0 B6R0.6 C(CC=O)CC=O CHEBI:64276 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.6 C(CCN)CCN CHEBI:18127 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.6 C(CCN)CCN CHEBI:64701 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.6 C(CCNO)CN CHEBI:50435 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.6 C(CCl)NCCCl CHEBI:37599 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.6 C(CCl)SCCCl CHEBI:25434 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.6 C(CNCCN)N CHEBI:30629 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.6 C(CNCCN)N CHEBI:3814 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.6 C(CNCCN)N CHEBI:59602 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.6 C(CO)NCCO CHEBI:28123 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.6 C(CO)[NH2+]CCO CHEBI:63877 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.6 C(COCCN)N CHEBI:53541 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.6 C(COCCO)O CHEBI:46807 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.6 C(CSCCO)O CHEBI:75184 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.6 CCCCCC=O CHEBI:88528 [0,0,0,0,0,0|0,0,2]=2 16 B6R0.6 CCCCCCC CHEBI:43098 [0,0,0,0,0,0|1,0,0]=1 17 B6R0.6 CCCCCCN CHEBI:5712 [0,0,0,0,0,0|1,0,0]=1 18 B6R0.6 CCCCCCO CHEBI:87393 [0,0,0,0,0,0|0,0,0]=0 19 B6R0.6 CCCCN=C=O CHEBI:136519 [0,0,0,0,0,0|1,0,2]=3 20 B6R0.6 CCCCN=C=S CHEBI:50534 [0,0,0,0,0,0|1,1,1]=3 21 B6R0.6 CCCCNC=O CHEBI:84287 [0,0,0,0,0,0|1,0,2]=3 22 B6R0.6 CCC\C=C/C=O CHEBI:18554 [0,0,0,0,0,0|0,0,4]=4 23 B6R0.6 CCC\C=C\C=O CHEBI:19591 [0,0,0,0,0,0|0,0,4]=4 24 B6R0.6 CCC\C=C\C=O CHEBI:28913 [0,0,0,0,0,0|0,0,4]=4 25 B6R0.6 CCOCCCO CHEBI:87489 [0,0,0,0,0,0|1,0,0]=1 26 B6R0.6 CC\C=C/CC=O CHEBI:23292 [0,0,0,0,0,0|0,0,4]=4 27 B6R0.6 CC\C=C/CCO CHEBI:28857 [0,0,0,0,0,0|0,0,2]=2 28 B6R0.6 CC\C=C\CC=O CHEBI:20030 [0,0,0,0,0,0|0,0,4]=4 29 B6R0.6 CNCCCCN CHEBI:17166 [0,0,0,0,0,0|2,0,0]=2 30 B6R0.6 CSCC\C=N\O CHEBI:50706 [0,0,0,0,0,0|2,0,1]=3 31 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [0,0,0,0,0,0|2,0,0]=2 32 B5R0.2 C(C#CCO)O CHEBI:16413 [1,0,0,0,0,0|1,0,2]=4 33 B5R0.2 C(CC=O)CN CHEBI:17769 [1,0,0,0,0,0|1,0,2]=4 34 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [1,0,0,0,0,0|1,0,2]=4 35 B5R0.2 C(CCCl)CO CHEBI:87310 [1,0,0,0,0,0|1,0,0]=2 36 B5R0.2 C(CCN)CN CHEBI:17148 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.2 C(CCO)CO CHEBI:41189 [1,0,0,0,0,0|1,0,0]=2 38 B5R0.2 C(CC[NH3+])C[NH3+] CHEBI:326268 [1,0,0,0,0,0|2,0,0]=3 39 B5R0.2 CCCCC=C CHEBI:24579 [1,0,0,0,0,0|0,0,2]=3 40 B5R0.2 CCCCC=O CHEBI:84069 [1,0,0,0,0,0|0,0,2]=3 41 B5R0.2 CCCCCC CHEBI:29021 [1,0,0,0,0,0|0,0,0]=1 42 B5R0.2 CCCCCN CHEBI:74848 [1,0,0,0,0,0|1,0,0]=2 43 B5R0.2 CCCCCO CHEBI:44884 [1,0,0,0,0,0|0,0,0]=1 44 B5R0.2 CCCCNC CHEBI:59019 [1,0,0,0,0,0|1,0,0]=2 