0 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.3 CCCCC(=O)CC CHEBI:50139 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.3 CCOCC(=O)CO CHEBI:37552 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.3 COC(=O)CCCN CHEBI:42955 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.1 CCC(=O)OCC CHEBI:41330 [1,0,0,0,0,0|2,0,0]=3 5 B6R0.1 CCOC(=O)C#C CHEBI:51740 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.1 CCOC(=O)C=O CHEBI:53275 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.1 CCS(=O)CCO CHEBI:38736 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.1 COC(=O)CC#N CHEBI:51928 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.1 COCC(=O)CO CHEBI:37551 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.4 C(C(=O)O)NC=N CHEBI:18415 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 C(C(=O)O)NC=O CHEBI:21717 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.4 C(CC(=O)[O-])C=O CHEBI:57706 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.4 C(C[N+](=O)[O-])CO CHEBI:49042 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 C=CCCC(=O)O CHEBI:35936 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.4 C=CCCC(=O)[O-] CHEBI:35935 [1,0,0,0,0,0|0,0,3]=4 22 B6R0.4 CC(=CCCN)C CHEBI:87502 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CC(=O)CCC=O CHEBI:87363 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.4 CC(=O)NCCO CHEBI:74687 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 CC(=O)NCCS CHEBI:74410 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.4 CC(=O)SCCN CHEBI:17853 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.4 CC(C)CCCO CHEBI:63910 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 CCCCC(=O)N CHEBI:16459 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.4 CCCCC(=O)O CHEBI:17418 [1,0,0,0,0,0|0,0,0]=1 31 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [1,0,0,0,0,0|0,0,1]=2 32 B6R0.4 CCCCN(C)C CHEBI:59023 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.4 CCCOC(=O)C CHEBI:40116 [1,0,0,0,0,0|1,0,0]=2 34 B6R0.4 CCNCC(=O)O CHEBI:15620 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [1,0,0,0,0,0|1,0,1]=3 36 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [1,0,0,0,0,0|0,0,2]=3 37 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [1,0,0,0,0,0|0,0,2]=3 38 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [1,0,0,0,0,0|0,0,2]=3 39 B6R0.4 CSCCC(=O)O CHEBI:1438 [1,0,0,0,0,0|1,0,0]=2 40 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [1,0,0,0,0,0|0,0,2]=3 42 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [1,0,0,0,0,0|0,0,2]=3 43 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [1,0,0,0,0,0|0,0,2]=3 44 B6R0.4 [*]C(=O)NCCO CHEBI:85281 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.6 CCCCCC=O CHEBI:88528 