0 B5R0.2 C#CCCC#C CHEBI:37821 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.2 C(CC=O)CN CHEBI:17769 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.2 C(CCCl)CO CHEBI:87310 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.2 C(CCN)CN CHEBI:17148 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.2 C(CCO)CO CHEBI:41189 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.2 C(CC[NH3+])C[NH3+] CHEBI:326268 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.2 CCCCC=C CHEBI:24579 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.2 CCCCC=O CHEBI:84069 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.2 CCCCCC CHEBI:29021 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.2 CCCCCN CHEBI:74848 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.2 CCCCCO CHEBI:44884 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.2 CCCCNC CHEBI:59019 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.2 CCC\C=N\O CHEBI:59012 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.2 CCOCCO CHEBI:46788 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.2 CCOOCC CHEBI:35929 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.2 CCSCCS CHEBI:38625 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.2 COCCOC CHEBI:42263 [0,0,0,0,0,0|2,1,0]=3 18 B5R0.2 CSCCC=O CHEBI:49017 [0,0,0,0,0,0|1,0,1]=2 19 B5R0.2 CSCCCN CHEBI:16696 [0,0,0,0,0,0|0,0,0]=0 20 B5R0.2 CSCCCO CHEBI:49019 [0,0,0,0,0,0|1,0,0]=1 21 B5R0.2 CSCCC[NH3+] CHEBI:57866 [0,0,0,0,0,0|0,0,1]=1 22 B5R0.2 CSC\C=N\O CHEBI:50716 [0,0,0,0,0,0|2,0,1]=3 23 B5R0.2 CSSCC=C CHEBI:6854 [0,0,0,0,0,0|2,0,1]=3 24 B4R0.2 C#CCCO CHEBI:27444 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.2 C(CN)C#N CHEBI:27413 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.2 C(CN)C=O CHEBI:18090 [1,0,0,0,0,0|0,1,1]=3 27 B4R0.2 C(CN)C=O CHEBI:27390 [1,0,0,0,0,0|0,1,1]=3 28 B4R0.2 C(CN)CN CHEBI:15725 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.2 C(CN)CN CHEBI:35411 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.2 C(CN)CS CHEBI:38933 [1,0,0,0,0,0|0,0,0]=1 31 B4R0.2 C(CO)C=O CHEBI:17871 [1,0,0,0,0,0|1,1,1]=4 32 B4R0.2 C(CO)CO CHEBI:16109 [1,0,0,0,0,0|1,1,0]=3 33 B4R0.2 C(CO)NN CHEBI:50098 [1,0,0,0,0,0|1,1,0]=3 34 B4R0.2 C(CS)CS CHEBI:44864 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.2 C(C[NH3+])C#N CHEBI:91086 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.2 C(C[NH3+])C=O CHEBI:58374 [1,0,0,0,0,0|0,1,2]=4 37 