45 B5R0.2 CCC\C=N\O CHEBI:59012 [1,0,0,0,0,0|1,0,1]=3 46 B5R0.2 CCOCCO CHEBI:46788 [1,0,0,0,0,0|1,0,0]=2 47 B5R0.2 CCOOCC CHEBI:35929 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.2 CCSCCS CHEBI:38625 [1,0,0,0,0,0|1,1,0]=3 49 B5R0.2 COCCOC CHEBI:42263 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.2 CSCCC=O CHEBI:49017 [1,0,0,0,0,0|1,0,2]=4 51 B5R0.2 CSCCCN CHEBI:16696 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.2 CSCCCO CHEBI:49019 [1,0,0,0,0,0|1,0,0]=2 53 B5R0.2 CSCCC[NH3+] CHEBI:57866 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.2 CSC\C=N\O CHEBI:50716 [1,0,0,0,0,0|2,0,1]=4 55 B7R0.1 C(CCCN)CCN CHEBI:39618 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.1 C(CCCO)CCO CHEBI:43078 [0,1,0,0,0,0|0,0,0]=1 57 B7R0.1 C(CCN)CCNO CHEBI:50440 [0,1,0,0,0,0|1,0,0]=2 58 B7R0.1 C(CN)CNCCS CHEBI:72583 [0,1,0,0,0,0|1,1,0]=3 59 B7R0.1 C(CO)CSCCO CHEBI:87679 [0,1,0,0,0,0|1,0,0]=2 60 B7R0.1 C(CSSCCN)N CHEBI:78757 [0,1,0,0,0,0|3,0,0]=4 61 B7R0.1 C(CSSCCO)O CHEBI:43136 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.1 CCCCCCC=C CHEBI:46708 [0,1,0,0,0,0|1,0,0]=2 63 B7R0.1 CCCCCCCC CHEBI:17590 [0,1,0,0,0,0|1,0,0]=2 64 B7R0.1 CCCCCON=O CHEBI:55344 [0,1,0,0,0,0|1,0,1]=3 65 B7R0.1 CCCCOCCO CHEBI:63921 [0,1,0,0,0,0|0,0,0]=1 66 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [0,1,0,0,0,0|0,0,3]=4 67 B7R0.1 CCCSSCCC CHEBI:45758 [0,1,0,0,0,0|2,0,0]=3 68 B7R0.1 CCNCCNCC CHEBI:182290 [0,1,0,0,0,0|2,0,0]=3 69 B7R0.1 COCCOCCO CHEBI:44836 [0,1,0,0,0,0|1,0,0]=2 70 B7R0.1 CSCCC\C=N\O CHEBI:50705 [0,1,0,0,0,0|1,0,1]=3 71 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [0,1,0,0,0,0|1,0,2]=4 72 B7R0.3 CCCCC(=O)CC CHEBI:50139 [0,1,0,0,0,0|1,0,1]=3 73 B7R0.3 CCOCC(=O)CO CHEBI:37552 [0,1,0,0,0,0|1,0,1]=3 74 B7R0.3 COC(=O)CCCN CHEBI:42955 [0,1,0,0,0,0|2,0,1]=4 75 B7R0.3 CO\N=C\C(CO)O CHEBI:131415 [0,1,0,0,0,0|2,0,1]=4 76 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [0,1,0,0,0,0|0,0,3]=4 77 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [0,1,0,0,0,0|1,0,2]=4 78 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [0,1,0,0,0,0|1,0,1]=3 79 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [0,1,0,0,0,0|1,0,2]=4 80 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [0,1,0,0,0,0|1,0,1]=3 81 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [0,1,0,0,0,0|1,0,2]=4 82 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [0,1,0,0,0,0|1,0,1]=3 83 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [0,1,0,0,0,0|1,0,1]=3 84 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [0,1,0,0,0,0|1,0,2]=4 85 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [0,1,0,0,0,0|1,0,2]=4 86 B7R0.4 CC(=O)NCCCN CHEBI:35414 [0,1,0,0,0,0|2,0,1]=4 87 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.4 CC(C)CCOC=O