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.6 CCCCCCC CHEBI:43098 [1,0,0,0,0,0|1,0,1]=3 47 B6R0.6 CCCCCCN CHEBI:5712 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.6 CCCCCCO CHEBI:87393 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.6 CCCCN=C=O CHEBI:136519 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.6 CCCCN=C=S CHEBI:50534 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.6 CCCCNC=O CHEBI:84287 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.6 CCC\C=C/C=O CHEBI:18554 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.6 CCC\C=C\C=O CHEBI:19591 [1,0,0,0,0,0|2,0,1]=4 54 B6R0.6 CCC\C=C\C=O CHEBI:28913 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.6 CCOCCCO CHEBI:87489 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.6 CC\C=C/CCO CHEBI:28857 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.6 CNCCCCN CHEBI:17166 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.6 CSCC\C=N\O CHEBI:50706 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [1,0,0,0,0,0|2,0,1]=4 60 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [0,1,0,0,0,0|3,0,0]=4 61 B8R0.1 CCCSS(=O)CCC CHEBI:91021 [0,1,0,0,0,0|3,0,0]=4 62 B8R0.1 CCOC(=O)CCC=O CHEBI:87282 [0,1,0,0,0,0|1,0,1]=3 63 B8R0.1 CCOC(=O)CCSC CHEBI:87503 [0,1,0,0,0,0|1,0,0]=2 64 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [0,1,0,0,0,0|1,0,0]=2 65 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [0,1,0,0,0,0|0,0,0]=1 66 B8R0.6 CCCCCC(CC)O CHEBI:80945 [0,1,0,0,0,0|1,0,2]=4 67 B8R0.6 CCCCOC(=O)C=C CHEBI:3245 [0,1,0,0,0,0|1,0,1]=3 68 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [0,1,0,0,0,0|2,0,0]=3 69 B8R0.8 C(CC(=O)C(=O)O)CN CHEBI:49268 [0,1,0,0,0,0|3,0,0]=4 70 B8R0.8 C(CC(=O)C(=O)[O-])CN CHEBI:17572 [0,1,0,0,0,0|3,0,0]=4 71 B8R0.8 C(CC(=O)C(=O)[O-])C[NH3+] CHEBI:58802 [0,1,0,0,0,0|3,0,0]=4 72 B8R0.8 CC(=C)C(=O)OCCO CHEBI:34288 [0,1,0,0,0,0|3,0,0]=4 73 B8R0.8 CC(=C)C(=O)OCCO CHEBI:53709 [0,1,0,0,0,0|3,0,0]=4 74 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.8 CSCCC(=O)C(=O)O CHEBI:33574 [0,1,0,0,0,0|3,0,0]=4 77 B8R0.8 CSCCC(=O)C(=O)[O-] CHEBI:133493 [0,1,0,0,0,0|3,0,0]=4 78 B8R0.8 CSCCC(=O)C(=O)[O-] CHEBI:16723 [0,1,0,0,0,0|3,0,0]=4 79 B8R0.9 CC(=O)NCC(=O)NC CHEBI:74101 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.9 CC(C)CCC(=NO)C CHEBI:131376 [0,1,0,0,0,0|3,0,0]=4 81 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [0,1,0,0,0,0|1,0,1]=3 82 B8R0.11 CCCCC(CC)C=O CHEBI:87809 [0,1,0,0,0,0|1,0,1]=3 83 B8R0.11 CCCCC(CC)CO CHEBI:16011 [0,1,0,0,0,0|1,0,2]=4 84 B8R1.1 C1CC(=O)CC1C#N CHEBI:71188 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [0,0,0,1,0,0|2,0,0]=3 86 B8R1.2 CCN1CCCCC1 CHEBI:39017 [0,0,0,1,0,0|3,0,0]=4 87 B8R1.2 CNC1CCCCC1 CHEBI:59018 [0,0,0,1,0,0|2,0,1]=4 88 B8R1.3 C1CC(=O)CCC1=O