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:57484 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:70977 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.2 C(NCS)S CHEBI:32670 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 C(NC[S-])[S-] CHEBI:32671 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 C(OCCl)Cl CHEBI:82270 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.2 CCCC#N CHEBI:51937 [1,0,0,0,0,0|0,0,2]=3 43 B4R0.2 CCCC=O CHEBI:15743 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.2 CCCCC CHEBI:37830 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.2 CCCCN CHEBI:43799 [1,0,0,0,0,0|0,0,0]=1 46 B4R0.2 CCCCO CHEBI:28885 [1,0,0,0,0,0|1,0,0]=2 47 B4R0.2 CCCC[SnH3] CHEBI:22966 [1,0,0,0,0,0|1,0,0]=2 48 B4R0.2 CCCSO CHEBI:91018 [1,0,0,0,0,0|1,0,0]=2 49 B4R0.2 CCN=C=O CHEBI:85107 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 CCN=C=S CHEBI:85098 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 CCNCC CHEBI:85259 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.2 CCOC=O CHEBI:52342 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.2 CCOCC CHEBI:35702 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.2 CCSCC CHEBI:27710 [1,0,0,0,0,0|2,0,0]=3 55 B4R0.2 CCSCS CHEBI:38829 [1,0,0,0,0,0|2,0,0]=3 56 B4R0.2 CC[NH2+]CC CHEBI:132181 [1,0,0,0,0,0|2,0,0]=3 57 B4R0.2 CC[Zn]CC CHEBI:51496 [1,0,0,0,0,0|2,0,0]=3 58 B4R0.2 CNCCO CHEBI:21763 [1,0,0,0,0,0|2,0,0]=3 59 B4R0.2 COCCO CHEBI:46790 [1,0,0,0,0,0|1,1,0]=3 60 B4R0.2 COCOC CHEBI:48341 [1,0,0,0,0,0|1,1,0]=3 61 B4R0.2 CSCCO CHEBI:63861 [1,0,0,0,0,0|1,0,0]=2 62 B4R0.2 C\C=C\CO CHEBI:62891 [1,0,0,0,0,0|1,0,2]=4 63 B4R0.2 [*]CCC=O CHEBI:84587 [1,0,0,0,0,0|1,1,1]=4 64 B4R0.2 [Li]CCCC CHEBI:51469 [1,0,0,0,0,0|1,0,0]=2 65 B6R0.1 C(CO)C(CO)O CHEBI:88063 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.1 CC(C[197Hg]Cl)OC CHEBI:59455 [0,1,0,0,0,0|2,1,0]=4 67 B6R0.1 CCC(C)CCO CHEBI:87381 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 CCCC(C#N)N CHEBI:77400 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.1 CCS(=O)CCO CHEBI:38736 [0,1,0,0,0,0|3,0,0]=4 70 B6R0.1 COCC(=O)CO CHEBI:37551 [0,1,0,0,0,0|1,1,1]=4 71 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [0,1,0,0,0,0|3,0,0]=4 73 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [0,1,0,0,0,0|3,0,0]=4 75 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.4 C(C[N+](=O)[O-])CO CHEBI:49042 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.4 CC(=CCCN)C CHEBI:87502 