CHEBI:31726 [0,1,0,0,0,0|1,0,2]=4 89 B7R0.4 CC(C)CCON=O CHEBI:2691 [0,1,0,0,0,0|2,0,1]=4 90 B7R0.4 CCCCCC(=O)C CHEBI:5672 [0,1,0,0,0,0|0,0,2]=3 91 B7R0.4 CCCCCC(=O)O CHEBI:30776 [0,1,0,0,0,0|0,0,1]=2 92 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [0,1,0,0,0,0|0,0,2]=3 93 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [0,1,0,0,0,0|0,0,2]=3 94 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [0,1,0,0,0,0|0,0,0]=1 95 B7R0.4 CCCCOC(=O)C CHEBI:31328 [0,1,0,0,0,0|1,0,2]=4 96 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [0,1,0,0,0,0|0,0,3]=4 97 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [0,1,0,0,0,0|0,0,3]=4 98 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [0,1,0,0,0,0|0,0,3]=4 99 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [0,1,0,0,0,0|0,0,3]=4 100 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [0,1,0,0,0,0|0,0,3]=4 101 B7R0.4 CNCCCC(=O)O CHEBI:37755 [0,1,0,0,0,0|1,0,1]=3 102 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [0,1,0,0,0,0|1,0,2]=4 103 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [0,1,0,0,0,0|1,0,2]=4 104 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [0,1,0,0,0,0|0,0,3]=4 105 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [0,1,0,0,0,0|0,0,3]=4 106 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [0,1,0,0,0,0|0,0,3]=4 107 B7R0.7 C(CO)C(CCO)O CHEBI:131187 [0,1,0,0,0,0|1,0,0]=2 108 B7R0.7 CCCC(C)CCC CHEBI:67193 [0,1,0,0,0,0|1,0,0]=2 109 B7R0.7 CCCC(CCO)S CHEBI:77690 [0,1,0,0,0,0|0,0,0]=1 110 B7R0.7 CN(CCCl)CCCl CHEBI:28925 [0,1,0,0,0,0|3,0,0]=4 111 B7R0.7 CN(CCCl)CCCl CHEBI:55368 [0,1,0,0,0,0|3,0,0]=4 112 B7R1.1 C1CC(NC1)CN CHEBI:50468 [0,0,0,1,0,0|2,0,0]=3 113 B7R1.1 C1CC(NC1)CO CHEBI:59652 [0,0,0,1,0,0|1,0,0]=2 114 B7R1.1 C1C[C@@H](NC1)CN CHEBI:50470 [0,0,0,1,0,0|2,0,0]=3 115 B7R1.1 C1C[C@@H](NC1)CO CHEBI:84258 [0,0,0,1,0,0|1,0,0]=2 116 B7R1.1 C1C[C@H](NC1)CN CHEBI:44632 [0,0,0,1,0,0|2,0,0]=3 117 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [0,0,0,1,0,0|0,0,2]=3 118 B7R1.3 C1CCC(CC1)Cl CHEBI:39156 [0,0,0,1,0,0|1,0,0]=2 119 B7R1.3 C1CCC(CC1)N CHEBI:15773 [0,0,0,1,0,0|1,0,0]=2 120 B7R1.3 C1CCC(CC1)O CHEBI:18099 [0,0,0,1,0,0|0,0,0]=1 121 B7R1.3 C1CCC(CC1)[NH3+] CHEBI:42939 [0,0,0,1,0,0|1,0,0]=2 122 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [0,0,0,1,0,0|1,0,2]=4 123 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [0,0,0,1,0,0|1,0,1]=3 124 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [0,0,0,1,0,0|1,0,2]=4 125 B7R1.4 CN1CCCC1=O CHEBI:7307 [0,0,0,1,0,0|1,0,2]=4 126 B7R1.5 CCC[C@H]1[C@H](O1)C CHEBI:84216 [0,0,0,1,0,0|2,0,0]=3 127 B7R1.24 C1CCCNCC1 CHEBI:32616 [0,0,0,1,0,0|1,0,0]=2 128 B7R1.24 C1CCCOCC1 CHEBI:49106 [0,0,0,1,0,0|0,0,0]=1 129 B4R0.2 C#CCCO CHEBI:27444 [2,0,0,0,0,0|0,0,2]=4 130 B4R0.2 C(CN)CN