CHEBI:28286 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.5 C1CC(C(=O)NC1)N CHEBI:76341 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.5 C1CCC(=O)C(=O)C1 CHEBI:41674 [0,0,0,1,0,0|2,0,0]=3 91 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [0,0,0,1,0,0|1,0,0]=2 93 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [0,0,0,1,0,0|0,0,0]=1 94 B5R0.1 C#CCC(=O)O CHEBI:1461 [2,0,0,0,0,0|0,0,2]=4 95 B5R0.1 C(C#N)C(=O)O CHEBI:51889 [2,0,0,0,0,0|1,0,1]=4 96 B5R0.1 C(C(=O)O)NO CHEBI:38049 [2,0,0,0,0,0|2,0,0]=4 97 B5R0.1 C(C=O)C(=O)O CHEBI:17960 [2,0,0,0,0,0|1,0,1]=4 98 B5R0.1 C(CN)C(=O)N CHEBI:55360 [2,0,0,0,0,0|2,0,0]=4 99 B5R0.1 C(CN)C(=O)O CHEBI:16958 [2,0,0,0,0,0|1,0,0]=3 100 B5R0.1 C(CN)C(=O)[O-] CHEBI:63070 [2,0,0,0,0,0|1,0,1]=4 101 B5R0.1 C(CO)C(=O)O CHEBI:33404 [2,0,0,0,0,0|1,0,0]=3 102 B5R0.1 C(CO)C(=O)[O-] CHEBI:16510 [2,0,0,0,0,0|1,0,1]=4 103 B5R0.1 C(CS(=O)O)N CHEBI:16668 [2,0,0,0,0,0|2,0,0]=4 104 B5R0.1 C(CS)C(=O)O CHEBI:44111 [2,0,0,0,0,0|1,0,0]=3 105 B5R0.1 C(CS)C(=O)[O-] CHEBI:86386 [2,0,0,0,0,0|1,0,1]=4 106 B5R0.1 C(C[NH3+])C(=O)N CHEBI:58918 [2,0,0,0,0,0|2,0,0]=4 107 B5R0.1 C(C[NH3+])C(=O)[O-] CHEBI:57966 [2,0,0,0,0,0|1,0,1]=4 108 B5R0.1 C=CCC(=O)O CHEBI:35897 [2,0,0,0,0,0|0,0,2]=4 109 B5R0.1 CC(=C)CCO CHEBI:62898 [2,0,0,0,0,0|2,0,0]=4 110 B5R0.1 CC(=O)CC=C CHEBI:87508 [2,0,0,0,0,0|0,0,2]=4 111 B5R0.1 CC(=O)CCO CHEBI:41268 [2,0,0,0,0,0|1,0,0]=3 112 B5R0.1 CC=CC(=O)C CHEBI:89540 [2,0,0,0,0,0|0,0,2]=4 113 B5R0.1 CCCC(=O)C CHEBI:16472 [2,0,0,0,0,0|0,0,0]=2 114 B5R0.1 CCCC(=O)N CHEBI:50724 [2,0,0,0,0,0|1,0,0]=3 115 B5R0.1 CCCC(=O)O CHEBI:30772 [2,0,0,0,0,0|0,0,0]=2 116 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [2,0,0,0,0,0|0,0,1]=3 117 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [2,0,0,0,0,0|0,0,1]=3 118 B5R0.1 CCCC(C)O CHEBI:77518 [2,0,0,0,0,0|0,0,2]=4 119 B5R0.1 CCC[N+](=O)[O-] CHEBI:76261 [2,0,0,0,0,0|1,0,1]=4 120 B5R0.1 CCNC(=O)C CHEBI:87370 [2,0,0,0,0,0|1,0,0]=3 121 B5R0.1 CCOC(=O)C CHEBI:27750 [2,0,0,0,0,0|1,0,0]=3 122 B5R0.1 CCOC(=O)N CHEBI:17967 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 CCOC(=O)O CHEBI:50849 [2,0,0,0,0,0|1,0,0]=3 124 B5R0.1 CCOP(=O)O CHEBI:40926 [2,0,0,0,0,0|2,0,0]=4 125 B5R0.1 CNCC(=O)O CHEBI:15611 [2,0,0,0,0,0|1,0,0]=3 126 B5R0.1 CNCC(=O)[O-] CHEBI:46915 [2,0,0,0,0,0|1,0,1]=4 127 B5R0.1 COCC(=O)O CHEBI:132098 [2,0,0,0,0,0|1,0,0]=3 128 B5R0.1 COCC(=O)[O-] CHEBI:132096 [2,0,0,0,0,0|1,0,1]=4 129 B5R0.1 COCC(=O)[O-] CHEBI:132097 [2,0,0,0,0,0|1,0,1]=4 130 B5R0.1 CSCC(=O)O CHEBI:47870 [2,0,0,0,0,0|1,0,0]=3 131 B5R0.1 CSCC(=O)[O-] CHEBI:18071 [2,0,0,0,0,0|1,0,1]=4 132 B5R0.1 C[NH2+]CC(=O)O CHEBI:46842 [2,0,0,0,0,0|1,0,0]=3 133 B5R0.1 C[NH2+]CC(=O)[O-] CHEBI:57433 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.1 C\C=C/C(=O)O CHEBI:36253 [2,0,0,0,0,0|0,0,2]=4 135 B5R0.1 C\C=C\C(=O)O CHEBI:17217 [2,0,0,0,0,0|0,0,2]=4 136 B5R0.1 C\C=C\C(=O)O CHEBI:41131 [2,0,0,0,0,0|0,0,2]=4 137 B5R0.1 [*]C(=O)OCC CHEBI:13209 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.2 C(CC=O)CN CHEBI:17769 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [2,0,0,0,0,0|1,0,0]=3 140 B5R0.2 C(CCCl)CO CHEBI:87310 [2,0,0,0,0,0|1,0,1]=4 141 B5R0.2 C(CCO)CO CHEBI:41189 [2,0,0,0,0,0|1,0,1]=4 142 B5R0.2 CCCCC=C CHEBI:24579 [2,0,0,0,0,0|0,0,1]=3 143 B5R0.2 CCCCC=O CHEBI:84069 [2,0,0,0,0,0|0,0,0]=2 144 B5R0.2 CCCCCC CHEBI:29021 [2,0,0,0,0,0|0,0,1]=3 145 B5R0.2 CCCCCN CHEBI:74848 [2,0,0,0,0,0|1,0,1]=4 146 B5R0.2 CCCCCO CHEBI:44884 [2,0,0,0,0,0|0,0,1]=3 147 B5R0.2 CCCCNC CHEBI:59019 [2,0,0,0,0,0|1,0,0]=3 148 B5R0.2 CCC\C=N\O CHEBI:59012 [2,0,0,0,0,0|1,0,1]=4 149 B5R0.2 CCOCCO CHEBI:46788 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.2 CC\C=C\C=O CHEBI:61722 [2,0,0,0,0,0|0,0,2]=4 151 B5R0.2 COCCOC CHEBI:42263 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.2 CSCCC=O CHEBI:49017 [2,0,0,0,0,0|1,0,0]=3 153 B5R0.2 CSCCCN CHEBI:16696 [2,0,0,0,0,0|1,1,0]=4 154 B5R0.2 CSCCCO CHEBI:49019 [2,0,0,0,0,0|1,0,1]=4 155 B5R0.2 CSCCC[NH3+] CHEBI:57866 [2,0,0,0,0,0|1,1,0]=4 156 B5R0.3 CCC(=O)CC CHEBI:87755 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.3 CNC(=O)CS CHEBI:38731 [2,0,0,0,0,0|2,0,0]=4 158 B5R0.3 CNC(=O)NC CHEBI:80472 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.3 COC(=O)CN CHEBI:87375 [2,0,0,0,0,0|1,0,0]=3 160 B5R0.3 COC(=O)OC CHEBI:36596 [2,0,0,0,0,0|1,0,0]=3 161 B5R0.3 COS(=O)OC CHEBI:48858 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.3 CO[Se](=O)OC CHEBI:48842 [2,0,0,0,0,0|2,0,0]=4 163 B7R0.2 C\C(=C/C(=O)OC)\O CHEBI:38726 [1,1,0,0,0,0|0,0,2]=4 164 B7R0.5 CCCC(=O)C(=O)C CHEBI:87583 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.5 CCCC(=O)C(=O)O CHEBI:33033 [1,1,0,0,0,0|2,0,0]=4 166 B7R0.5 CCCC(=O)C(=O)[O-] CHEBI:28644 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.5 CCOC(=O)C(C)C CHEBI:87303 [1,1,0,0,0,0|2,0,0]=4 168 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [1,1,0,0,0,0|2,0,0]=4 169 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [1,1,0,0,0,0|2,0,0]=4 170 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.7 CCOC(=O)\C=C/C CHEBI:87334 [1,1,0,0,0,0|0,0,2]=4 172 B7R0.7 CCOP(=O)OCC CHEBI:41962 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.10 CCC(C(=O)CC)O CHEBI:18351 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.10 COC(=O)[C@H](CS)N CHEBI:41531 [1,1,0,0,0,0|1,0,0]=3 175 B7R0.10 CSC(=O)[C@@H](CO)O CHEBI:17163 [1,1,0,0,0,0|1,1,0]=4 176 B7R0.10 [*]OC(=O)[C@H](CS)N CHEBI:61894 [1,1,0,0,0,0|2,0,0]=4 177 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [1,1,0,0,0,0|0,0,1]=3 178 B7R0.4 C(C#N)NCC(=O)O CHEBI:71209 [1,1,0,0,0,0|1,0,1]=4 179 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [1,1,0,0,0,0|0,0,1]=3 180 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [1,1,0,0,0,0|0,0,2]=4 181 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,1,0,0,0,0|0,0,0]=2 182 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [1,1,0,0,0,0|1,0,0]=3 183 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,1,0,0,0,0|0,0,0]=2 184 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [1,1,0,0,0,0|0,0,1]=3 185 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,1,0,0,0,0|0,0,0]=2 186 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,1,0,0,0,0|0,0,1]=3 187 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [1,1,0,0,0,0|0,0,1]=3 189 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,1,0,0,0,0|1,0,0]=3 191 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,1,0,0,0,0|1,0,0]=3 192 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,1,0,0,0,0|0,0,0]=2 193 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,1,0,0,0,0|0,0,0]=2 194 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,1,0,0,0,0|0,0,1]=3 195 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,1,0,0,0,0|0,0,1]=3 196 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,1,0,0,0,0|0,0,2]=4 197 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,1,0,0,0,0|0,0,0]=2 198 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,1,0,0,0,0|0,0,1]=3 199 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,1,0,0,0,0|0,0,1]=3 200 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,1,0,0,0,0|0,0,2]=4 201 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [1,1,0,0,0,0|0,0,1]=3 202 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,1,0,0,0,0|0,0,1]=3 203 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [1,1,0,0,0,0|0,0,1]=3 204 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [1,1,0,0,0,0|0,0,1]=3 205 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,1,0,0,0,0|0,0,0]=2 206 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [1,1,0,0,0,0|0,0,1]=3 207 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [1,1,0,0,0,0|0,0,1]=3 208 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,1,0,0,0,0|0,0,1]=3 209 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,1,0,0,0,0|0,0,1]=3 210 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,1,0,0,0,0|0,0,1]=3 211 B7R0.6 C(CC(=O)O)C(=O)N CHEBI:50398 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.6 C(CC(=O)O)C(=O)O CHEBI:15741 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.6 C(CC(=O)[O-])C(=O)O CHEBI:30779 [1,1,0,0,0,0|1,0,1]=4 214 B7R0.6 C(CS(=O)O)C(=O)O CHEBI:79222 [1,1,0,0,0,0|2,0,0]=4 215 B7R0.6 C(C[N+](=O)[O-])C(=O)O CHEBI:16348 [1,1,0,0,0,0|2,0,0]=4 216 B7R0.6 CC(=O)CCC(=O)C CHEBI:85014 [1,1,0,0,0,0|0,0,1]=3 