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.4 CC(=O)CCC=O CHEBI:87363 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.4 CC(=O)NCCO CHEBI:74687 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.4 CC(=O)NCCS CHEBI:74410 [0,1,0,0,0,0|3,0,0]=4 81 B6R0.4 CC(=O)SCCN CHEBI:17853 [0,1,0,0,0,0|2,0,0]=3 82 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.4 CC(C)CCC=O CHEBI:17998 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.4 CC(C)CCCO CHEBI:63910 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.4 CC(C)NCCN CHEBI:84288 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.4 CCCCC(=O)N CHEBI:16459 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.4 CCCCC(=O)O CHEBI:17418 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.4 CCCCN(C)C CHEBI:59023 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.4 CCCOC(=O)C CHEBI:40116 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.4 CSCCC(=O)O CHEBI:1438 [0,1,0,0,0,0|1,0,1]=3 92 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [0,1,0,0,0,0|1,0,1]=3 93 B6R0.4 C[S+](C)CCC=O CHEBI:74027 [0,1,0,0,0,0|1,0,2]=4 94 B6R0.6 C(CC=O)CC=O CHEBI:64276 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.6 C(CCN)CCN CHEBI:18127 [0,1,0,0,0,0|1,0,0]=2 96 B6R0.6 C(CCN)CCN CHEBI:64701 [0,1,0,0,0,0|1,0,0]=2 97 B6R0.6 C(CCNO)CN CHEBI:50435 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [0,1,0,0,0,0|1,0,1]=3 99 B6R0.6 C(CCl)NCCCl CHEBI:37599 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.6 C(CCl)SCCCl CHEBI:25434 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.6 C(CNCCN)N CHEBI:30629 [0,1,0,0,0,0|2,0,0]=3 102 B6R0.6 C(CNCCN)N CHEBI:3814 [0,1,0,0,0,0|2,0,0]=3 103 B6R0.6 C(CNCCN)N CHEBI:59602 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.6 C(CO)NCCO CHEBI:28123 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.6 C(CO)[NH2+]CCO CHEBI:63877 [0,1,0,0,0,0|3,0,0]=4 106 B6R0.6 C(COCCN)N CHEBI:53541 [0,1,0,0,0,0|2,0,0]=3 107 B6R0.6 C(COCCO)O CHEBI:46807 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.6 C(CSCCO)O CHEBI:75184 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.6 CCCCCC=O CHEBI:88528 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.6 CCCCCCC CHEBI:43098 [0,1,0,0,0,0|2,0,0]=3 111 B6R0.6 CCCCCCN CHEBI:5712 [0,1,0,0,0,0|1,0,0]=2 112 B6R0.6 CCCCCCO CHEBI:87393 [0,1,0,0,0,0|2,0,0]=3 113 B6R0.6 CCCCN=C=O CHEBI:136519 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.6 CCCCN=C=S CHEBI:50534 