CHEBI:15725 [2,0,0,0,0,0|2,0,0]=4 131 B4R0.2 C(CN)CN CHEBI:35411 [2,0,0,0,0,0|2,0,0]=4 132 B4R0.2 C(CN)CS CHEBI:38933 [2,0,0,0,0,0|1,1,0]=4 133 B4R0.2 C(CO)C=O CHEBI:17871 [2,0,0,0,0,0|1,0,1]=4 134 B4R0.2 C(CO)CO CHEBI:16109 [2,0,0,0,0,0|1,0,0]=3 135 B4R0.2 C(CO)NN CHEBI:50098 [2,0,0,0,0,0|2,0,0]=4 136 B4R0.2 C(CS)CS CHEBI:44864 [2,0,0,0,0,0|1,1,0]=4 137 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:57484 [2,0,0,0,0,0|2,0,0]=4 138 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:70977 [2,0,0,0,0,0|2,0,0]=4 139 B4R0.2 CCCC#N CHEBI:51937 [2,0,0,0,0,0|1,0,1]=4 140 B4R0.2 CCCC=O CHEBI:15743 [2,0,0,0,0,0|0,0,2]=4 141 B4R0.2 CCCCC CHEBI:37830 [2,0,0,0,0,0|0,0,0]=2 142 B4R0.2 CCCCN CHEBI:43799 [2,0,0,0,0,0|1,0,0]=3 143 B4R0.2 CCCCO CHEBI:28885 [2,0,0,0,0,0|0,0,0]=2 144 B4R0.2 CCCC[SnH3] CHEBI:22966 [2,0,0,0,0,0|1,0,0]=3 145 B4R0.2 CCCSO CHEBI:91018 [2,0,0,0,0,0|1,0,0]=3 146 B4R0.2 CCNCC CHEBI:85259 [2,0,0,0,0,0|1,0,0]=3 147 B4R0.2 CCOCC CHEBI:35702 [2,0,0,0,0,0|1,0,0]=3 148 B4R0.2 CCSCC CHEBI:27710 [2,0,0,0,0,0|1,0,0]=3 149 B4R0.2 CCSCS CHEBI:38829 [2,0,0,0,0,0|1,1,0]=4 150 B4R0.2 CC[NH2+]CC CHEBI:132181 [2,0,0,0,0,0|1,0,0]=3 151 B4R0.2 CC[Zn]CC CHEBI:51496 [2,0,0,0,0,0|1,0,0]=3 152 B4R0.2 CNCCO CHEBI:21763 [2,0,0,0,0,0|1,0,0]=3 153 B4R0.2 COCCO CHEBI:46790 [2,0,0,0,0,0|1,0,0]=3 154 B4R0.2 COCOC CHEBI:48341 [2,0,0,0,0,0|2,0,0]=4 155 B4R0.2 CSCCO CHEBI:63861 [2,0,0,0,0,0|1,0,0]=3 156 B4R0.2 C\C=C\CO CHEBI:62891 [2,0,0,0,0,0|0,0,2]=4 157 B4R0.2 [Li]CCCC CHEBI:51469 [2,0,0,0,0,0|1,0,0]=3 158 B6R0.1 C(CO)C(CO)O CHEBI:88063 [1,1,0,0,0,0|1,0,0]=3 159 B6R0.1 C=C(CCO)CO CHEBI:131368 [1,1,0,0,0,0|1,0,1]=4 160 B6R0.1 CCC(=O)OCC CHEBI:41330 [1,1,0,0,0,0|1,0,1]=4 161 B6R0.1 CCC(C)CCO CHEBI:87381 [1,1,0,0,0,0|0,0,0]=2 162 B6R0.1 CCC(C)\C=N/O CHEBI:61136 [1,1,0,0,0,0|1,0,1]=4 163 B6R0.1 CCC(C)\C=N\O CHEBI:61134 [1,1,0,0,0,0|1,0,1]=4 164 B6R0.1 CCC(C)\C=N\O CHEBI:61135 [1,1,0,0,0,0|1,0,1]=4 165 B6R0.1 CCCC(C#N)N CHEBI:77400 [1,1,0,0,0,0|1,0,1]=4 166 B6R0.1 CCS(=O)CCO CHEBI:38736 [1,1,0,0,0,0|1,0,0]=3 167 B6R0.1 COCC(=O)CO CHEBI:37551 [1,1,0,0,0,0|1,0,1]=4 168 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [1,1,0,0,0,0|1,0,1]=4 169 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [1,1,0,0,0,0|1,0,1]=4 170 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [1,1,0,0,0,0|1,0,1]=4 171 B6R0.4 C(C[N+](=O)[O-])CO CHEBI:49042 [1,1,0,0,0,0|2,0,0]=4 172 B6R0.4 CC(=O)NCCO CHEBI:74687 [1,1,0,0,0,0|1,0,1]=4 173 B6R0.4 CC(C)CCC=O CHEBI:17998 [1,1,0,0,0,0|0,0,2]=4 174 B6R0.4 CC(C)CCCO CHEBI:63910 [1,1,0,0,0,0|0,0,0]=2 175 B6R0.4 CC(C)NCCN CHEBI:84288 [1,1,0,0,0,0|2,0,0]=4 176 B6R0.4 CCCCC(=O)N CHEBI:16459 [1,1,0,0,0,0|0,0,2]=4 177 B6R0.4 CCCCC(=O)O CHEBI:17418 [1,1,0,0,0,0|0,0,1]=3 178 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [1,1,0,0,0,0|0,0,2]=4 