0 B5R0.2 C(C#CC=O)O CHEBI:16711 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.2 C(C#CCO)O CHEBI:16413 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.2 C(CC=O)CN CHEBI:17769 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.2 C(CCCl)CO CHEBI:87310 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.2 C(CCN)CN CHEBI:17148 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.2 C(CCO)CO CHEBI:41189 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.2 C(CC[NH3+])C[NH3+] CHEBI:326268 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.2 CCCCC=C CHEBI:24579 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.2 CCCCC=O CHEBI:84069 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.2 CCCCCC CHEBI:29021 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.2 CCCCCN CHEBI:74848 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.2 CCCCCO CHEBI:44884 [0,0,0,0,0,0|1,0,0]=1 13 B5R0.2 CCCCNC CHEBI:59019 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.2 CCC\C=N\O CHEBI:59012 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.2 CCOCCO CHEBI:46788 [0,0,0,0,0,0|0,1,0]=1 16 B5R0.2 CCOOCC CHEBI:35929 [0,0,0,0,0,0|2,1,0]=3 17 B5R0.2 CCSCCS CHEBI:38625 [0,0,0,0,0,0|0,1,0]=1 18 B5R0.2 CC\C=C\C=O CHEBI:61722 [0,0,0,0,0,0|1,0,3]=4 19 B5R0.2 COCCOC CHEBI:42263 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.2 CSCCC=O CHEBI:49017 [0,0,0,0,0,0|2,0,2]=4 21 B5R0.2 CSCCCN CHEBI:16696 [0,0,0,0,0,0|3,0,0]=3 22 B5R0.2 CSCCCO CHEBI:49019 [0,0,0,0,0,0|2,0,0]=2 23 B5R0.2 CSCCC[NH3+] CHEBI:57866 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.2 CSC\C=N\O CHEBI:50716 [0,0,0,0,0,0|3,0,1]=4 25 B5R0.2 CSSCC=C CHEBI:6854 [0,0,0,0,0,0|2,0,1]=3 26 B4R0.2 C#CCCO CHEBI:27444 [1,0,0,0,0,0|0,0,2]=3 27 B4R0.2 C(CN)C#N CHEBI:27413 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 C(CN)C=O CHEBI:18090 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.2 C(CN)C=O CHEBI:27390 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 C(CN)CN CHEBI:15725 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.2 C(CN)CN CHEBI:35411 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.2 C(CN)CS CHEBI:38933 [1,0,0,0,0,0|1,1,0]=3 33 B4R0.2 C(CO)C=O CHEBI:17871 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.2 C(CO)CO CHEBI:16109 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.2 C(CO)NN CHEBI:50098 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 C(CS)CS CHEBI:44864 [1,0,0,0,0,0|1,1,0]=3 37 B4R0.2 C(C[NH3+])C#N CHEBI:91086 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 C(C[NH3+])C=O CHEBI:58374 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:57484 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:70977 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.2 C(NCS)S CHEBI:32670 [1,0,0,0,0,0|2,1,0]=4 42 B4R0.2 C(NC[S-])[S-] CHEBI:32671 [1,0,0,0,0,0|2,1,0]=4 43 B4R0.2 C(OCCl)Cl CHEBI:82270 [1,0,0,0,0,0|2,1,0]=4 44 B4R0.2 C(\C=C/Cl)O CHEBI:28967 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.2 C(\C=C\Cl)O CHEBI:23120 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.2 C(\C=C\Cl)O CHEBI:28960 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.2 