217 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [1,1,0,0,0,0|0,0,1]=3 218 B7R0.6 CC(=O)CCC(=O)[O-] CHEBI:39150 [1,1,0,0,0,0|0,0,2]=4 219 B7R0.6 CC(=O)NCC(=O)O CHEBI:40410 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [1,1,0,0,0,0|0,0,0]=2 221 B7R0.6 CC(C)CCC(=O)[O-] CHEBI:74904 [1,1,0,0,0,0|0,0,1]=3 222 B7R0.6 CC(C)COC(=O)C CHEBI:50569 [1,1,0,0,0,0|1,0,0]=3 223 B7R0.6 CC(C)OCC(=O)C CHEBI:87595 [1,1,0,0,0,0|1,0,0]=3 224 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [1,1,0,0,0,0|0,0,0]=2 225 B7R0.6 CC(CCC(C)O)O CHEBI:84894 [1,1,0,0,0,0|0,0,2]=4 226 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [1,1,0,0,0,0|0,0,0]=2 227 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [1,1,0,0,0,0|0,0,0]=2 228 B7R0.6 C[S+](C)CCC(=O)[O-] CHEBI:16457 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.8 CCCCP(=O)(O)O CHEBI:41384 [1,1,0,0,0,0|1,0,0]=3 230 B7R0.8 CCCCS(=O)(=O)O CHEBI:61958 [1,1,0,0,0,0|1,0,0]=3 231 B7R0.8 CCCCS(=O)(=O)[O-] CHEBI:61911 [1,1,0,0,0,0|1,0,1]=4 232 B7R0.8 CNCCP(=O)(O)O CHEBI:7328 [1,1,0,0,0,0|2,0,0]=4 233 B7R0.8 CSCCS(=O)(=O)O CHEBI:17827 [1,1,0,0,0,0|2,0,0]=4 234 B7R0.1 CC=CCCC=CC CHEBI:111518 [1,1,0,0,0,0|1,0,1]=4 235 B7R0.1 CCCCCCCC CHEBI:17590 [1,1,0,0,0,0|1,0,1]=4 236 B7R0.1 CCCCCON=O CHEBI:55344 [1,1,0,0,0,0|1,0,1]=4 237 B7R0.1 CCCCOCCO CHEBI:63921 [1,1,0,0,0,0|2,0,0]=4 238 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [1,1,0,0,0,0|1,0,1]=4 239 B7R0.1 CCNCCNCC CHEBI:182290 [1,1,0,0,0,0|2,0,0]=4 240 B7R0.1 COCCOCCO CHEBI:44836 [1,1,0,0,0,0|1,0,1]=4 241 B7R0.1 CSCCC\C=N\O CHEBI:50705 [1,1,0,0,0,0|2,0,0]=4 242 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [0,2,0,0,0,0|0,0,0]=2 243 B9R0.5 CCCCOC(=O)CCC CHEBI:87429 [0,2,0,0,0,0|1,0,0]=3 244 B9R0.5 CCCCOC(C)OCC CHEBI:87383 [0,2,0,0,0,0|1,0,1]=4 245 B9R0.5 CCC\C=C\C(=O)OCC CHEBI:87514 [0,2,0,0,0,0|0,0,1]=3 246 B9R0.5 CCOC(=O)CCCC=C CHEBI:87299 [0,2,0,0,0,0|0,0,1]=3 247 B9R0.5 CC\C=C\CC(=O)OCC CHEBI:87560 [0,2,0,0,0,0|0,0,1]=3 248 B9R0.8 CC(C(=O)NC)SCCO CHEBI:38996 [0,2,0,0,0,0|2,0,0]=4 249 B9R0.8 CSCCC(C(=O)NO)N CHEBI:75415 [0,2,0,0,0,0|2,0,0]=4 250 B9R0.18 CCCOS(=O)OCCC CHEBI:132291 [0,2,0,0,0,0|2,0,0]=4 251 B9R0.34 CCCC(=O)OC(C)CC CHEBI:87318 [0,2,0,0,0,0|2,0,0]=4 252 B9R0.48 CCCC(=O)OCC(C)C CHEBI:87683 [0,2,0,0,0,0|2,0,0]=4 253 B9R0.23 CC(C)C[C@@H](C(=O)OC)N CHEBI:44075 [0,2,0,0,0,0|0,0,0]=2 254 B9R0.1 CCC(=O)OCCC(C)C CHEBI:87419 [0,2,0,0,0,0|1,0,0]=3 255 B9R0.1 COC(=O)CCCC(=O)O CHEBI:86396 [0,2,0,0,0,0|0,0,1]=3 256 B9R0.24 COC(=O)CCC(=O)CN CHEBI:724125 [0,2,0,0,0,0|0,0,1]=3 257 B9R0.24 COC(=O)CCC(=O)C[NH3+] CHEBI:60641 [0,2,0,0,0,0|0,0,1]=3 258 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [0,2,0,0,0,0|1,0,0]=3 259 B9R0.47 C(CCN)CC(=O)C(=O)O CHEBI:17534 [0,2,0,0,0,0|2,0,0]=4 260 B9R0.47 C(CCO)CC(=O)C(=O)O