179 B6R0.4 CCCCN(C)C CHEBI:59023 [1,1,0,0,0,0|1,0,0]=3 180 B6R0.4 CCCOC(=O)C CHEBI:40116 [1,1,0,0,0,0|1,0,1]=4 181 B6R0.4 CCNCC(=O)O CHEBI:15620 [1,1,0,0,0,0|1,0,1]=4 182 B6R0.4 CSCCC(=O)O CHEBI:1438 [1,1,0,0,0,0|1,0,1]=4 183 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [0,2,0,0,0,0|0,0,1]=3 184 B8R0.1 CCCSS(=O)CCC CHEBI:91021 [0,2,0,0,0,0|2,0,0]=4 185 B8R0.4 C(CCNCCN)CN CHEBI:44736 [0,2,0,0,0,0|1,0,0]=3 186 B8R0.4 C(CN)CNCCCN CHEBI:16841 [0,2,0,0,0,0|1,0,0]=3 187 B8R0.4 C(C[NH3+])C[NH2+]CCC[NH3+] CHEBI:57920 [0,2,0,0,0,0|1,0,0]=3 188 B8R0.4 CCCCCCCC=C CHEBI:77443 [0,2,0,0,0,0|1,0,0]=3 189 B8R0.4 CCCCCCCC=O CHEBI:17935 [0,2,0,0,0,0|0,0,1]=3 190 B8R0.4 CCCCCCCCC CHEBI:32892 [0,2,0,0,0,0|1,0,0]=3 191 B8R0.4 CCCCCCCCN CHEBI:7728 [0,2,0,0,0,0|1,0,0]=3 192 B8R0.4 CCCCCCCCO CHEBI:16188 [0,2,0,0,0,0|0,0,0]=2 193 B8R0.4 CCCCCCN=C=O CHEBI:59058 [0,2,0,0,0,0|0,0,1]=3 194 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [0,2,0,0,0,0|0,0,2]=4 195 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [0,2,0,0,0,0|0,0,2]=4 196 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [0,2,0,0,0,0|1,0,0]=3 197 B8R0.4 CCOCCOCCO CHEBI:40572 [0,2,0,0,0,0|0,0,0]=2 198 B8R0.4 COCCOCCOC CHEBI:46784 [0,2,0,0,0,0|1,0,0]=3 199 B8R0.4 CSCCCC\C=N\O CHEBI:50700 [0,2,0,0,0,0|0,0,1]=3 200 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [0,2,0,0,0,0|0,0,2]=4 201 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [0,2,0,0,0,0|0,0,1]=3 202 B8R0.6 CCCCCC(C=C)O CHEBI:34118 [0,2,0,0,0,0|0,0,0]=2 203 B8R0.6 CCCCCC(CC)O CHEBI:80945 [0,2,0,0,0,0|0,0,0]=2 204 B8R0.6 CCCCC[C@@H](C=C)O CHEBI:46735 [0,2,0,0,0,0|0,0,0]=2 205 B8R0.6 CCCCC[C@H](C=C)O CHEBI:39932 [0,2,0,0,0,0|0,0,0]=2 206 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [0,2,0,0,0,0|0,0,1]=3 207 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [0,2,0,0,0,0|0,0,2]=4 208 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [0,2,0,0,0,0|0,0,1]=3 209 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [0,2,0,0,0,0|0,0,1]=3 210 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [0,2,0,0,0,0|0,0,1]=3 211 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [0,2,0,0,0,0|0,0,1]=3 212 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [0,2,0,0,0,0|0,0,2]=4 213 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [0,2,0,0,0,0|0,0,2]=4 214 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [0,2,0,0,0,0|0,0,1]=3 215 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [0,2,0,0,0,0|0,0,2]=4 216 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [0,2,0,0,0,0|0,0,2]=4 217 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [0,2,0,0,0,0|1,0,1]=4 218 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [0,2,0,0,0,0|1,0,1]=4 219 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [0,2,0,0,0,0|1,0,1]=4 