 CCOC1CCC(=O)O1 CHEBI:87307 [0,1,0,1,0,0|1,0,1]=4 234 B9R1.8 C1CCC(CC1)N=C=O CHEBI:136604 [0,1,0,1,0,0|0,0,2]=4 235 B9R1.8 C1CCC(CC1)NC=O CHEBI:17945 [0,1,0,1,0,0|0,0,2]=4 236 B9R1.8 C1CCN(CC1)CCO CHEBI:61238 [0,1,0,1,0,0|0,0,0]=2 237 B9R1.8 C1COCCN1CCO CHEBI:67144 [0,1,0,1,0,0|1,0,0]=3 238 B9R1.8 CCC[C@H]1CCCCN1 CHEBI:28322 [0,1,0,1,0,0|1,0,0]=3 239 B9R1.12 C1CC=[N+](C1)CCCN CHEBI:18961 [0,1,0,1,0,0|1,0,1]=4 240 B9R1.12 CCCCC1CCCO1 CHEBI:39028 [0,1,0,1,0,0|0,0,0]=2 241 B9R1.22 C1[C@@H]([C@H](OC1O)CO)O CHEBI:90761 [0,1,0,1,0,0|2,0,0]=4 242 B9R1.48 C1CCC(=O)OC(C1)O CHEBI:17075 [0,1,0,1,0,0|1,0,1]=4 243 B9R1.69 C1[C@@H]([C@@H](CO[C@@H]1O)O)O CHEBI:27806 [0,1,0,1,0,0|2,0,0]=4 244 B9R1.5 C1CCOC(=O)C(C1)O CHEBI:31046 [0,1,0,1,0,0|1,0,1]=4 245 B9R1.5 CC1CCCCOC1=O CHEBI:663 [0,1,0,1,0,0|0,0,2]=4 246 B9R1.103 C1CCCC#CCCC1 CHEBI:37816 [0,1,0,1,0,0|1,0,0]=3 247 B9R1.103 C1CNCCNCCN1 CHEBI:37405 [0,1,0,1,0,0|2,0,0]=4 248 B9R1.103 C1COCCOCCO1 CHEBI:32400 [0,1,0,1,0,0|1,0,0]=3 249 B9R1.103 C1CSCCSCCS1 CHEBI:37418 [0,1,0,1,0,0|1,1,0]=4 250 B9R1.11 CCC(C)C1OCCO1 CHEBI:131333 [0,1,0,1,0,0|1,0,0]=3 251 B9R1.6 C1CC(CNC1)C(=O)O CHEBI:116931 [0,1,0,1,0,0|1,0,1]=4 252 B9R1.6 C1CCC(CC1)C(=O)O CHEBI:36096 [0,1,0,1,0,0|0,0,1]=3 253 B9R1.6 C1CCC(CC1)C(=O)[O-] CHEBI:27804 [0,1,0,1,0,0|0,0,2]=4 254 B9R1.6 C1CCC(CC1)[N+](=O)[O-] CHEBI:74164 [0,1,0,1,0,0|1,0,1]=4 255 B9R1.6 C1CCNC(C1)C(=O)O CHEBI:17964 [0,1,0,1,0,0|1,0,1]=4 256 B9R1.6 C1CCN[C@@H](C1)C(=O)O CHEBI:30913 [0,1,0,1,0,0|1,0,1]=4 257 B9R1.6 C1CCN[C@H](C1)C(=O)O CHEBI:41582 [0,1,0,1,0,0|1,0,1]=4 258 B9R1.6 C1C[C@@H](CNC1)C(=O)O CHEBI:222169 [0,1,0,1,0,0|1,0,1]=4 259 B9R1.6 C1C[C@H](CNC1)C(=O)O CHEBI:221278 [0,1,0,1,0,0|1,0,1]=4 260 B9R1.6 CN(C)C1CCCCC1 CHEBI:59022 [0,1,0,1,0,0|2,0,0]=4 261 B9R1.41 CN1CCC[C@H]1C(=O)O CHEBI:90344 [0,1,0,1,0,0|1,0,1]=4 262 B9R2.49 C1CN2CCC1CC2 CHEBI:38420 [0,0,0,2,0,0|2,0,0]=4 263 B9R2.3 C1CC2CC=CC2C1 CHEBI:77361 [0,0,0,2,0,0|1,0,1]=4 264 B9R2.3 C1CC2CCCN2C1 CHEBI:64950 [0,0,0,2,0,0|1,0,0]=3