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.6 CCCCNC=O CHEBI:84287 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.6 CCOCCCO CHEBI:87489 [0,1,0,0,0,0|1,1,0]=3 117 B6R0.6 CC\C=C/CCO CHEBI:28857 [0,1,0,0,0,0|2,0,1]=4 118 B6R0.6 CNCCCCN CHEBI:17166 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.6 CSCC\C=N\O CHEBI:50706 [0,1,0,0,0,0|0,0,2]=3 120 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [0,1,0,0,0,0|1,0,1]=3 121 B6R1.1 C1CC=C=CC1 CHEBI:37612 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.1 C1CC=CNC1 CHEBI:47859 [0,0,0,1,0,0|1,0,1]=3 123 B6R1.1 C1CCC=CC1 CHEBI:36404 [0,0,0,1,0,0|2,0,1]=4 124 B6R1.1 C1CCCCC1 CHEBI:29005 [0,0,0,1,0,0|2,0,0]=3 125 B6R1.1 C1CCN=CC1 CHEBI:47858 [0,0,0,1,0,0|1,0,2]=4 126 B6R1.1 C1CCNCC1 CHEBI:18049 [0,0,0,1,0,0|1,0,0]=2 127 B6R1.1 C1CCOCC1 CHEBI:46941 [0,0,0,1,0,0|1,1,0]=3 128 B6R1.1 C1CCOOC1 CHEBI:48426 [0,0,0,1,0,0|2,1,0]=4 129 B6R1.1 C1CCSSC1 CHEBI:47844 [0,0,0,1,0,0|2,0,0]=3 130 B6R1.1 C1CC[NH2+]CC1 CHEBI:589779 [0,0,0,1,0,0|1,0,1]=3 131 B6R1.1 C1CNCC=C1 CHEBI:47860 [0,0,0,1,0,0|1,0,1]=3 132 B6R1.1 C1CNCCN1 CHEBI:28568 [0,0,0,1,0,0|2,0,0]=3 133 B6R1.1 C1CNNCN1 CHEBI:38041 [0,0,0,1,0,0|2,0,0]=3 134 B6R1.1 C1CNNNC1 CHEBI:38040 [0,0,0,1,0,0|2,0,0]=3 135 B6R1.1 C1COCCN1 CHEBI:34856 [0,0,0,1,0,0|2,0,0]=3 136 B6R1.1 C1COCCO1 CHEBI:47032 [0,0,0,1,0,0|2,1,0]=4 137 B6R1.1 C1COCOC1 CHEBI:46924 [0,0,0,1,0,0|1,1,0]=3 138 B6R1.1 C1COCSC1 CHEBI:87341 [0,0,0,1,0,0|1,0,0]=2 139 B6R1.1 C1CSCCN1 CHEBI:36392 [0,0,0,1,0,0|2,0,0]=3 140 B6R1.1 C1CSCCS1 CHEBI:540 [0,0,0,1,0,0|2,0,0]=3 141 B6R1.1 C1CSCSC1 CHEBI:47845 [0,0,0,1,0,0|1,0,0]=2 142 B6R1.1 C1CSSCS1 CHEBI:39197 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.1 C1CSSSC1 CHEBI:39194 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.1 C1NCNCN1 CHEBI:38027 [0,0,0,1,0,0|2,0,0]=3 145 B6R1.1 C1NCSCN1 CHEBI:38492 [0,0,0,1,0,0|1,0,0]=2 146 B6R1.1 C1OCOCO1 CHEBI:38043 [0,0,0,1,0,0|2,1,0]=4 147 B6R1.1 C1SCSCS1 CHEBI:39196 [0,0,0,1,0,0|2,0,0]=3 148 B6R1.2 C1CC(=O)NC1 CHEBI:36592 [0,0,0,1,0,0|2,0,0]=3 149 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [0,0,0,1,0,0|3,0,0]=4 150 B6R1.2 C1CC(OC1)O CHEBI:19662 [0,0,0,1,0,0|3,0,0]=4 151 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [0,0,0,1,0,0|2,0,1]=4 152 B6R1.2 C1CCC(C1)O CHEBI:16133 [0,0,0,1,0,0|2,0,0]=3 153 B6R1.2 C1CNC(=O)N1 CHEBI:37001 [0,0,0,1,0,0|3,0,0]=4 154 B6R1.2 C1COC(=O)N1 CHEBI:1237 [0,0,0,1,0,0|3,0,0]=4 155 B6R1.2 CC1=CCCO1 CHEBI:51677 [0,0,0,1,0,0|2,0,1]=4 