CHEBI:28028 [0,2,0,0,0,0|2,0,0]=4 261 B9R0.47 C(CC[NH3+])CC(=O)C(=O)[O-] CHEBI:58183 [0,2,0,0,0,0|2,0,0]=4 262 B9R0.47 CC(=C)C(=O)OCCOC CHEBI:53360 [0,2,0,0,0,0|2,0,0]=4 263 B9R0.47 CSCCCC(=O)C(=O)O CHEBI:50260 [0,2,0,0,0,0|2,0,0]=4 264 B9R0.47 CSCCCC(=O)C(=O)[O-] CHEBI:58815 [0,2,0,0,0,0|2,0,0]=4 265 B9R0.7 CC(COC(=O)C(=C)C)O CHEBI:53440 [0,2,0,0,0,0|2,0,0]=4 266 B9R0.42 CCC(CC(=O)C(=O)O)O CHEBI:27530 [0,2,0,0,0,0|2,0,0]=4 267 B9R0.42 CCC(CC(=O)C(=O)[O-])O CHEBI:53800 [0,2,0,0,0,0|2,0,0]=4 268 B9R0.42 CC[C@@H](CC(=O)C(=O)O)O CHEBI:73151 [0,2,0,0,0,0|2,0,0]=4 269 B9R0.42 CC[C@@H](CC(=O)C(=O)[O-])O CHEBI:73142 [0,2,0,0,0,0|2,0,0]=4 270 B9R0.42 COC(=O)C[C@H](C(=O)O)N CHEBI:87437 [0,2,0,0,0,0|1,0,1]=4 271 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [1,0,0,1,0,0|2,0,0]=4 272 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [1,0,0,1,0,0|2,0,0]=4 273 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [1,0,0,1,0,0|2,0,0]=4 274 B7R1.3 C1CC=CC(=O)C1 CHEBI:15977 [1,0,0,1,0,0|1,0,1]=4 275 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [1,0,0,1,0,0|1,0,0]=3 276 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [1,0,0,1,0,0|1,0,0]=3 277 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [1,0,0,1,0,0|0,0,0]=2 278 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [1,0,0,1,0,0|2,0,0]=4 279 B7R1.4 CN1CCCC1=O CHEBI:7307 [1,0,0,1,0,0|1,0,0]=3 280 B7R1.22 COC(=O)C1CC1 CHEBI:131412 [1,0,0,1,0,0|0,0,0]=2 281 B7R1.12 CC(=O)C1CC1=C CHEBI:131398 [1,0,0,1,0,0|0,0,2]=4 282 B7R1.14 C1CCS(=O)(=O)C1 CHEBI:74794 [1,0,0,1,0,0|1,0,1]=4 283 B7R1.18 C1CNC1C(=O)O CHEBI:38108 [1,0,0,1,0,0|1,0,0]=3 284 B7R1.18 C1CN[C@@H]1C(=O)O CHEBI:6198 [1,0,0,1,0,0|1,0,0]=3 285 B7R1.18 C1CN[C@H]1C(=O)O CHEBI:38109 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.24 C1CCCNCC1 CHEBI:32616 [1,0,0,1,0,0|1,0,1]=4 287 B7R1.24 C1CCCOCC1 CHEBI:49106 [1,0,0,1,0,0|0,0,1]=3 288 B9R1.7 CCOC1CCC(=O)O1 CHEBI:87307 [0,1,0,1,0,0|2,0,0]=4 289 B9R1.12 CCCCC1CCCO1 CHEBI:39028 [0,1,0,1,0,0|1,0,1]=4 290 B9R1.48 C1CCC(=O)OC(C1)O CHEBI:17075 [0,1,0,1,0,0|0,0,0]=2 291 B9R1.5 C1CCNC(=O)C(C1)N CHEBI:19471 [0,1,0,1,0,0|1,0,0]=3 292 B9R1.5 C1CCNC(=O)[C@@H](C1)N CHEBI:29090 [0,1,0,1,0,0|1,0,0]=3 293 B9R1.5 C1CCNC(=O)[C@@H](C1)[NH3+] CHEBI:58609 [0,1,0,1,0,0|1,0,0]=3 294 B9R1.5 C1CCNC(=O)[C@H](C1)N CHEBI:17342 [0,1,0,1,0,0|1,0,0]=3 295 B9R1.5 C1CCNC(=O)[C@H](C1)[NH3+] CHEBI:58113 [0,1,0,1,0,0|1,0,0]=3 296 B9R1.5 C1CCOC(=O)C(C1)O CHEBI:31046 [0,1,0,1,0,0|0,0,0]=2 297 B9R1.5 CC1CCCCOC1=O CHEBI:663 [0,1,0,1,0,0|0,0,0]=2 298 B9R1.6 CC(=O)C1=NCCCC1 CHEBI:59533 [0,1,0,1,0,0|2,0,0]=4 299 B9R1.35 CC(C1CC(=O)OC1)O CHEBI:87296 [0,1,0,1,0,0|0,0,0]=2 300 B9R1.138 CC1(CCC(=O)N1C)C CHEBI:43533 [0,1,0,1,0,0|1,0,0]=3 301 B9R2.7 C1CS[C@H]2N1C(=O)C2 CHEBI:35991 [0,0,0,2,0,0|2,0,0]=4