220 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [0,2,0,0,0,0|0,0,1]=3 221 B8R0.7 CC(COCCOC)N CHEBI:63044 [0,2,0,0,0,0|1,0,0]=3 222 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [0,2,0,0,0,0|0,0,1]=3 223 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [0,2,0,0,0,0|0,0,0]=2 224 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [0,2,0,0,0,0|0,0,1]=3 225 B8R0.7 CCCCCCC(C)O CHEBI:37869 [0,2,0,0,0,0|0,0,0]=2 226 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [0,2,0,0,0,0|0,0,0]=2 227 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [0,2,0,0,0,0|0,0,0]=2 228 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [0,2,0,0,0,0|0,0,2]=4 229 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [0,2,0,0,0,0|0,0,2]=4 230 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [0,2,0,0,0,0|0,0,2]=4 231 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [0,2,0,0,0,0|0,0,2]=4 232 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [0,2,0,0,0,0|0,0,2]=4 233 B8R0.3 C(C=O)C(C(CO)O)O CHEBI:131350 [0,2,0,0,0,0|1,0,1]=4 234 B8R0.3 C(C=O)[C@@H]([C@@H](CO)O)O CHEBI:28816 [0,2,0,0,0,0|1,0,1]=4 235 B8R0.3 C(C=O)[C@H]([C@H](CO)O)O CHEBI:27816 [0,2,0,0,0,0|1,0,1]=4 236 B8R0.8 C(CC(C(=O)O)N)CN CHEBI:18257 [0,2,0,0,0,0|1,0,1]=4 237 B8R0.8 C(CC(C(=O)O)[NH3+])C[NH3+] CHEBI:46913 [0,2,0,0,0,0|1,0,1]=4 238 B8R0.8 C(C[C@@H](C(=O)O)N)CN CHEBI:15729 [0,2,0,0,0,0|1,0,1]=4 239 B8R0.8 C(C[C@@H](C(=O)O)[NH3+])C[NH3+] CHEBI:44667 [0,2,0,0,0,0|1,0,1]=4 240 B8R0.8 C(C[C@H](C(=O)O)N)CN CHEBI:16176 [0,2,0,0,0,0|1,0,1]=4 241 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [0,2,0,0,0,0|0,0,2]=4 242 B8R0.8 CCCCC(C(=O)O)N CHEBI:36405 [0,2,0,0,0,0|0,0,1]=3 243 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [0,2,0,0,0,0|0,0,1]=3 244 B8R0.8 CCCCC(C(=O)[O-])O CHEBI:133738 [0,2,0,0,0,0|0,0,2]=4 245 B8R0.8 CCCC[C@@H](C(=O)O)N CHEBI:18347 [0,2,0,0,0,0|0,0,1]=3 246 B8R0.8 CCCC[C@@H](C(=O)[O-])N CHEBI:21203 [0,2,0,0,0,0|0,0,2]=4 247 B8R0.8 CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58455 [0,2,0,0,0,0|0,0,2]=4 248 B8R0.8 CCCC[C@H](C(=O)O)N CHEBI:42101 [0,2,0,0,0,0|0,0,1]=3 249 B8R0.8 CSCCC(C(=O)O)N CHEBI:16811 [0,2,0,0,0,0|1,0,1]=4 250 B8R0.8 CSCCC(C(=O)O)[NH3+] CHEBI:32646 [0,2,0,0,0,0|1,0,1]=4 251 B8R0.8 CSCC[C@@H](C(=O)O)N CHEBI:16643 [0,2,0,0,0,0|1,0,1]=4 252 B8R0.8 CSCC[C@@H](C(=O)O)[NH3+] CHEBI:32632 [0,2,0,0,0,0|1,0,1]=4 253 B8R0.8 CSCC[C@H](C(=O)O)N CHEBI:16867 [0,2,0,0,0,0|1,0,1]=4 254 B8R0.8 CSCC[C@H](C(=O)O)[NH3+] CHEBI:32638 [0,2,0,0,0,0|1,0,1]=4 255 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [0,2,0,0,0,0|0,0,2]=4 256 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [0,2,0,0,0,0|0,0,2]=4 257 B8R0.8 C[Se]CCC(C(=O)O)N CHEBI:27585 [0,2,0,0,0,0|1,0,1]=4 258 B8R0.8 C[Se]CC[C@@H](C(=O)O)N