0 B6R0.1 C(CO)C(CO)O CHEBI:88063 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.1 C=C(CCO)CO CHEBI:131368 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 CC(C[197Hg]Cl)OC CHEBI:59455 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.1 CCC(=O)OCC CHEBI:41330 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.1 CCC(C)CCO CHEBI:87381 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.1 CCC(C)\C=N/O CHEBI:61136 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 CCC(C)\C=N\O CHEBI:61134 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 CCC(C)\C=N\O CHEBI:61135 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 CCCC(C#N)N CHEBI:77400 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.1 CCS(=O)CCO CHEBI:38736 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.1 COCC(=O)CO CHEBI:37551 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 C(CN)C(=O)O CHEBI:16958 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 C(CO)C(=O)O CHEBI:33404 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 C(CS(=O)O)N CHEBI:16668 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 C(CS)C(=O)O CHEBI:44111 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CC(=C)CCO CHEBI:62898 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 CC(=O)CCO CHEBI:41268 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 CC(C)CC=O CHEBI:16638 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CC(C)CCN CHEBI:43689 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.1 CC(C)CCO CHEBI:15837 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.1 CC(C)CNO CHEBI:131928 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 CC(CCO)O CHEBI:52683 [1,0,0,0,0,0|1,0,0]=2 22 B5R0.1 CCCC(=O)C CHEBI:16472 [1,0,0,0,0,0|0,0,2]=3 23 B5R0.1 CCCC(=O)N CHEBI:50724 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.1 CCCC(=O)O CHEBI:30772 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [1,0,0,0,0,0|1,0,2]=4 26 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.1 CCCC(C)O CHEBI:77518 [1,0,0,0,0,0|0,0,0]=1 28 B5R0.1 CCC[N+](=O)[O-] CHEBI:76261 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CCNC(=O)C CHEBI:87370 [1,0,0,0,0,0|1,0,2]=4 30 B5R0.1 CCOC(=O)C CHEBI:27750 [1,0,0,0,0,0|1,0,2]=4 31 B5R0.1 CCOC(=O)O CHEBI:50849 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 CCOP(=O)O CHEBI:40926 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 CN(C)CCCl CHEBI:78153 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 CN(C)CCCl CHEBI:78155 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 CN(C)CCO CHEBI:271436 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.1 CNCC(=O)O CHEBI:15611 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 COCC(=O)O CHEBI:132098 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 CSCC(=O)O CHEBI:47870 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 C[C@@H](CCO)O CHEBI:52688 [1,0,0,0,0,0|1,0,0]=2 40 B5R0.1 C[C@H](CCO)O CHEBI:52687 [1,0,0,0,0,0|1,0,0]=2 41 B5R0.1 C[NH+](C)CCCl CHEBI:78154 [1,0,0,0,0,0|3,0,0]=4 42 B5R0.1 C[NH2+]CC(=O)O