CCCC#N CHEBI:51937 [1,0,0,0,0,0|1,0,1]=3 48 B4R0.2 CCCC=O CHEBI:15743 [1,0,0,0,0,0|0,0,2]=3 49 B4R0.2 CCCCC CHEBI:37830 [1,0,0,0,0,0|1,0,0]=2 50 B4R0.2 CCCCN CHEBI:43799 [1,0,0,0,0,0|1,0,0]=2 51 B4R0.2 CCCCO CHEBI:28885 [1,0,0,0,0,0|0,0,0]=1 52 B4R0.2 CCCC[SnH3] CHEBI:22966 [1,0,0,0,0,0|1,0,0]=2 53 B4R0.2 CCCSO CHEBI:91018 [1,0,0,0,0,0|1,0,0]=2 54 B4R0.2 CCN=C=O CHEBI:85107 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.2 CCN=C=S CHEBI:85098 [1,0,0,0,0,0|1,1,1]=4 56 B4R0.2 CCNCC CHEBI:85259 [1,0,0,0,0,0|1,0,0]=2 57 B4R0.2 CCOC=O CHEBI:52342 [1,0,0,0,0,0|0,1,2]=4 58 B4R0.2 CCOCC CHEBI:35702 [1,0,0,0,0,0|0,1,0]=2 59 B4R0.2 CCSCC CHEBI:27710 [1,0,0,0,0,0|0,0,0]=1 60 B4R0.2 CCSCS CHEBI:38829 [1,0,0,0,0,0|0,1,0]=2 61 B4R0.2 CC[NH2+]CC CHEBI:132181 [1,0,0,0,0,0|1,0,0]=2 62 B4R0.2 CC[Zn]CC CHEBI:51496 [1,0,0,0,0,0|1,0,0]=2 63 B4R0.2 CNCCO CHEBI:21763 [1,0,0,0,0,0|1,0,0]=2 64 B4R0.2 COCCO CHEBI:46790 [1,0,0,0,0,0|0,1,0]=2 65 B4R0.2 COCOC CHEBI:48341 [1,0,0,0,0,0|2,1,0]=4 66 B4R0.2 CSCCO CHEBI:63861 [1,0,0,0,0,0|0,0,0]=1 67 B4R0.2 C\C=C\CO CHEBI:62891 [1,0,0,0,0,0|0,0,2]=3 68 B4R0.2 [*]CCC=O CHEBI:84587 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.2 [Li]CCCC CHEBI:51469 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.1 C(CO)C(CO)O CHEBI:88063 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.1 C=C(CCO)CO CHEBI:131368 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.1 CCC(=O)OCC CHEBI:41330 [0,1,0,0,0,0|1,1,1]=4 73 B6R0.1 CCC(C)CCO CHEBI:87381 [0,1,0,0,0,0|1,0,0]=2 74 B6R0.1 CCC(C)\C=N/O CHEBI:61136 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.1 CCC(C)\C=N\O CHEBI:61134 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.1 CCC(C)\C=N\O CHEBI:61135 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.1 CCCC(C#N)N CHEBI:77400 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.1 CCS(=O)CCO CHEBI:38736 [0,1,0,0,0,0|0,0,1]=2 79 B6R0.1 COCC(=O)CO CHEBI:37551 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.4 C(COS(=O)=O)O CHEBI:131362 [0,1,0,0,0,0|2,1,0]=4 84 B6R0.4 C(C[N+](=O)[O-])CO CHEBI:49042 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.4 CC(=CCCN)C CHEBI:87502 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.4 CC(=O)NCCO CHEBI:74687 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.4 CC(=O)NCCS CHEBI:74410 [0,1,0,0,0,0|1,1,1]=4 88 B6R0.4 CC(=O)SCCN CHEBI:17853 [0,1,0,0,0,0|1,0,1]=3 89 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [0,1,0,0,0,0|1,0,1]=3 90 B6R0.4 CC(C)CCC=O CHEBI:17998 [0,1,0,0,0,0|1,0,2]=4 91 B6R0.4 CC(C)CCCO CHEBI:63910 [0,1,0,0,0,0|1,0,0]=2 92 B6R0.4 CC(C)NCCN CHEBI:84288 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.4 CCCCC(=O)N CHEBI:16459 [0,1,0,0,0,0|1,0,2]=4 94 B6R0.4 CCCCC(=O)O CHEBI:17418 [0,1,0,0,0,0|1,0,1]=3 95 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [0,1,0,0,0,0|1,0,2]=4 96 B6R0.4 CCCCN(C)C CHEBI:59023 [0,1,0,0,0,0|3,0,0]=4 97 B6R0.4 CCCOC(=O)C CHEBI:40116 [0,1,0,0,0,0|1,1,1]=4 98 B6R0.4 CCNCC(=O)O CHEBI:15620 [0,1,0,0,0,0|1,0,1]=3 99 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [0,1,0,0,0,0|1,0,2]=4 100 