CHEBI:30021 [0,2,0,0,0,0|1,0,1]=4 259 B8R0.8 C[Se]CC[C@H](C(=O)O)N CHEBI:30022 [0,2,0,0,0,0|1,0,1]=4 260 B8R0.9 CC(C)CCC(=NO)C CHEBI:131376 [0,2,0,0,0,0|1,0,1]=4 261 B8R0.9 CC(CO)OCC(C)O CHEBI:53262 [0,2,0,0,0,0|1,0,0]=3 262 B8R0.11 CCCCC(CC)C=O CHEBI:87809 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.11 CCCCC(CC)CO CHEBI:16011 [0,2,0,0,0,0|0,0,0]=2 264 B8R0.19 C(C(CO)O)C(CO)O CHEBI:111506 [0,2,0,0,0,0|1,0,0]=3 265 B8R0.5 CCCC(=O)CC(=O)O CHEBI:28422 [0,2,0,0,0,0|0,0,2]=4 266 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [0,2,0,0,0,0|0,0,1]=3 267 B8R0.5 CCCC(CC(=O)[O-])O CHEBI:20070 [0,2,0,0,0,0|0,0,2]=4 268 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [0,2,0,0,0,0|0,0,1]=3 269 B8R0.5 CCOC(=O)CC(C)O CHEBI:87685 [0,2,0,0,0,0|1,0,1]=4 270 B8R0.5 CCOC(=O)C[C@@H](C)O CHEBI:28707 [0,2,0,0,0,0|1,0,1]=4 271 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [0,2,0,0,0,0|0,0,2]=4 272 B8R0.28 CC(CCC=C(C)C)O CHEBI:15833 [0,2,0,0,0,0|0,0,2]=4 273 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [0,2,0,0,0,0|0,0,1]=3 274 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [0,2,0,0,0,0|0,0,2]=4 275 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [0,2,0,0,0,0|0,0,1]=3 276 B8R0.22 CCCN(CCC)C=O CHEBI:88185 [0,2,0,0,0,0|2,0,0]=4 277 B8R0.22 CCN(CCO)CCCl CHEBI:131420 [0,2,0,0,0,0|2,0,0]=4 278 B8R0.22 CCN(CCO)CCO CHEBI:132187 [0,2,0,0,0,0|2,0,0]=4 279 B6R1.1 C1CCC=CC1 CHEBI:36404 [1,0,0,1,0,0|0,0,2]=4 280 B6R1.1 C1CCCCC1 CHEBI:29005 [1,0,0,1,0,0|0,0,0]=2 281 B6R1.1 C1CCN=CC1 CHEBI:47858 [1,0,0,1,0,0|1,0,1]=4 282 B6R1.1 C1CCNCC1 CHEBI:18049 [1,0,0,1,0,0|1,0,0]=3 283 B6R1.1 C1CCOCC1 CHEBI:46941 [1,0,0,1,0,0|0,0,0]=2 284 B6R1.1 C1CCOOC1 CHEBI:48426 [1,0,0,1,0,0|1,0,0]=3 285 B6R1.1 C1CCSSC1 CHEBI:47844 [1,0,0,1,0,0|1,1,0]=4 286 B6R1.1 C1CC[NH2+]CC1 CHEBI:589779 [1,0,0,1,0,0|1,0,0]=3 287 B6R1.1 C1CNCCN1 CHEBI:28568 [1,0,0,1,0,0|2,0,0]=4 288 B6R1.1 C1COCCN1 CHEBI:34856 [1,0,0,1,0,0|1,0,0]=3 289 B6R1.1 C1COCCO1 CHEBI:47032 [1,0,0,1,0,0|1,0,0]=3 290 B6R1.1 C1COCOC1 CHEBI:46924 [1,0,0,1,0,0|1,0,0]=3 291 B6R1.1 C1COCSC1 CHEBI:87341 [1,0,0,1,0,0|1,0,0]=3 292 B6R1.1 C1CSCCN1 CHEBI:36392 [1,0,0,1,0,0|1,1,0]=4 293 B6R1.1 C1CSCCS1 CHEBI:540 [1,0,0,1,0,0|1,1,0]=4 294 B6R1.1 C1CSCSC1 CHEBI:47845 [1,0,0,1,0,0|1,1,0]=4 295 B6R1.1 C1OCOCO1 CHEBI:38043 [1,0,0,1,0,0|2,0,0]=4 296 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [1,0,0,1,0,0|1,0,1]=4 297 B6R1.2 C1CC(OC1)O CHEBI:19662 [1,0,0,1,0,0|1,0,0]=3 298 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [1,0,0,1,0,0|0,0,2]=4 299 B6R1.2 C1CCC(C1)O CHEBI:16133 [1,0,0,1,0,0|0,0,0]=2 300 B6R1.2 CC1=CCCO1 CHEBI:51677 [1,0,0,1,0,0|0,0,2]=4 301 B6R1.2 CC1=NCCC1 CHEBI:78856 [1,0,0,1,0,0|1,0,1]=4 302 B6R1.2 CC1=NCCO1 CHEBI:53614 [1,0,0,1,0,0|1,0,1]=4 303 