CHEBI:46842 [1,0,0,0,0,0|2,0,1]=4 43 B5R0.1 C[S+](C)CCO CHEBI:63035 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.2 C(CC=O)CN CHEBI:17769 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.2 C(CCCl)CO CHEBI:87310 [1,0,0,0,0,0|2,0,0]=3 47 B5R0.2 C(CCN)CN CHEBI:17148 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.2 C(CCO)CO CHEBI:41189 [1,0,0,0,0,0|2,0,0]=3 49 B5R0.2 C(CC[NH3+])C[NH3+] CHEBI:326268 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.2 CCCCC=C CHEBI:24579 [1,0,0,0,0,0|0,0,2]=3 51 B5R0.2 CCCCC=O CHEBI:84069 [1,0,0,0,0,0|1,0,1]=3 52 B5R0.2 CCCCCC CHEBI:29021 [1,0,0,0,0,0|0,0,0]=1 53 B5R0.2 CCCCCN CHEBI:74848 [1,0,0,0,0,0|1,0,0]=2 54 B5R0.2 CCCCCO CHEBI:44884 [1,0,0,0,0,0|1,0,0]=2 55 B5R0.2 CCCCNC CHEBI:59019 [1,0,0,0,0,0|1,0,0]=2 56 B5R0.2 CCC\C=N\O CHEBI:59012 [1,0,0,0,0,0|2,0,1]=4 57 B5R0.2 CCOCCO CHEBI:46788 [1,0,0,0,0,0|2,0,0]=3 58 B5R0.2 CCOOCC CHEBI:35929 [1,0,0,0,0,0|2,0,0]=3 59 B5R0.2 CCSCCS CHEBI:38625 [1,0,0,0,0,0|2,0,0]=3 60 B5R0.2 COCCOC CHEBI:42263 [1,0,0,0,0,0|2,0,0]=3 61 B5R0.2 CSCCC=O CHEBI:49017 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.2 CSCCCN CHEBI:16696 [1,0,0,0,0,0|2,0,0]=3 63 B5R0.2 CSCCCO CHEBI:49019 [1,0,0,0,0,0|2,0,0]=3 64 B5R0.2 CSCCC[NH3+] CHEBI:57866 [1,0,0,0,0,0|2,0,0]=3 65 B5R0.3 C(C(C=O)O)O CHEBI:15693 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.3 C(C(C=O)O)O CHEBI:5445 [1,0,0,0,0,0|2,0,1]=4 67 B5R0.3 C(C(CBr)Br)Br CHEBI:18859 [1,0,0,0,0,0|3,0,0]=4 68 B5R0.3 C(C(CBr)O)O CHEBI:18719 [1,0,0,0,0,0|2,0,0]=3 69 B5R0.3 C(C(CCl)O)Cl CHEBI:18917 [1,0,0,0,0,0|2,0,0]=3 70 B5R0.3 C(C(CCl)O)O CHEBI:18721 [1,0,0,0,0,0|2,0,0]=3 71 B5R0.3 C(C(CO)O)O CHEBI:17522 [1,0,0,0,0,0|2,0,0]=3 72 B5R0.3 C(C(CO)O)O CHEBI:17754 [1,0,0,0,0,0|2,0,0]=3 73 B5R0.3 C(C(CS)O)O CHEBI:74537 [1,0,0,0,0,0|2,0,0]=3 74 B5R0.3 C(C(CS)S)O CHEBI:64198 [1,0,0,0,0,0|2,1,0]=4 75 B5R0.3 C([C@@H](C=O)O)O CHEBI:27975 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.3 C([C@H](C=O)O)O CHEBI:17378 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.3 C([C@H](CCl)O)O CHEBI:18663 [1,0,0,0,0,0|2,0,0]=3 78 B5R0.3 C([C@H](CS)O)O CHEBI:45619 [1,0,0,0,0,0|2,0,0]=3 79 B5R0.3 CCC(=O)CC CHEBI:87755 [1,0,0,0,0,0|0,0,2]=3 80 B5R0.3 CCC(C)C#N CHEBI:61669 [1,0,0,0,0,0|2,0,1]=4 81 B5R0.3 CCC(C)C=O CHEBI:16182 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.3 CCC(C)CO CHEBI:48945 [1,0,0,0,0,0|2,0,0]=3 83 B5R0.3 CCC(C)NC CHEBI:84267 [1,0,0,0,0,0|2,0,0]=3 84 B5R0.3 CCC(CC)N CHEBI:84248 [1,0,0,0,0,0|1,0,0]=2 85 B5R0.3 CCC(CC)O CHEBI:77519 [1,0,0,0,0,0|0,0,0]=1 86 B5R0.3 CCC(CO)O CHEBI:52682 [1,0,0,0,0,0|1,0,0]=2 87 B5R0.3 CCC(C[SnH3])O CHEBI:22843 [1,0,0,0,0,0|1,0,0]=2 88 B5R0.3 CC[C@@H](C)CO CHEBI:50624 [1,0,0,0,0,0|2,0,0]=3 89 B5R0.3 CC[C@@H](CO)O CHEBI:52686 [1,0,0,0,0,0|1,0,0]=2 90 B5R0.3 CC[C@H](C)CO CHEBI:50625 [1,0,0,0,0,0|2,0,0]=3 91 B5R0.3 CC[C@H](CO)O CHEBI:52685 [1,0,0,0,0,0|1,0,0]=2 92 B7R0.2 C(C(CN)O)C(=O)O CHEBI:16080 [0,1,0,0,0,0|2,0,1]=4 93 B7R0.2 C(C(CN)O)C(=O)[O-] CHEBI:11955 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.2 