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [0,1,0,0,0,0|1,0,2]=4 101 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [0,1,0,0,0,0|1,0,2]=4 102 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [0,1,0,0,0,0|1,0,2]=4 103 B6R0.4 CSCCC(=O)O CHEBI:1438 [0,1,0,0,0,0|2,0,1]=4 104 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [0,1,0,0,0,0|1,0,2]=4 105 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [0,1,0,0,0,0|1,0,2]=4 106 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [0,1,0,0,0,0|1,0,2]=4 107 B6R0.4 [*]C(=O)NCCO CHEBI:85281 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.6 C(CCN)CCN CHEBI:18127 [0,1,0,0,0,0|2,0,0]=3 109 B6R0.6 C(CCN)CCN CHEBI:64701 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.6 C(CCNO)CN CHEBI:50435 [0,1,0,0,0,0|2,0,0]=3 111 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [0,1,0,0,0,0|2,0,0]=3 112 B6R0.6 C(CCl)NCCCl CHEBI:37599 [0,1,0,0,0,0|2,0,0]=3 113 B6R0.6 C(CCl)SCCCl CHEBI:25434 [0,1,0,0,0,0|1,0,0]=2 114 B6R0.6 C(CNCCN)N CHEBI:30629 [0,1,0,0,0,0|2,0,0]=3 115 B6R0.6 C(CNCCN)N CHEBI:3814 [0,1,0,0,0,0|2,0,0]=3 116 B6R0.6 C(CNCCN)N CHEBI:59602 [0,1,0,0,0,0|2,0,0]=3 117 B6R0.6 C(CO)NCCO CHEBI:28123 [0,1,0,0,0,0|1,0,0]=2 118 B6R0.6 C(CO)[NH2+]CCO CHEBI:63877 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.6 C(COCCN)N CHEBI:53541 [0,1,0,0,0,0|1,1,0]=3 120 B6R0.6 C(COCCO)O CHEBI:46807 [0,1,0,0,0,0|0,1,0]=2 121 B6R0.6 C(CSCCO)O CHEBI:75184 [0,1,0,0,0,0|0,0,0]=1 122 B6R0.6 CCCCCC=O CHEBI:88528 [0,1,0,0,0,0|1,0,1]=3 123 B6R0.6 CCCCCCC CHEBI:43098 [0,1,0,0,0,0|2,0,0]=3 124 B6R0.6 CCCCCCN CHEBI:5712 [0,1,0,0,0,0|2,0,0]=3 125 B6R0.6 CCCCCCO CHEBI:87393 [0,1,0,0,0,0|1,0,0]=2 126 B6R0.6 CCCCN=C=O CHEBI:136519 [0,1,0,0,0,0|1,0,2]=4 127 B6R0.6 CCCCN=C=S CHEBI:50534 [0,1,0,0,0,0|1,1,1]=4 128 B6R0.6 CCCCNC=O CHEBI:84287 [0,1,0,0,0,0|1,0,2]=4 129 B6R0.6 CCOCCCO CHEBI:87489 [0,1,0,0,0,0|0,1,0]=2 130 B6R0.6 CC\C=C/CC=O CHEBI:23292 [0,1,0,0,0,0|1,0,2]=4 131 B6R0.6 CC\C=C/CCO CHEBI:28857 [0,1,0,0,0,0|1,0,0]=2 132 B6R0.6 CC\C=C\CC=O CHEBI:20030 [0,1,0,0,0,0|1,0,2]=4 133 B6R0.6 CNCCCCN CHEBI:17166 [0,1,0,0,0,0|2,0,0]=3 134 B6R0.6 CSCC\C=N\O CHEBI:50706 [0,1,0,0,0,0|2,0,1]=4 135 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [0,1,0,0,0,0|2,0,0]=3 136 B6R1.1 C1CCC=CC1 CHEBI:36404 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.1 C1CCCCC1 CHEBI:29005 [0,0,0,1,0,0|2,0,0]=3 138 B6R1.1 C1CCN=CC1 CHEBI:47858 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.1 C1CCNCC1 CHEBI:18049 [0,0,0,1,0,0|2,0,0]=3 140 B6R1.1 C1CCOCC1 CHEBI:46941 [0,0,0,1,0,0|1,0,0]=2 141 B6R1.1 C1CCOOC1 CHEBI:48426 [0,0,0,1,0,0|2,0,0]=3 142 B6R1.1 C1CCSSC1 CHEBI:47844 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.1 C1CC[NH2+]CC1 CHEBI:589779 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.1 C1CNCC=C1 CHEBI:47860 [0,0,0,1,0,0|2,0,1]=4 145 B6R1.1 C1CNCCN1 CHEBI:28568 [0,0,0,1,0,0|2,0,0]=3 146 B6R1.1 C1CNNCN1 CHEBI:38041 [0,0,0,1,0,0|3,0,0]=4 147 B6R1.1 C1COCCN1 CHEBI:34856 [0,0,0,1,0,0|1,0,0]=2 148 B6R1.1 C1COCCO1 CHEBI:47032 [0,0,0,1,0,0|0,1,0]=2 149 B6R1.1 C1COCOC1 CHEBI:46924 [0,0,0,1,0,0|2,0,0]=3 150 B6R1.1 C1COCSC1 CHEBI:87341 [0,0,0,1,0,0|2,0,0]=3 151 B6R1.1 C1CSCCN1 CHEBI:36392 [0,0,0,1,0,0|1,0,0]=2 152 B6R1.1 C1CSCCS1 CHEBI:540 [0,0,0,1,0,0|0,1,0]=2 153 B6R1.1 C1CSCSC1 CHEBI:47845 [0,0,0,1,0,0|2,0,0]=3 154 B6R1.1 C1CSSCS1 CHEBI:39197 [0,0,0,1,0,0|1,1,0]=3 155 B6R1.1 C1CSSSC1 CHEBI:39194 [0,0,0,1,0,0|3,0,0]=4 156 B6R1.1 C1NCSCN1 CHEBI:38492 [0,0,0,1,0,0|3,0,0]=4 157 B6R1.1 C1OCOCO1 CHEBI:38043 [0,0,0,1,0,0|3,0,0]=4 158 B6R1.1 C1SCSCS1 CHEBI:39196 [0,0,0,1,0,0|3,0,0]=4 159 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [0,0,0,1,0,0|2,0,1]=4 160 B6R1.2 C1CC(OC1)O CHEBI:19662 [0,0,0,1,0,0|2,0,0]=3 161 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [0,0,0,1,0,0|1,0,2]=4 162 B6R1.2 C1CCC(C1)O CHEBI:16133 [0,0,0,1,0,0|1,0,0]=2 163 B6R1.2 C1COC(=O)N1 CHEBI:1237 [0,0,0,1,0,0|2,0,1]=4 164 B6R1.2 C1CSC(=N1)N CHEBI:40889 [0,0,0,1,0,0|2,0,1]=4 165 B6R1.2 CC1=CCCO1 CHEBI:51677 [0,0,0,1,0,0|1,0,1]=3 166 B6R1.2 CC1=NCCC1 CHEBI:78856 [0,0,0,1,0,0|2,0,1]=4 167 B6R1.2 CC1=NCCO1 CHEBI:53614 [0,0,0,1,0,0|1,0,1]=3 168 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [0,0,0,1,0,0|2,0,1]=4 169 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [0,0,0,1,0,0|2,0,0]=3 170 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [0,0,0,1,0,0|2,0,0]=3 171 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [0,0,0,1,0,0|3,0,0]=4 172 B3R0.1 C#CCO CHEBI:28905 [2,0,0,0,0,0|0,0,2]=4 173 B3R0.1 C(C=O)O CHEBI:17071 [2,0,0,0,0,0|0,1,1]=4 174 B3R0.1 C(CBr)Br CHEBI:28534 [2,0,0,0,0,0|2,0,0]=4 175 B3R0.1 C(CBr)Cl CHEBI:19032 [2,0,0,0,0,0|2,0,0]=4 176 B3R0.1 C(CCl)Cl CHEBI:27789 [2,0,0,0,0,0|2,0,0]=4 177 B3R0.1 C(CCl)O CHEBI:28200 [2,0,0,0,0,0|1,0,0]=3 178 B3R0.1 C(CN)N CHEBI:30346 [2,0,0,0,0,0|2,0,0]=4 179 B3R0.1 C(CN)N CHEBI:30347 [2,0,0,0,0,0|2,0,0]=4 180 B3R0.1 C(CN)N CHEBI:53626 [2,0,0,0,0,0|2,0,0]=4 181 B3R0.1 C(CO)N CHEBI:16000 [2,0,0,0,0,0|1,0,0]=3 182 B3R0.1 C(CO)O CHEBI:30742 [2,0,0,0,0,0|0,1,0]=3 183 B3R0.1 C(CO)[NH3+] CHEBI:57603 [2,0,0,0,0,0|1,0,0]=3 184 B3R0.1 C(CO)[NH3+] CHEBI:63878 [2,0,0,0,0,0|1,0,0]=3 185 B3R0.1 C(CS)N CHEBI:17141 [2,0,0,0,0,0|1,0,0]=3 186 B3R0.1 C(CS)O CHEBI:41218 [2,0,0,0,0,0|0,0,0]=2 187 B3R0.1 C(CS)[NH3+] CHEBI:58029 [2,0,0,0,0,0|1,0,0]=3 188 B3R0.1 C=CCO CHEBI:16605 [2,0,0,0,0,0|0,0,2]=4 189 B3R0.1 CCC#C CHEBI:48087 [2,0,0,0,0,0|0,0,2]=4 190 B3R0.1 CCC#N CHEBI:26307 [2,0,0,0,0,0|1,0,1]=4 191 B3R0.1 CCC=C CHEBI:48362 [2,0,0,0,0,0|0,0,2]=4 192 B3R0.1 CCC=O CHEBI:17153 [2,0,0,0,0,0|0,0,2]=4 193 B3R0.1 CCCBr CHEBI:47105 [2,0,0,0,0,0|1,0,0]=3 194 B3R0.1 CCCC CHEBI:37808 [2,0,0,0,0,0|0,0,0]=2 195 B3R0.1 CCCN CHEBI:39870 [2,0,0,0,0,0|1,0,0]=3 196 B3R0.1 CCCO CHEBI:28831 [2,0,0,0,0,0|0,0,0]=2 197 B3R0.1 CCCP CHEBI:35891 [2,0,0,0,0,0|1,0,0]=3 198 B3R0.1 CCCS CHEBI:8473 [2,0,0,0,0,0|0,1,0]=3 199 B3R0.1 CCC[NH3+] CHEBI:566825 [2,0,0,0,0,0|1,0,0]=3 200 B3R0.1 CCN=O CHEBI:50722 [2,0,0,0,0,0|1,0,1]=4 201 B3R0.1 CCOC CHEBI:39832 [2,0,0,0,0,0|0,1,0]=3 202 B3R0.1 CC[Mg]Cl CHEBI:51239 [2,0,0,0,0,0|2,0,0]=4 203 B3R0.1 CNNC CHEBI:73755 [2,0,0,0,0,0|2,0,0]=4 204 B3R0.1 CNNC CHEBI:73759 [2,0,0,0,0,0|2,0,0]=4 205 B3R0.1 COCO CHEBI:46791 [2,0,0,0,0,0|0,1,0]=3 206 B3R0.1 COOC CHEBI:35928 [2,0,0,0,0,0|1,1,0]=4 207 B3R0.1 CSC#N CHEBI:61112 [2,0,0,0,0,0|1,0,1]=4 208 B3R0.1 CSSC CHEBI:4608 [2,0,0,0,0,0|1,0,0]=3 209 B3R0.1 C[NH2+][NH2+]C CHEBI:73760 [2,0,0,0,0,0|2,0,0]=4 210 B3R0.1 C[Te][Te]C CHEBI:68648 [2,0,0,0,0,0|1,1,0]=4 211 B3R0.1 C\C=C/C CHEBI:48366 [2,0,0,0,0,0|0,0,2]=4 212 B3R0.1 C\C=C\C CHEBI:48363 [2,0,0,0,0,0|0,0,2]=4 213 B3R0.1 C\C=C\C CHEBI:48365 [2,0,0,0,0,0|0,0,2]=4 214 B3R0.1 C\C=N/O CHEBI:50719 [2,0,0,0,0,0|1,0,1]=4 215 B3R0.1 C\C=N\O CHEBI:28465 [2,0,0,0,0,0|1,0,1]=4 216 B3R0.1 C\C=N\O CHEBI:50718 [2,0,0,0,0,0|1,0,1]=4 217 B3R0.1 OSSO CHEBI:35921 [2,0,0,0,0,0|2,0,0]=4 218 B3R0.1 OSS[O-] CHEBI:35922 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.1 C(CN)C(=O)O CHEBI:16958 [1,1,0,0,0,0|1,0,1]=4 220 B5R0.1 C(CO)C(=O)O CHEBI:33404 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.1 C(CO)C(=O)[O-] CHEBI:16510 [1,1,0,0,0,0|1,0,1]=4 222 B5R0.1 C(CS(=O)O)N CHEBI:16668 [1,1,0,0,0,0|2,0,0]=4 223 B5R0.1 C(CS)C(=O)O CHEBI:44111 [1,1,0,0,0,0|1,0,1]=4 224 B5R0.1 CC(=C)CCO CHEBI:62898 [1,1,0,0,0,0|0,0,1]=3 225 B5R0.1 CC(=CCO)C CHEBI:16019 [1,1,0,0,0,0|0,0,2]=4 226 B5R0.1 CC(=O)CCO CHEBI:41268 [1,1,0,0,0,0|0,0,1]=3 227 B5R0.1 CC(C)CC=O CHEBI:16638 [1,1,0,0,0,0|0,0,2]=4 228 B5R0.1 CC(C)CCN CHEBI:43689 [1,1,0,0,0,0|1,0,0]=3 229 B5R0.1 CC(C)CCO CHEBI:15837 [1,1,0,0,0,0|0,0,0]=2 230 B5R0.1 CC(C)CNO CHEBI:131928 [1,1,0,0,0,0|1,0,0]=3 231 B5R0.1 CC(C)\C=C\O CHEBI:77922 [1,1,0,0,0,0|0,0,2]=4 232 B5R0.1 CC(C)\C=N/O CHEBI:61144 [1,1,0,0,0,0|1,0,1]=4 233 B5R0.1 CC(C)\C=N\O CHEBI:17502 [1,1,0,0,0,0|1,0,1]=4 234 B5R0.1 CC(C)\C=N\O CHEBI:61143 [1,1,0,0,0,0|1,0,1]=4 235 B5R0.1 CC(CCO)O CHEBI:52683 [1,1,0,0,0,0|0,0,0]=2 236 B5R0.1 CCCC(=O)C CHEBI:16472 [1,1,0,0,0,0|0,0,2]=4 237 B5R0.1 CCCC(=O)N CHEBI:50724 [1,1,0,0,0,0|0,0,2]=4 238 B5R0.1 CCCC(=O)O CHEBI:30772 [1,1,0,0,0,0|0,0,1]=3 239 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [1,1,0,0,0,0|0,0,2]=4 240 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [1,1,0,0,0,0|0,0,2]=4 241 B5R0.1 CCCC(C)O CHEBI:77518 [1,1,0,0,0,0|0,0,0]=2 242 B5R0.1 CCC[N+](=O)[O-] CHEBI:76261 [1,1,0,0,0,0|1,0,1]=4 243 B5R0.1 CCNC(=O)C CHEBI:87370 [1,1,0,0,0,0|1,0,1]=4 244 B5R0.1 CCOC(=O)C CHEBI:27750 [1,1,0,0,0,0|0,1,1]=4 245 B5R0.1 CCOC(=O)O CHEBI:50849 [1,1,0,0,0,0|0,1,1]=4 246 B5R0.1 CCOP(=O)O CHEBI:40926 [1,1,0,0,0,0|1,1,0]=4 247 B5R0.1 CN(C)CCCl CHEBI:78153 [1,1,0,0,0,0|2,0,0]=4 248 B5R0.1 CN(C)CCCl CHEBI:78155 [1,1,0,0,0,0|2,0,0]=4 249 B5R0.1 CN(C)CCO CHEBI:271436 [1,1,0,0,0,0|1,0,0]=3 250 B5R0.1 CNCC(=O)O CHEBI:15611 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.1 COCC(=O)O CHEBI:132098 [1,1,0,0,0,0|0,1,1]=4 252 B5R0.1 CSCC(=O)O CHEBI:47870 [1,1,0,0,0,0|0,0,1]=3 253 B5R0.1 CSCC(=O)[O-] CHEBI:18071 [1,1,0,0,0,0|0,0,2]=4 254 B5R0.1 C[C@@H](CCO)O CHEBI:52688 [1,1,0,0,0,0|0,0,0]=2 255 B5R0.1 C[C@H](CCO)O CHEBI:52687 [1,1,0,0,0,0|0,0,0]=2 256 B5R0.1 C[NH+](C)CCCl CHEBI:78154 [1,1,0,0,0,0|2,0,0]=4 257 B5R0.1 C[NH2+]CC(=O)O CHEBI:46842 [1,1,0,0,0,0|1,0,1]=4 258 B5R0.1 C[S+](C)CCO CHEBI:63035 [1,1,0,0,0,0|0,0,1]=3 259 B5R0.1 C\[N+](=N\CO)\[O-] CHEBI:29323 [1,1,0,0,0,0|2,0,0]=4 260 B5R0.3 C(C(=O)CO)O CHEBI:16016 [1,1,0,0,0,0|1,0,1]=4 261 B5R0.3 C(C(C=O)O)O CHEBI:15693 [1,1,0,0,0,0|1,0,1]=4 262 B5R0.3 C(C(C=O)O)O CHEBI:5445 [1,1,0,0,0,0|1,0,1]=4 263 B5R0.3 C(C(CBr)Br)Br CHEBI:18859 [1,1,0,0,0,0|2,0,0]=4 264 B5R0.3 C(C(CBr)O)O CHEBI:18719 [1,1,0,0,0,0|1,0,0]=3 265 B5R0.3 C(C(CCl)O)Cl CHEBI:18917 [1,1,0,0,0,0|2,0,0]=4 266 B5R0.3 C(C(CCl)O)O CHEBI:18721 [1,1,0,0,0,0|1,0,0]=3 267 B5R0.3 C(C(CO)O)O CHEBI:17522 [1,1,0,0,0,0|1,0,0]=3 268 B5R0.3 C(C(CO)O)O CHEBI:17754 [1,1,0,0,0,0|1,0,0]=3 269 B5R0.3 C(C(CS)O)O CHEBI:74537 [1,1,0,0,0,0|1,0,0]=3 270 B5R0.3 C(C(CS)S)O CHEBI:64198 [1,1,0,0,0,0|1,0,0]=3 271 B5R0.3 C([C@@H](C=O)O)O CHEBI:27975 [1,1,0,0,0,0|1,0,1]=4 272 B5R0.3 C([C@H](C=O)O)O CHEBI:17378 [1,1,0,0,0,0|1,0,1]=4 273 B5R0.3 C([C@H](CCl)O)O CHEBI:18663 [1,1,0,0,0,0|1,0,0]=3 274 B5R0.3 C([C@H](CS)O)O CHEBI:45619 [1,1,0,0,0,0|1,0,0]=3 275 B5R0.3 CCC(=O)CC CHEBI:87755 [1,1,0,0,0,0|1,0,0]=3 276 B5R0.3 CCC(C)C#N CHEBI:61669 [1,1,0,0,0,0|1,0,1]=4 277 B5R0.3 CCC(C)C=O CHEBI:16182 [1,1,0,0,0,0|0,0,2]=4 278 B5R0.3 CCC(C)CO CHEBI:48945 [1,1,0,0,0,0|0,0,0]=2 279 B5R0.3 CCC(C)NC CHEBI:84267 [1,1,0,0,0,0|2,0,0]=4 280 B5R0.3 CCC(CC)N CHEBI:84248 [1,1,0,0,0,0|1,0,0]=3 281 B5R0.3 CCC(CC)O CHEBI:77519 [1,1,0,0,0,0|1,0,0]=3 282 B5R0.3 CCC(CO)O CHEBI:52682 [1,1,0,0,0,0|0,0,0]=2 283 B5R0.3 CCC(C[SnH3])O CHEBI:22843 [1,1,0,0,0,0|1,0,0]=3 284 B5R0.3 CC[C@@H](C)CO CHEBI:50624 [1,1,0,0,0,0|0,0,0]=2 285 B5R0.3 CC[C@@H](CO)O CHEBI:52686 [1,1,0,0,0,0|0,0,0]=2 286 B5R0.3 CC[C@H](C)CO CHEBI:50625 [1,1,0,0,0,0|0,0,0]=2 287 B5R0.3 CC[C@H](CO)O CHEBI:52685 [1,1,0,0,0,0|0,0,0]=2 288 B5R0.3 C\C(=N\O)\SC CHEBI:38534 [1,1,0,0,0,0|1,0,1]=4 289 B7R0.2 CCC(=O)CC(=O)O CHEBI:27401 [0,2,0,0,0,0|1,0,1]=4 290 B7R0.3 CCCCC(=O)CC CHEBI:50139 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.3 CCOCC(=O)CO CHEBI:37552 [0,2,0,0,0,0|0,1,0]=3 292 B7R0.3 CO\N=C\C(CO)O CHEBI:131415 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.5 CCCC(C(=O)O)N CHEBI:19475 [0,2,0,0,0,0|1,0,1]=4 294 B7R0.5 CCCC(C(=O)O)O CHEBI:60647 [0,2,0,0,0,0|1,0,1]=4 295 B7R0.5 CCC[C@@H](C(=O)O)N CHEBI:18314 [0,2,0,0,0,0|1,0,1]=4 296 B7R0.5 CCC[C@H](C(=O)O)N CHEBI:28804 [0,2,0,0,0,0|1,0,1]=4 297 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [0,2,0,0,0,0|0,1,1]=4 298 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [0,2,0,0,0,0|0,1,1]=4 299 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [0,2,0,0,0,0|0,1,1]=4 300 B7R0.7 C(CO)C(CCO)O CHEBI:131187 [0,2,0,0,0,0|1,0,0]=3 301 B7R0.7 CCCC(C)CCC CHEBI:67193 [0,2,0,0,0,0|2,0,0]=4 302 B7R0.7 CCCC(CCO)S CHEBI:77690 [0,2,0,0,0,0|1,0,0]=3 303 B7R0.7 CN(CCCl)CCCl CHEBI:28925 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.7 CN(CCCl)CCCl CHEBI:55368 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.10 C(C(C(=O)CO)O)O CHEBI:23958 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.10 C(C(C(CO)O)O)O CHEBI:48299 [0,2,0,0,0,0|2,0,0]=4 307 B7R0.10 C([C@@H](C(=O)CO)O)O CHEBI:27913 [0,2,0,0,0,0|2,0,0]=4 308 B7R0.10 C([C@@H]([C@H](CO)O)O)O CHEBI:42090 [0,2,0,0,0,0|2,0,0]=4 309 B7R0.10 C([C@H](C(=O)CO)O)O CHEBI:16023 [0,2,0,0,0,0|2,0,0]=4 310 B7R0.10 C([C@H]([C@@H](CO)O)O)O CHEBI:48300 [0,2,0,0,0,0|2,0,0]=4 311 B7R0.10 C([C@H]([C@H](CO)O)O)O CHEBI:17113 [0,2,0,0,0,0|2,0,0]=4 312 B7R0.10 CCC(C(=O)CC)O CHEBI:18351 [0,2,0,0,0,0|2,0,0]=4 313 B7R0.10 CSC(=O)[C@@H](CO)O CHEBI:17163 [0,2,0,0,0,0|2,0,0]=4 314 B7R0.11 CCCC(C)(C)CC CHEBI:132182 [0,2,0,0,0,0|2,0,0]=4 315 B7R0.12 CCCN(CC)CC CHEBI:88180 [0,2,0,0,0,0|2,0,0]=4 316 B7R0.12 CCN(CC)CCO CHEBI:52153 [0,2,0,0,0,0|1,0,0]=3 317 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [0,2,0,0,0,0|1,0,1]=4 318 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [0,2,0,0,0,0|1,0,1]=4 319 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [0,2,0,0,0,0|1,0,1]=4 320 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [0,2,0,0,0,0|1,0,1]=4 321 B7R0.4 CCCCCC(=O)C CHEBI:5672 [0,2,0,0,0,0|1,0,1]=4 322 B7R0.4 CCCCCC(=O)O CHEBI:30776 [0,2,0,0,0,0|1,0,0]=3 323 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [0,2,0,0,0,0|1,0,1]=4 324 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [0,2,0,0,0,0|1,0,1]=4 325 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [0,2,0,0,0,0|1,0,0]=3 326 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [0,2,0,0,0,0|1,0,1]=4 327 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [0,2,0,0,0,0|1,0,1]=4 328 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [0,2,0,0,0,0|1,0,1]=4 329 B7R0.4 CNCCCC(=O)O CHEBI:37755 [0,2,0,0,0,0|1,0,1]=4 330 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [0,2,0,0,0,0|1,0,1]=4 331 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [0,2,0,0,0,0|1,0,1]=4 332 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [0,2,0,0,0,0|1,0,1]=4 333 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [0,2,0,0,0,0|1,0,1]=4 334 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [0,2,0,0,0,0|1,0,1]=4 335 B7R0.6 CC(CCC(C)O)O CHEBI:84894 [0,2,0,0,0,0|1,0,0]=3 336 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [0,2,0,0,0,0|1,0,1]=4 337 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [0,2,0,0,0,0|1,0,1]=4 338 B7R0.8 CCCCP(=O)(O)O CHEBI:41384 [0,2,0,0,0,0|2,0,0]=4 339 B7R0.8 CCCCS(=O)(=O)O CHEBI:61958 [0,2,0,0,0,0|2,0,0]=4 340 B7R0.1 C(CCCN)CCN CHEBI:39618 [0,2,0,0,0,0|2,0,0]=4 341 B7R0.1 C(CCCO)CCO CHEBI:43078 [0,2,0,0,0,0|1,0,0]=3 342 B7R0.1 C(CCN)CCNO CHEBI:50440 [0,2,0,0,0,0|1,0,0]=3 343 B7R0.1 C(CN)CNCCS CHEBI:72583 [0,2,0,0,0,0|1,1,0]=4 344 B7R0.1 C(CO)CSCCO CHEBI:87679 [0,2,0,0,0,0|0,0,0]=2 345 B7R0.1 C(CSSCCN)N CHEBI:78757 [0,2,0,0,0,0|1,0,0]=3 346 B7R0.1 C(CSSCCO)O CHEBI:43136 [0,2,0,0,0,0|0,0,0]=2 347 B7R0.1 CCCCCCC=C CHEBI:46708 [0,2,0,0,0,0|2,0,0]=4 348 B7R0.1 CCCCCCCC CHEBI:17590 [0,2,0,0,0,0|2,0,0]=4 349 B7R0.1 CCCCCON=O CHEBI:55344 [0,2,0,0,0,0|1,0,0]=3 350 B7R0.1 CCCCOCCO CHEBI:63921 [0,2,0,0,0,0|0,1,0]=3 351 B7R0.1 CCCSSCCC CHEBI:45758 [0,2,0,0,0,0|1,0,0]=3 352 B7R0.1 CCNCCNCC CHEBI:182290 [0,2,0,0,0,0|2,0,0]=4 353 B7R0.1 COCCOCCO CHEBI:44836 [0,2,0,0,0,0|0,1,0]=3 354 B7R0.1 CSCCC\C=N\O CHEBI:50705 [0,2,0,0,0,0|1,0,1]=4 355 B5R1.1 C1CC=CC1 CHEBI:49155 [1,0,0,1,0,0|1,0,1]=4 356 B5R1.1 C1CC=NC1 CHEBI:19092 [1,0,0,1,0,0|1,0,1]=4 357 B5R1.1 C1CC=[NH+]C1 CHEBI:36781 [1,0,0,1,0,0|1,0,1]=4 358 B5R1.1 C1CCCC1 CHEBI:23492 [1,0,0,1,0,0|1,0,0]=3 