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [1,0,0,1,0,0|1,0,1]=4 304 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [1,0,0,1,0,0|1,0,0]=3 305 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [1,0,0,1,0,0|1,0,0]=3 306 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [1,0,0,1,0,0|1,0,1]=4 307 B8R1.2 C#[N+]C1CCCCC1 CHEBI:58334 [0,1,0,1,0,0|1,0,0]=3 308 B8R1.2 C1CCN(CC1)N=O CHEBI:76324 [0,1,0,1,0,0|1,0,1]=4 309 B8R1.2 CCN1CCCCC1 CHEBI:39017 [0,1,0,1,0,0|1,0,0]=3 310 B8R1.2 CNC1CCCCC1 CHEBI:59018 [0,1,0,1,0,0|1,0,0]=3 311 B8R1.2 [C-]#[N+]C1CCCCC1 CHEBI:17966 [0,1,0,1,0,0|1,0,0]=3 312 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [0,1,0,1,0,0|0,0,1]=3 313 B8R1.5 C1CCC(C(C1)O)O CHEBI:24567 [0,1,0,1,0,0|0,0,0]=2 314 B8R1.5 C1CC[C@@H]([C@@H](C1)O)O CHEBI:32329 [0,1,0,1,0,0|0,0,0]=2 315 B8R1.5 C1CC[C@H]([C@@H](C1)O)O CHEBI:16931 [0,1,0,1,0,0|0,0,0]=2 316 B8R1.5 C1[C@@H]([C@H](CSS1)O)O CHEBI:42147 [0,1,0,1,0,0|2,0,0]=4 317 B8R1.5 C1[C@H]([C@@H](CSS1)O)O CHEBI:41837 [0,1,0,1,0,0|2,0,0]=4 318 B8R1.5 C1[C@H]([C@H](CSS1)O)O CHEBI:28059 [0,1,0,1,0,0|2,0,0]=4 319 B8R1.8 C1CCN(C1)CCO CHEBI:48293 [0,1,0,1,0,0|0,0,0]=2 320 B8R1.8 C1CC[NH+](C1)CCO CHEBI:48312 [0,1,0,1,0,0|0,0,0]=2 321 B8R1.8 COC[C@@H]1CCCN1 CHEBI:131426 [0,1,0,1,0,0|1,0,0]=3 322 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [0,1,0,1,0,0|0,0,2]=4 323 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [0,1,0,1,0,0|0,0,1]=3 324 B8R1.49 C1CCCC#CCC1 CHEBI:37815 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.49 C1CCCNCCC1 CHEBI:38792 [0,1,0,1,0,0|1,0,0]=3 326 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [0,1,0,1,0,0|1,0,0]=3 327 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [0,1,0,1,0,0|0,0,1]=3 328 B8R1.50 C1C(C(C(O1)O)O)O CHEBI:132185 [0,1,0,1,0,0|2,0,0]=4 329 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [0,1,0,1,0,0|0,0,1]=3 330 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [0,1,0,1,0,0|1,0,1]=4 331 B8R1.7 C1CC(OC1)C(Cl)Cl CHEBI:87308 [0,1,0,1,0,0|1,0,0]=3 332 B8R1.7 C1CC([NH2+]C1)C(=O)O CHEBI:32872 [0,1,0,1,0,0|1,0,1]=4 333 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [0,1,0,1,0,0|1,0,1]=4 334 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)O CHEBI:32868 [0,1,0,1,0,0|1,0,1]=4 335 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [0,1,0,1,0,0|1,0,1]=4 336 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)O CHEBI:32864 [0,1,0,1,0,0|1,0,1]=4 337 B8R1.7 CC(C)C1OCCO1 CHEBI:87317 [0,1,0,1,0,0|1,0,0]=3 338 B8R1.7 CC(C1CCCC1)O CHEBI:131340 [0,1,0,1,0,0|0,0,0]=2 339 B8R1.72 C[N+]1(CCCCC1)C CHEBI:81772 [0,1,0,1,0,0|2,0,0]=4 340 B8R1.72 C[N+]1(CCCCC1)C CHEBI:90548 [0,1,0,1,0,0|2,0,0]=4 341 B8R2.34 C1C[C@H]2C[C@@H]1C=C2 CHEBI:52286 [0,0,0,2,0,0|1,0,1]=4 342 B8R2.34 C1[C@H]2C[C@@H](C1)CC2 CHEBI:71546 [0,0,0,2,0,0|1,0,0]=3