C(C(CO)O)C(=O)O CHEBI:86371 [0,1,0,0,0,0|2,0,1]=4 95 B7R0.2 C(C(C[NH3+])O)C(=O)[O-] CHEBI:57630 [0,1,0,0,0,0|2,0,1]=4 96 B7R0.3 CCCCC(=O)CC CHEBI:50139 [0,1,0,0,0,0|0,0,2]=3 97 B7R0.3 CCOCC(=O)CO CHEBI:37552 [0,1,0,0,0,0|1,0,2]=4 98 B7R0.3 COC(=O)CCCN CHEBI:42955 [0,1,0,0,0,0|1,0,2]=4 99 B7R0.3 CO\N=C\C(CO)O CHEBI:131415 [0,1,0,0,0,0|2,0,1]=4 100 B7R0.5 C(CO)C(C(=O)O)O CHEBI:86348 [0,1,0,0,0,0|2,0,1]=4 101 B7R0.5 CC(C)C(C)CC=C CHEBI:87517 [0,1,0,0,0,0|1,0,2]=4 102 B7R0.5 CCCC(=O)C(=O)C CHEBI:87583 [0,1,0,0,0,0|0,0,3]=4 103 B7R0.5 CCCC(C(=O)O)N CHEBI:19475 [0,1,0,0,0,0|2,0,1]=4 104 B7R0.5 CCCC(C(=O)O)O CHEBI:60647 [0,1,0,0,0,0|1,0,1]=3 105 B7R0.5 CCCC(C(=O)[O-])O CHEBI:60630 [0,1,0,0,0,0|1,0,1]=3 106 B7R0.5 CCC[C@@H](C(=O)O)N CHEBI:18314 [0,1,0,0,0,0|2,0,1]=4 107 B7R0.5 CCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58441 [0,1,0,0,0,0|2,0,1]=4 108 B7R0.5 CCC[C@H](C(=O)O)N CHEBI:28804 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.5 CCOC(=O)C(C)C CHEBI:87303 [0,1,0,0,0,0|1,0,2]=4 110 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [0,1,0,0,0,0|1,0,2]=4 111 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [0,1,0,0,0,0|1,0,2]=4 112 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [0,1,0,0,0,0|1,0,2]=4 113 B7R0.5 CCOC(C)C(=O)C CHEBI:87526 [0,1,0,0,0,0|2,0,1]=4 114 B7R0.7 C(CO)C(CCO)O CHEBI:131187 [0,1,0,0,0,0|1,0,0]=2 115 B7R0.7 CCCC(C)CCC CHEBI:67193 [0,1,0,0,0,0|1,0,0]=2 116 B7R0.7 CCCC(CCO)S CHEBI:77690 [0,1,0,0,0,0|0,1,0]=2 117 B7R0.7 CCOP(=O)OCC CHEBI:41962 [0,1,0,0,0,0|2,0,1]=4 118 B7R0.7 CN(CCCl)CCCl CHEBI:28925 [0,1,0,0,0,0|3,0,0]=4 119 B7R0.7 CN(CCCl)CCCl CHEBI:55368 [0,1,0,0,0,0|3,0,0]=4 120 B7R0.10 C(C(C(=O)CO)O)O CHEBI:23958 [0,1,0,0,0,0|2,0,1]=4 121 B7R0.10 C(C(C(C=N)O)O)O CHEBI:111520 [0,1,0,0,0,0|2,0,1]=4 122 B7R0.10 C(C(C(CO)O)O)O CHEBI:48299 [0,1,0,0,0,0|2,0,0]=3 123 B7R0.10 C(C(C(CS)O)O)S CHEBI:18320 [0,1,0,0,0,0|2,0,0]=3 124 B7R0.10 C(C(C(CS)O)O)S CHEBI:25189 [0,1,0,0,0,0|2,0,0]=3 125 B7R0.10 C([C@@H](C(=O)CO)O)O CHEBI:27913 [0,1,0,0,0,0|2,0,1]=4 126 B7R0.10 C([C@@H]([C@@H](C=O)O)O)O CHEBI:21288 [0,1,0,0,0,0|2,0,1]=4 127 B7R0.10 C([C@@H]([C@H](C=O)O)O)O CHEBI:21405 [0,1,0,0,0,0|2,0,1]=4 128 B7R0.10 C([C@@H]([C@H](CO)O)O)O CHEBI:42090 [0,1,0,0,0,0|2,0,0]=3 129 B7R0.10 C([C@@H]([C@H](CS)O)O)S CHEBI:42106 [0,1,0,0,0,0|2,0,0]=3 130 B7R0.10 C([C@H](C(=O)CO)O)O CHEBI:16023 [0,1,0,0,0,0|2,0,1]=4 131 B7R0.10 C([C@H]([C@@H](C=O)O)O)O CHEBI:28587 [0,1,0,0,0,0|2,0,1]=4 132 B7R0.10 C([C@H]([C@@H](CO)O)O)O CHEBI:48300 [0,1,0,0,0,0|2,0,0]=3 133 B7R0.10 C([C@H]([C@@H](CS)O)O)S CHEBI:42170 [0,1,0,0,0,0|2,0,0]=3 134 B7R0.10 C([C@H]([C@H](C=O)O)O)O CHEBI:27904 [0,1,0,0,0,0|2,0,1]=4 135 B7R0.10 C([C@H]([C@H](CO)O)O)O CHEBI:17113 [0,1,0,0,0,0|2,0,0]=3 136 B7R0.10 C([C@H]([C@H](CS)O)O)S CHEBI:17456 [0,1,0,0,0,0|2,0,0]=3 137 B7R0.10 CCC(C(=O)CC)O CHEBI:18351 [0,1,0,0,0,0|0,0,1]=2 138 B7R0.10 CSC(=O)[C@@H](CO)O CHEBI:17163 [0,1,0,0,0,0|2,0,1]=4 139 B7R0.11 CCCC(C)(C)CC CHEBI:132182 [0,1,0,0,0,0|1,0,0]=2 140 B7R0.12 CCC(CC)CC=C CHEBI:87523 [0,1,0,0,0,0|1,0,2]=4 