359 B5R1.1 C1CCNC1 CHEBI:33135 [1,0,0,1,0,0|1,0,0]=3 360 B5R1.1 C1CCOC1 CHEBI:26911 [1,0,0,1,0,0|0,0,0]=2 361 B5R1.1 C1CCPC1 CHEBI:33133 [1,0,0,1,0,0|1,0,0]=3 362 B5R1.1 C1CCSC1 CHEBI:48458 [1,0,0,1,0,0|0,0,0]=2 363 B5R1.1 C1CC[AsH]C1 CHEBI:33132 [1,0,0,1,0,0|1,0,0]=3 364 B5R1.1 C1CC[NH2+]C1 CHEBI:52145 [1,0,0,1,0,0|1,0,0]=3 365 B5R1.1 C1CNCN1 CHEBI:33137 [1,0,0,1,0,0|2,0,0]=4 366 B5R1.1 C1CNNC1 CHEBI:33138 [1,0,0,1,0,0|2,0,0]=4 367 B5R1.1 C1CNOC1 CHEBI:50311 [1,0,0,1,0,0|1,0,0]=3 368 B5R1.1 C1CNSC1 CHEBI:50121 [1,0,0,1,0,0|1,0,0]=3 369 B5R1.1 C1COC=C1 CHEBI:51662 [1,0,0,1,0,0|0,0,2]=4 370 B5R1.1 C1COCN1 CHEBI:50310 [1,0,0,1,0,0|1,0,0]=3 371 B5R1.1 C1COCO1 CHEBI:87597 [1,0,0,1,0,0|0,1,0]=3 372 B5R1.1 C1CSCN1 CHEBI:50120 [1,0,0,1,0,0|1,0,0]=3 373 B5R1.1 C1CSCS1 CHEBI:38079 [1,0,0,1,0,0|0,1,0]=3 374 B5R1.1 C1CSSC1 CHEBI:38226 [1,0,0,1,0,0|1,0,0]=3 375 B5R1.2 C1COC1=O CHEBI:49073 [1,0,0,1,0,0|1,0,1]=4 376 B5R1.3 C1C(O1)CBr CHEBI:18718 [1,0,0,1,0,0|1,0,0]=3 377 B5R1.3 C1C(O1)CCl CHEBI:37144 [1,0,0,1,0,0|1,0,0]=3 378 B5R1.3 C1C(O1)CO CHEBI:30966 [1,0,0,1,0,0|0,1,0]=3 379 B5R1.3 C1[C@@H](O1)CCl CHEBI:18662 [1,0,0,1,0,0|1,0,0]=3 380 B5R1.3 C1[C@@H](O1)CO CHEBI:38690 [1,0,0,1,0,0|0,1,0]=3 381 B5R1.3 C1[C@H](O1)CCl CHEBI:37145 [1,0,0,1,0,0|1,0,0]=3 382 B5R1.3 C1[C@H](O1)CO CHEBI:18664 [1,0,0,1,0,0|0,1,0]=3 383 B7R1.1 C1CC(NC1)CN CHEBI:50468 [0,1,0,1,0,0|2,0,0]=4 384 B7R1.1 C1CC(NC1)CO CHEBI:59652 [0,1,0,1,0,0|1,0,0]=3 385 B7R1.1 C1C[C@@H](NC1)CN CHEBI:50470 [0,1,0,1,0,0|2,0,0]=4 386 B7R1.1 C1C[C@@H](NC1)CO CHEBI:84258 [0,1,0,1,0,0|1,0,0]=3 387 B7R1.1 C1C[C@H](NC1)CN CHEBI:44632 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.2 CC1CCC(=C1)O CHEBI:111510 [0,1,0,1,0,0|1,0,1]=4 389 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [0,1,0,1,0,0|1,0,1]=4 390 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [0,1,0,1,0,0|1,0,1]=4 391 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [0,1,0,1,0,0|1,0,1]=4 392 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [0,1,0,1,0,0|1,0,1]=4 393 B7R1.3 C1CCC(CC1)Cl CHEBI:39156 [0,1,0,1,0,0|2,0,0]=4 394 B7R1.3 C1CCC(CC1)N CHEBI:15773 [0,1,0,1,0,0|2,0,0]=4 395 B7R1.3 C1CCC(CC1)O CHEBI:18099 [0,1,0,1,0,0|1,0,0]=3 396 B7R1.3 C1CCC(CC1)[NH3+] CHEBI:42939 [0,1,0,1,0,0|2,0,0]=4 397 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [0,1,0,1,0,0|1,0,1]=4 398 B7R1.4 C1CSC(=O)[C@H]1N CHEBI:60315 [0,1,0,1,0,0|1,0,1]=4 399 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [0,1,0,1,0,0|0,0,1]=3 400 B7R1.5 CCC[C@H]1[C@H](O1)C CHEBI:84216 [0,1,0,1,0,0|1,0,0]=3 401 B7R1.18 C1CNC1C(=O)O CHEBI:38108 [0,1,0,1,0,0|1,0,1]=4 402 B7R1.18 C1CN[C@@H]1C(=O)O CHEBI:6198 [0,1,0,1,0,0|1,0,1]=4 403 B7R1.18 C1CN[C@H]1C(=O)O CHEBI:38109 [0,1,0,1,0,0|1,0,1]=4 404 B7R1.24 C1CCCNCC1 CHEBI:32616 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.24 C1CCCOCC1 CHEBI:49106 [0,1,0,1,0,0|1,0,0]=3 406 B7R2.1 C1C(O1)C2CO2 CHEBI:23704 [0,0,0,2,0,0|2,0,0]=4 407 B7R2.1 C1[C@@H](O1)[C@@H]2CO2 CHEBI:51046 [0,0,0,2,0,0|2,0,0]=4 408 B7R2.1 C1[C@@H](O1)[C@H]2CO2 CHEBI:51048 [0,0,0,2,0,0|2,0,0]=4 409 B7R2.1 C1[C@H](O1)[C@@H]2CO2 CHEBI:51047 [0,0,0,2,0,0|2,0,0]=4