156 B6R1.2 CC1=COCC1 CHEBI:51678 [0,0,0,1,0,0|3,0,0]=4 157 B6R1.2 CC1=NCCC1 CHEBI:78856 [0,0,0,1,0,0|1,0,1]=3 158 B6R1.2 CC1=NCCO1 CHEBI:53614 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [0,0,0,1,0,0|1,0,1]=3 160 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [0,0,0,1,0,0|1,0,0]=2 161 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [0,0,0,1,0,0|1,0,1]=3 162 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [0,0,0,1,0,0|2,0,0]=3 163 B3R0.1 C(C=O)N CHEBI:17628 [2,0,0,0,0,0|0,1,1]=4 164 B3R0.1 C(CBr)Br CHEBI:28534 [2,0,0,0,0,0|2,0,0]=4 165 B3R0.1 C(CBr)Cl CHEBI:19032 [2,0,0,0,0,0|2,0,0]=4 166 B3R0.1 C(CCl)Cl CHEBI:27789 [2,0,0,0,0,0|2,0,0]=4 167 B3R0.1 C(CCl)O CHEBI:28200 [2,0,0,0,0,0|1,1,0]=4 168 B3R0.1 C(CN)N CHEBI:30346 [2,0,0,0,0,0|1,0,0]=3 169 B3R0.1 C(CN)N CHEBI:30347 [2,0,0,0,0,0|1,0,0]=3 170 B3R0.1 C(CN)N CHEBI:53626 [2,0,0,0,0,0|1,0,0]=3 171 B3R0.1 C(CO)N CHEBI:16000 [2,0,0,0,0,0|0,1,0]=3 172 B3R0.1 C(CO)O CHEBI:30742 [2,0,0,0,0,0|1,1,0]=4 173 B3R0.1 C(CO)[NH3+] CHEBI:57603 [2,0,0,0,0,0|0,1,1]=4 174 B3R0.1 C(CO)[NH3+] CHEBI:63878 [2,0,0,0,0,0|0,1,1]=4 175 B3R0.1 C(CS)N CHEBI:17141 [2,0,0,0,0,0|0,0,0]=2 176 B3R0.1 C(CS)O CHEBI:41218 [2,0,0,0,0,0|1,0,0]=3 177 B3R0.1 C(CS)[NH3+] CHEBI:58029 [2,0,0,0,0,0|0,0,1]=3 178 B3R0.1 CCC#C CHEBI:48087 [2,0,0,0,0,0|0,0,2]=4 179 B3R0.1 CCC#N CHEBI:26307 [2,0,0,0,0,0|0,0,2]=4 180 B3R0.1 CCC=C CHEBI:48362 [2,0,0,0,0,0|0,0,2]=4 181 B3R0.1 CCC=O CHEBI:17153 [2,0,0,0,0,0|0,1,1]=4 182 B3R0.1 CCCBr CHEBI:47105 [2,0,0,0,0,0|1,0,0]=3 183 B3R0.1 CCCC CHEBI:37808 [2,0,0,0,0,0|0,0,0]=2 184 B3R0.1 CCCN CHEBI:39870 [2,0,0,0,0,0|0,0,0]=2 185 B3R0.1 CCCO CHEBI:28831 [2,0,0,0,0,0|0,1,0]=3 186 B3R0.1 CCCP CHEBI:35891 [2,0,0,0,0,0|0,1,0]=3 187 B3R0.1 CCCS CHEBI:8473 [2,0,0,0,0,0|0,0,0]=2 188 B3R0.1 CCC[NH3+] CHEBI:566825 [2,0,0,0,0,0|0,0,1]=3 189 B3R0.1 CCN=O CHEBI:50722 [2,0,0,0,0,0|1,1,0]=4 190 B3R0.1 CCOC CHEBI:39832 [2,0,0,0,0,0|0,1,0]=3 191 B3R0.1 CC[Mg]Cl CHEBI:51239 [2,0,0,0,0,0|2,0,0]=4 192 B3R0.1 CNNC CHEBI:73755 [2,0,0,0,0,0|2,0,0]=4 193 B3R0.1 CNNC CHEBI:73759 [2,0,0,0,0,0|2,0,0]=4 194 B3R0.1 COCO CHEBI:46791 [2,0,0,0,0,0|1,1,0]=4 195 B3R0.1 COOC CHEBI:35928 [2,0,0,0,0,0|1,1,0]=4 196 B3R0.1 CSC#N CHEBI:61112 [2,0,0,0,0,0|0,0,2]=4 197 B3R0.1 CSSC CHEBI:4608 [2,0,0,0,0,0|1,0,0]=3 198 B3R0.1 C[NH2+][NH2+]C CHEBI:73760 [2,0,0,0,0,0|2,0,0]=4 199 B3R0.1 C[Te][Te]C CHEBI:68648 [2,0,0,0,0,0|1,1,0]=4 200 B3R0.1 C\C=C/C CHEBI:48366 [2,0,0,0,0,0|0,0,2]=4 201 B3R0.1 