141 B7R0.12 CCCN(CC)CC CHEBI:88180 [0,1,0,0,0,0|2,0,0]=3 142 B7R0.12 CCN(CC)CCO CHEBI:52153 [0,1,0,0,0,0|3,0,0]=4 143 B7R1.1 C1CC(NC1)CN CHEBI:50468 [0,0,0,1,0,0|2,0,0]=3 144 B7R1.1 C1CC(NC1)CO CHEBI:59652 [0,0,0,1,0,0|2,0,0]=3 145 B7R1.1 C1C[C@@H](NC1)CN CHEBI:50470 [0,0,0,1,0,0|2,0,0]=3 146 B7R1.1 C1C[C@@H](NC1)CO CHEBI:84258 [0,0,0,1,0,0|2,0,0]=3 147 B7R1.1 C1C[C@H](NC1)CN CHEBI:44632 [0,0,0,1,0,0|2,0,0]=3 148 B7R1.2 CC1CCC(=C1)O CHEBI:111510 [0,0,0,1,0,0|0,0,2]=3 149 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [0,0,0,1,0,0|1,0,2]=4 150 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [0,0,0,1,0,0|1,0,2]=4 151 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [0,0,0,1,0,0|1,0,2]=4 152 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [0,0,0,1,0,0|0,0,2]=3 153 B7R1.3 C1CCC(CC1)Cl CHEBI:39156 [0,0,0,1,0,0|1,0,0]=2 154 B7R1.3 C1CCC(CC1)N CHEBI:15773 [0,0,0,1,0,0|1,0,0]=2 155 B7R1.3 C1CCC(CC1)O CHEBI:18099 [0,0,0,1,0,0|0,0,0]=1 156 B7R1.3 C1CCC(CC1)[NH3+] CHEBI:42939 [0,0,0,1,0,0|1,0,0]=2 157 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [0,0,0,1,0,0|1,0,2]=4 158 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [0,0,0,1,0,0|1,0,2]=4 159 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [0,0,0,1,0,0|1,0,2]=4 160 B7R1.4 CN1CCCC1=O CHEBI:7307 [0,0,0,1,0,0|1,0,2]=4 161 B7R1.5 CCC[C@H]1[C@H](O1)C CHEBI:84216 [0,0,0,1,0,0|0,0,0]=1 162 B7R1.22 COC(=O)C1CC1 CHEBI:131412 [0,0,0,1,0,0|1,0,2]=4 163 B4R0.1 CC(C)CN CHEBI:15997 [2,0,0,0,0,0|2,0,0]=4 164 B4R0.1 CC(C)CO CHEBI:46645 [2,0,0,0,0,0|2,0,0]=4 165 B4R0.1 CC(C)C[NH3+] CHEBI:57601 [2,0,0,0,0,0|2,0,0]=4 166 B4R0.1 CC(C)OC CHEBI:53505 [2,0,0,0,0,0|2,0,0]=4 167 B4R0.1 CC(C=O)O CHEBI:18419 [2,0,0,0,0,0|1,0,1]=4 168 B4R0.1 CC(CCl)O CHEBI:76260 [2,0,0,0,0,0|1,0,0]=3 169 B4R0.1 CC(CN)N CHEBI:30630 [2,0,0,0,0,0|2,0,0]=4 170 B4R0.1 CC(CN)O CHEBI:19030 [2,0,0,0,0,0|1,0,0]=3 171 B4R0.1 CC(CO)O CHEBI:16997 [2,0,0,0,0,0|1,0,0]=3 172 B4R0.1 CCC(=C)C CHEBI:77915 [2,0,0,0,0,0|1,0,1]=4 173 B4R0.1 CCC(=O)C CHEBI:28398 [2,0,0,0,0,0|0,0,2]=4 174 B4R0.1 CCC(=O)O CHEBI:30768 [2,0,0,0,0,0|1,0,1]=4 175 B4R0.1 CCC(=S)C CHEBI:36581 [2,0,0,0,0,0|0,1,1]=4 176 B4R0.1 CCC(C)C CHEBI:30362 [2,0,0,0,0,0|1,0,0]=3 177 B4R0.1 CCC(C)N CHEBI:74526 [2,0,0,0,0,0|1,0,0]=3 178 B4R0.1 CCC(C)O CHEBI:35687 [2,0,0,0,0,0|0,0,0]=2 179 B4R0.1 CC[C@@H](C)O CHEBI:35686 [2,0,0,0,0,0|0,0,0]=2 180 B4R0.1 CC[C@H](C)O CHEBI:45475 [2,0,0,0,0,0|0,0,0]=2 181 B4R0.1 C[C@@H](C=O)O CHEBI:18041 [2,0,0,0,0,0|1,0,1]=4 182 B4R0.1 C[C@@H](CO)N CHEBI:78502 [2,0,0,0,0,0|2,0,0]=4 183 B4R0.1 C[C@@H](CO)O CHEBI:29002 [2,0,0,0,0,0|1,0,0]=3 184 B4R0.1 C[C@@H](CO)[NH3+] CHEBI:85422 [2,0,0,0,0,0|2,0,0]=4 185 B4R0.1 C[C@H](C=O)O CHEBI:17167 [2,0,0,0,0,0|1,0,1]=4 186 B4R0.1 C[C@H](CN)O CHEBI:15675 [2,0,0,0,0,0|1,0,0]=3 187 B4R0.1 C[C@H](CO)O CHEBI:28972 [2,0,0,0,0,0|1,0,0]=3 188 B4R0.1 C[C@H](C[NH3+])O CHEBI:42677 [2,0,0,0,0,0|1,0,0]=3 189 B4R0.1 [*][C@H](CO)O CHEBI:27636 [2,0,0,0,0,0|2,0,0]=4 190 B4R0.2 C#CCCO CHEBI:27444 [2,0,0,0,0,0|0,0,2]=4 191 B4R0.2 C(CN)CN CHEBI:15725 [2,0,0,0,0,0|2,0,0]=4 192 B4R0.2 C(CN)CN CHEBI:35411 [2,0,0,0,0,0|2,0,0]=4 193 B4R0.2 C(CN)CS CHEBI:38933 [2,0,0,0,0,0|1,1,0]=4 194 B4R0.2 C(CO)C=O CHEBI:17871 [2,0,0,0,0,0|1,0,1]=4 195 B4R0.2 C(CO)CO CHEBI:16109 [2,0,0,0,0,0|1,0,0]=3 196 B4R0.2 C(CO)NN CHEBI:50098 [2,0,0,0,0,0|2,0,0]=4 197 B4R0.2 C(CS)CS CHEBI:44864 [2,0,0,0,0,0|1,1,0]=4 198 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:57484 [2,0,0,0,0,0|2,0,0]=4 199 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:70977 [2,0,0,0,0,0|2,0,0]=4 200 B4R0.2 CCCC#N CHEBI:51937 [2,0,0,0,0,0|1,0,1]=4 201 B4R0.2 CCCC=O CHEBI:15743 [2,0,0,0,0,0|0,0,2]=4 202 B4R0.2 CCCCC CHEBI:37830 [2,0,0,0,0,0|0,0,0]=2 203 B4R0.2 CCCCN CHEBI:43799 [2,0,0,0,0,0|1,0,0]=3 204 B4R0.2 CCCCO CHEBI:28885 [2,0,0,0,0,0|0,0,0]=2 205 B4R0.2 CCCC[SnH3] CHEBI:22966 [2,0,0,0,0,0|1,0,0]=3 206 B4R0.2 CCCSO CHEBI:91018 [2,0,0,0,0,0|1,0,0]=3 207 B4R0.2 CCNCC CHEBI:85259 [2,0,0,0,0,0|1,0,0]=3 208 B4R0.2 CCOCC CHEBI:35702 [2,0,0,0,0,0|1,0,0]=3 209 B4R0.2 CCSCC CHEBI:27710 [2,0,0,0,0,0|1,0,0]=3 210 B4R0.2 CCSCS CHEBI:38829 [2,0,0,0,0,0|1,1,0]=4 211 B4R0.2 CC[NH2+]CC CHEBI:132181 [2,0,0,0,0,0|1,0,0]=3 212 B4R0.2 CC[Zn]CC CHEBI:51496 [2,0,0,0,0,0|1,0,0]=3 213 B4R0.2 CNCCO CHEBI:21763 [2,0,0,0,0,0|1,0,0]=3 214 B4R0.2 COCCO CHEBI:46790 [2,0,0,0,0,0|1,0,0]=3 215 B4R0.2 COCOC CHEBI:48341 [2,0,0,0,0,0|2,0,0]=4 216 B4R0.2 CSCCO CHEBI:63861 [2,0,0,0,0,0|1,0,0]=3 217 B4R0.2 C\C=C\CO CHEBI:62891 [2,0,0,0,0,0|0,0,2]=4 218 B4R0.2 [Li]CCCC CHEBI:51469 [2,0,0,0,0,0|1,0,0]=3 219 B6R0.2 CC(C)CC(=O)O CHEBI:28484 [1,1,0,0,0,0|1,0,1]=4 220 B6R0.2 CC(CC(=O)O)N CHEBI:37081 [1,1,0,0,0,0|1,0,1]=4 221 B6R0.2 CC(CC(=O)O)O CHEBI:20067 [1,1,0,0,0,0|1,0,1]=4 222 B6R0.2 CC(CC(=O)[O-])O CHEBI:113373 [1,1,0,0,0,0|1,0,1]=4 223 B6R0.2 CC(CC(=O)[O-])O CHEBI:37054 [1,1,0,0,0,0|1,0,1]=4 224 B6R0.2 C[C@@H](CC(=O)O)O CHEBI:17290 [1,1,0,0,0,0|1,0,1]=4 225 B6R0.2 C[C@@H](CC(=O)[O-])O CHEBI:11047 [1,1,0,0,0,0|1,0,1]=4 226 B6R0.2 C[C@H](CC(=O)O)O CHEBI:17066 [1,1,0,0,0,0|1,0,1]=4 227 B6R0.2 C[C@H](CC(=O)[O-])O CHEBI:10983 [1,1,0,0,0,0|1,0,1]=4 228 B6R0.3 CC(C(=O)OC)O CHEBI:83221 [1,1,0,0,0,0|1,0,1]=4 229 B6R0.3 CC(C(CO)O)O CHEBI:131388 [1,1,0,0,0,0|1,0,0]=3 230 B6R0.3 CC(C)C(CO)O CHEBI:65058 [1,1,0,0,0,0|2,0,0]=4 231 B6R0.3 CCC(C(=O)O)N CHEBI:35621 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.3 CCC(C(=O)O)O CHEBI:1148 [1,1,0,0,0,0|1,0,1]=4 233 B6R0.3 CCC(C)C(=O)O CHEBI:37070 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.3 CCC(C)C(C)O CHEBI:77520 [1,1,0,0,0,0|0,0,0]=2 235 B6R0.3 CC[C@@H](C(=O)O)N CHEBI:35619 [1,1,0,0,0,0|1,0,1]=4 236 B6R0.3 CC[C@@H](C(=O)O)O CHEBI:50613 [1,1,0,0,0,0|1,0,1]=4 237 B6R0.3 CC[C@@H](C)C(=O)O CHEBI:45525 [1,1,0,0,0,0|1,0,1]=4 238 B6R0.3 CC[C@H](C(=O)O)N CHEBI:28797 [1,1,0,0,0,0|1,0,1]=4 239 B6R0.3 CC[C@H](C(=O)O)O CHEBI:50612 [1,1,0,0,0,0|1,0,1]=4 240 B6R0.3 CC[C@H](C)C(=O)O CHEBI:38655 [1,1,0,0,0,0|1,0,1]=4 241 B6R0.3 C[C@@H](C(=O)OC)O CHEBI:83222 [1,1,0,0,0,0|1,0,1]=4 242 B6R0.3 C[C@H](C(=O)OC)O CHEBI:74611 [1,1,0,0,0,0|1,0,1]=4 243 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [1,1,0,0,0,0|1,0,1]=4 244 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [1,1,0,0,0,0|1,0,1]=4 245 B6R0.4 CC(C)CCC=O CHEBI:17998 [1,1,0,0,0,0|1,0,1]=4 246 B6R0.4 CC(C)CCCO CHEBI:63910 [1,1,0,0,0,0|1,0,0]=3 247 B6R0.4 CC(C)NCCN CHEBI:84288 [1,1,0,0,0,0|2,0,0]=4 248 B6R0.4 CCCCC(=O)O CHEBI:17418 [1,1,0,0,0,0|1,0,1]=4 249 B6R0.4 CCCCN(C)C CHEBI:59023 [1,1,0,0,0,0|2,0,0]=4 250 B6R0.4 CCCOC(=O)C CHEBI:40116 [1,1,0,0,0,0|0,0,2]=4 251 B6R0.4 CCNCC(=O)O CHEBI:15620 [1,1,0,0,0,0|1,0,1]=4 252 B6R0.4 CSCCC(=O)O CHEBI:1438 [1,1,0,0,0,0|1,0,1]=4 253 B6R0.6 C(CCN)CCN CHEBI:18127 [1,1,0,0,0,0|1,0,0]=3 254 B6R0.6 C(CCN)CCN CHEBI:64701 [1,1,0,0,0,0|1,0,0]=3 255 B6R0.6 C(CCNO)CN CHEBI:50435 [1,1,0,0,0,0|2,0,0]=4 256 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [1,1,0,0,0,0|1,0,0]=3 257 B6R0.6 C(CCl)NCCCl CHEBI:37599 [1,1,0,0,0,0|2,0,0]=4 258 B6R0.6 C(CCl)SCCCl CHEBI:25434 [1,1,0,0,0,0|2,0,0]=4 259 B6R0.6 C(CNCCN)N CHEBI:30629 [1,1,0,0,0,0|2,0,0]=4 260 B6R0.6 C(CNCCN)N CHEBI:3814 [1,1,0,0,0,0|2,0,0]=4 261 B6R0.6 C(CNCCN)N CHEBI:59602 [1,1,0,0,0,0|2,0,0]=4 262 B6R0.6 C(CO)NCCO CHEBI:28123 [1,1,0,0,0,0|2,0,0]=4 263 B6R0.6 C(CO)[NH2+]CCO CHEBI:63877 [1,1,0,0,0,0|2,0,0]=4 264 B6R0.6 C(COCCN)N CHEBI:53541 [1,1,0,0,0,0|2,0,0]=4 265 B6R0.6 C(COCCO)O CHEBI:46807 [1,1,0,0,0,0|2,0,0]=4 266 B6R0.6 C(CSCCO)O CHEBI:75184 [1,1,0,0,0,0|2,0,0]=4 267 B6R0.6 CCCCCC=O CHEBI:88528 [1,1,0,0,0,0|0,0,1]=3 268 B6R0.6 CCCCCCC CHEBI:43098 [1,1,0,0,0,0|0,0,0]=2 269 B6R0.6 CCCCCCN CHEBI:5712 [1,1,0,0,0,0|0,0,0]=2 270 B6R0.6 CCCCCCO CHEBI:87393 [1,1,0,0,0,0|0,0,0]=2 271 B6R0.6 CCCCN=C=O CHEBI:136519 [1,1,0,0,0,0|1,0,1]=4 272 B6R0.6 CCCCN=C=S CHEBI:50534 [1,1,0,0,0,0|1,0,1]=4 273 B6R0.6 CCCCNC=O CHEBI:84287 [1,1,0,0,0,0|1,0,1]=4 274 B6R0.6 CCOCCCO CHEBI:87489 [1,1,0,0,0,0|1,0,0]=3 275 B6R0.6 CC\C=C/CCO CHEBI:28857 [1,1,0,0,0,0|0,0,2]=4 276 B6R0.6 CNCCCCN CHEBI:17166 [1,1,0,0,0,0|1,0,0]=3 277 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [1,1,0,0,0,0|1,0,0]=3 278 B6R0.8 CCC(C)(C#N)O CHEBI:60954 [1,1,0,0,0,0|1,0,1]=4 279 B6R0.8 CCC(C)(CO)O CHEBI:131357 [1,1,0,0,0,0|1,0,0]=3 280 B6R0.8 CC[C@](C)(C#N)O CHEBI:60908 [1,1,0,0,0,0|1,0,1]=4 281 B6R0.9 CCN(CC)CC CHEBI:35026 [1,1,0,0,0,0|2,0,0]=4 282 B6R0.9 CCN(CC)N=O CHEBI:34873 [1,1,0,0,0,0|1,0,1]=4 283 B6R0.9 CCP(CC)CC CHEBI:39971 [1,1,0,0,0,0|2,0,0]=4 284 B6R0.9 CC[NH+](CC)CC CHEBI:45791 [1,1,0,0,0,0|2,0,0]=4 285 B8R0.2 CC(=O)[C@H]([C@@H](CO)O)O CHEBI:28354 [0,2,0,0,0,0|1,0,1]=4 286 B8R0.2 CCC(C(C(=O)O)N)O CHEBI:74112 [0,2,0,0,0,0|1,0,1]=4 287 B8R0.2 CCC(C)C(C(=O)O)O CHEBI:133083 [0,2,0,0,0,0|1,0,1]=4 288 B8R0.2 CCC(C)C(C(=O)[O-])O CHEBI:133085 [0,2,0,0,0,0|1,0,1]=4 289 B8R0.2 CC[C@@H](C)[C@H](C(=O)[O-])O CHEBI:133082 [0,2,0,0,0,0|1,0,1]=4 290 B8R0.2 CC[C@H](C)[C@H](C(=O)O)O CHEBI:55536 [0,2,0,0,0,0|1,0,1]=4 291 B8R0.2 CC[C@H](C)[C@H](C(=O)[O-])O CHEBI:55537 [0,2,0,0,0,0|1,0,1]=4 292 B8R0.2 CC[C@H]([C@H](C)C(=O)O)O CHEBI:55434 [0,2,0,0,0,0|1,0,1]=4 293 B8R0.2 C[C@H]([C@H]([C@H](C=O)O)O)O CHEBI:62012 [0,2,0,0,0,0|1,0,1]=4 294 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [0,2,0,0,0,0|0,0,1]=3 295 B8R0.5 CCCC(CC(=O)[O-])O CHEBI:20070 [0,2,0,0,0,0|0,0,1]=3 296 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [0,2,0,0,0,0|0,0,1]=3 297 B8R0.5 CCOC(=O)CC(C)C CHEBI:31571 [0,2,0,0,0,0|0,0,2]=4 298 B8R0.5 CCOC(=O)CC(C)O CHEBI:87685 [0,2,0,0,0,0|0,0,2]=4 299 B8R0.5 CCOC(=O)C[C@@H](C)O CHEBI:28707 [0,2,0,0,0,0|0,0,2]=4 300 B8R0.19 C(C(CO)O)C(CO)O CHEBI:111506 [0,2,0,0,0,0|1,0,0]=3 301 B8R0.23 CC(C)CC(C(=O)O)O CHEBI:59783 [0,2,0,0,0,0|1,0,1]=4 302 B8R0.23 CC(C)CC(C(=O)[O-])O CHEBI:133577 [0,2,0,0,0,0|1,0,1]=4 303 B8R0.23 CC(C)C[C@@H](C(=O)O)O CHEBI:44510 [0,2,0,0,0,0|1,0,1]=4 304 B8R0.23 CC(C)C[C@H](C(=O)O)O CHEBI:55534 [0,2,0,0,0,0|1,0,1]=4 305 B8R0.23 CC(C)C[C@H](C(=O)[O-])O CHEBI:55535 [0,2,0,0,0,0|1,0,1]=4 306 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [0,2,0,0,0,0|0,0,2]=4 307 B8R0.1 CCCSS(=O)CCC CHEBI:91021 [0,2,0,0,0,0|1,0,1]=4 308 B8R0.1 CCOC(=O)CCSC CHEBI:87503 [0,2,0,0,0,0|0,0,2]=4 309 B8R0.3 C(C=O)C(C(CO)O)O CHEBI:131350 [0,2,0,0,0,0|1,0,1]=4 310 B8R0.3 C(C=O)[C@@H]([C@@H](CO)O)O CHEBI:28816 [0,2,0,0,0,0|1,0,1]=4 311 B8R0.3 C(C=O)[C@H]([C@H](CO)O)O CHEBI:27816 [0,2,0,0,0,0|1,0,1]=4 312 B8R0.6 CCCCCC(C=C)O CHEBI:34118 [0,2,0,0,0,0|0,0,2]=4 313 B8R0.6 CCCCCC(CC)O CHEBI:80945 [0,2,0,0,0,0|0,0,0]=2 314 B8R0.6 CCCCC[C@@H](C=C)O CHEBI:46735 [0,2,0,0,0,0|0,0,2]=4 315 B8R0.6 CCCCC[C@H](C=C)O CHEBI:39932 [0,2,0,0,0,0|0,0,2]=4 316 B8R0.8 CC(=O)N(CCCN)O CHEBI:74403 [0,2,0,0,0,0|1,0,1]=4 317 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [0,2,0,0,0,0|1,0,1]=4 318 B8R0.8 CCCCC(C(=O)[O-])O CHEBI:133738 [0,2,0,0,0,0|1,0,1]=4 319 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [0,2,0,0,0,0|0,0,1]=3 320 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [0,2,0,0,0,0|0,0,1]=3 321 B8R0.9 CC(CO)OCC(C)O CHEBI:53262 [0,2,0,0,0,0|2,0,0]=4 322 B8R0.9 CCC(C)COC(=O)C CHEBI:50585 [0,2,0,0,0,0|1,0,1]=4 323 B8R0.11 CCCCC(CC)C=O CHEBI:87809 [0,2,0,0,0,0|0,0,1]=3 324 B8R0.11 CCCCC(CC)CO CHEBI:16011 [0,2,0,0,0,0|0,0,0]=2 325 B8R0.22 CCCN(CCC)C=O CHEBI:88185 [0,2,0,0,0,0|1,0,1]=4 326 B8R0.22 CCN(CCO)CCCl CHEBI:131420 [0,2,0,0,0,0|2,0,0]=4 327 B8R0.22 CCN(CCO)CCO CHEBI:132187 [0,2,0,0,0,0|2,0,0]=4 328 B8R0.30 CCOP(=O)(O)OCC CHEBI:27708 [0,2,0,0,0,0|2,0,0]=4 329 B8R0.30 CCOP(=S)(O)OCC CHEBI:28006 [0,2,0,0,0,0|2,0,0]=4 330 B8R0.13 C[C@@](CO)([C@H](CO)O)O CHEBI:86367 [0,2,0,0,0,0|2,0,0]=4 331 B8R0.31 CCCC(C)(CC)OC CHEBI:84286 [0,2,0,0,0,0|0,0,0]=2 332 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [1,0,0,1,0,0|1,0,1]=4 333 B6R1.2 C1CC(OC1)O CHEBI:19662 [1,0,0,1,0,0|1,0,0]=3 334 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [1,0,0,1,0,0|0,0,2]=4 335 B6R1.2 C1CCC(C1)O CHEBI:16133 [1,0,0,1,0,0|0,0,0]=2 336 B6R1.2 CC1=CCCO1 CHEBI:51677 [1,0,0,1,0,0|0,0,2]=4 337 B6R1.2 CC1=NCCC1 CHEBI:78856 [1,0,0,1,0,0|1,0,1]=4 338 B6R1.2 CC1=NCCO1 CHEBI:53614 [1,0,0,1,0,0|1,0,1]=4 339 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [1,0,0,1,0,0|1,0,1]=4 340 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [1,0,0,1,0,0|1,0,0]=3 341 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [1,0,0,1,0,0|1,0,0]=3 342 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [1,0,0,1,0,0|2,0,0]=4 343 B6R1.11 C1CC1C(=O)O CHEBI:23500 [1,0,0,1,0,0|1,0,1]=4 344 B6R1.1 C1CCC=CC1 CHEBI:36404 [1,0,0,1,0,0|0,0,2]=4 345 B6R1.1 C1CCCCC1 CHEBI:29005 [1,0,0,1,0,0|0,0,0]=2 346 B6R1.1 C1CCN=CC1 CHEBI:47858 [1,0,0,1,0,0|1,0,1]=4 347 B6R1.1 C1CCNCC1 CHEBI:18049 [1,0,0,1,0,0|1,0,0]=3 348 B6R1.1 C1CCOCC1 CHEBI:46941 [1,0,0,1,0,0|1,0,0]=3 349 B6R1.1 C1CCOOC1 CHEBI:48426 [1,0,0,1,0,0|2,0,0]=4 350 B6R1.1 C1CCSSC1 CHEBI:47844 [1,0,0,1,0,0|2,0,0]=4 351 B6R1.1 C1CC[NH2+]CC1 CHEBI:589779 [1,0,0,1,0,0|1,0,0]=3 352 B6R1.1 C1CNCCN1 CHEBI:28568 [1,0,0,1,0,0|2,0,0]=4 353 B6R1.1 C1COCCN1 CHEBI:34856 [1,0,0,1,0,0|2,0,0]=4 354 B6R1.1 C1COCCO1 CHEBI:47032 [1,0,0,1,0,0|2,0,0]=4 355 B6R1.1 C1COCOC1 CHEBI:46924 [1,0,0,1,0,0|2,0,0]=4 356 B6R1.1 C1COCSC1 CHEBI:87341 [1,0,0,1,0,0|2,0,0]=4 357 B6R1.1 C1CSCCN1 CHEBI:36392 [1,0,0,1,0,0|2,0,0]=4 358 B6R1.1 C1CSCCS1 CHEBI:540 [1,0,0,1,0,0|2,0,0]=4 359 B6R1.1 C1CSCSC1 CHEBI:47845 [1,0,0,1,0,0|2,0,0]=4 360 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [0,1,0,1,0,0|0,0,1]=3 361 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [0,1,0,1,0,0|0,0,1]=3 362 B8R1.18 CC1C(OC(O1)C)C CHEBI:87572 [0,1,0,1,0,0|2,0,0]=4 363 B8R1.2 C#[N+]C1CCCCC1 CHEBI:58334 [0,1,0,1,0,0|1,0,0]=3 364 B8R1.2 C1CCN(CC1)N=O CHEBI:76324 [0,1,0,1,0,0|1,0,1]=4 365 B8R1.2 CCN1CCCCC1 CHEBI:39017 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.2 CNC1CCCCC1 CHEBI:59018 [0,1,0,1,0,0|1,0,0]=3 367 B8R1.2 [C-]#[N+]C1CCCCC1 CHEBI:17966 [0,1,0,1,0,0|1,0,0]=3 368 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [0,1,0,1,0,0|0,0,1]=3 369 B8R1.5 C1CCC(C(C1)O)O CHEBI:24567 [0,1,0,1,0,0|0,0,0]=2 370 B8R1.5 C1CC[C@@H]([C@@H](C1)O)O CHEBI:32329 [0,1,0,1,0,0|0,0,0]=2 371 B8R1.5 C1CC[C@H]([C@@H](C1)O)O CHEBI:16931 [0,1,0,1,0,0|0,0,0]=2 372 B8R1.5 C1[C@@H]([C@H](CSS1)O)O CHEBI:42147 [0,1,0,1,0,0|2,0,0]=4 373 B8R1.5 C1[C@H]([C@@H](CSS1)O)O CHEBI:41837 [0,1,0,1,0,0|2,0,0]=4 374 B8R1.5 C1[C@H]([C@H](CSS1)O)O CHEBI:28059 [0,1,0,1,0,0|2,0,0]=4 375 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [0,1,0,1,0,0|0,0,2]=4 376 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [0,1,0,1,0,0|0,0,2]=4 377 B8R1.50 C1C(C(C(O1)O)O)O CHEBI:132185 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.7 C1CC(OC1)C(Cl)Cl CHEBI:87308 [0,1,0,1,0,0|1,0,0]=3 379 B8R1.7 CC(C)C1OCCO1 CHEBI:87317 [0,1,0,1,0,0|1,0,0]=3 380 B8R1.7 CC(C1CCCC1)O CHEBI:131340 [0,1,0,1,0,0|1,0,0]=3 381 B8R1.8 C1CCN(C1)CCO CHEBI:48293 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.8 C1CC[NH+](C1)CCO CHEBI:48312 [0,1,0,1,0,0|2,0,0]=4 383 B8R1.8 COC[C@@H]1CCCN1 CHEBI:131426 [0,1,0,1,0,0|1,0,0]=3 384 B8R1.72 C[N+]1(CCCCC1)C CHEBI:81772 [0,1,0,1,0,0|2,0,0]=4 385 B8R1.72 C[N+]1(CCCCC1)C CHEBI:90548 [0,1,0,1,0,0|2,0,0]=4 386 B8R2.34 C1C[C@H]2C[C@@H]1C=C2 CHEBI:52286 [0,0,0,2,0,0|1,0,1]=4 387 B8R2.34 C1[C@H]2C[C@@H](C1)CC2 CHEBI:71546 [0,0,0,2,0,0|1,0,0]=3