C\C=C\C CHEBI:48363 [2,0,0,0,0,0|0,0,2]=4 202 B3R0.1 C\C=C\C CHEBI:48365 [2,0,0,0,0,0|0,0,2]=4 203 B3R0.1 C\C=C\S CHEBI:59723 [2,0,0,0,0,0|0,0,2]=4 204 B3R0.1 C\C=N/N CHEBI:38538 [2,0,0,0,0,0|1,0,1]=4 205 B3R0.1 C\C=N\N CHEBI:38535 [2,0,0,0,0,0|1,0,1]=4 206 B3R0.1 C\C=N\N CHEBI:38536 [2,0,0,0,0,0|1,0,1]=4 207 B5R0.1 C(CN)C(=O)N CHEBI:55360 [1,1,0,0,0,0|0,1,1]=4 208 B5R0.1 C(CN)C(=O)O CHEBI:16958 [1,1,0,0,0,0|0,1,1]=4 209 B5R0.1 C(CN)C(=O)[O-] CHEBI:63070 [1,1,0,0,0,0|0,1,1]=4 210 B5R0.1 C(CS(=O)O)N CHEBI:16668 [1,1,0,0,0,0|1,0,1]=4 211 B5R0.1 C(CS)C(=O)O CHEBI:44111 [1,1,0,0,0,0|1,0,1]=4 212 B5R0.1 C(CS)C(=O)[O-] CHEBI:86386 [1,1,0,0,0,0|1,0,1]=4 213 B5R0.1 C(C[NH3+])C(=O)N CHEBI:58918 [1,1,0,0,0,0|1,0,1]=4 214 B5R0.1 CC(=C)CCO CHEBI:62898 [1,1,0,0,0,0|1,0,1]=4 215 B5R0.1 CC(=O)CCO CHEBI:41268 [1,1,0,0,0,0|1,0,1]=4 216 B5R0.1 CC(C)CC=O CHEBI:16638 [1,1,0,0,0,0|1,0,1]=4 217 B5R0.1 CC(C)CCN CHEBI:43689 [1,1,0,0,0,0|0,0,0]=2 218 B5R0.1 CC(C)CCO CHEBI:15837 [1,1,0,0,0,0|1,0,0]=3 219 B5R0.1 CC(C)CNO CHEBI:131928 [1,1,0,0,0,0|2,0,0]=4 220 B5R0.1 CC(CCO)O CHEBI:52683 [1,1,0,0,0,0|1,0,0]=3 221 B5R0.1 CCCC(=O)C CHEBI:16472 [1,1,0,0,0,0|1,0,0]=3 222 B5R0.1 CCCC(=O)N CHEBI:50724 [1,1,0,0,0,0|0,0,1]=3 223 B5R0.1 CCCC(=O)O CHEBI:30772 [1,1,0,0,0,0|1,0,1]=4 224 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [1,1,0,0,0,0|1,0,1]=4 225 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [1,1,0,0,0,0|1,0,1]=4 226 B5R0.1 CCCC(C)O CHEBI:77518 [1,1,0,0,0,0|1,0,0]=3 227 B5R0.1 CCC[N+](=O)[O-] CHEBI:76261 [1,1,0,0,0,0|2,0,0]=4 228 B5R0.1 CCNC(=O)C CHEBI:87370 [1,1,0,0,0,0|2,0,0]=4 229 B5R0.1 CCOC(=O)C CHEBI:27750 [1,1,0,0,0,0|2,0,0]=4 230 B5R0.1 CCOC(=O)N CHEBI:17967 [1,1,0,0,0,0|1,0,1]=4 231 B5R0.1 CN(C)CCCl CHEBI:78153 [1,1,0,0,0,0|2,0,0]=4 232 B5R0.1 CN(C)CCCl CHEBI:78155 [1,1,0,0,0,0|2,0,0]=4 233 B5R0.1 CN(C)CCO CHEBI:271436 [1,1,0,0,0,0|2,0,0]=4 234 B5R0.1 CSCC(=O)O CHEBI:47870 [1,1,0,0,0,0|1,0,1]=4 235 B5R0.1 CSCC(=O)[O-] CHEBI:18071 [1,1,0,0,0,0|1,0,1]=4 236 B5R0.1 C[C@@H](CCO)O CHEBI:52688 [1,1,0,0,0,0|1,0,0]=3 237 B5R0.1 C[C@H](CCO)O CHEBI:52687 [1,1,0,0,0,0|1,0,0]=3 238 B5R0.1 C[NH+](C)CCCl CHEBI:78154 [1,1,0,0,0,0|2,0,0]=4 239 B5R0.1 C[S+](C)CCO CHEBI:63035 [1,1,0,0,0,0|1,0,1]=4 240 B5R0.3 C(C(CBr)Br)Br CHEBI:18859 [1,1,0,0,0,0|2,0,0]=4 241 B5R0.3 C(C(CBr)O)O CHEBI:18719 [1,1,0,0,0,0|1,1,0]=4 242 B5R0.3 C(C(CCl)O)Cl CHEBI:18917 [1,1,0,0,0,0|2,0,0]=4 243 B5R0.3 C(C(CCl)O)O CHEBI:18721 [1,1,0,0,0,0|1,1,0]=4 244 B5R0.3 C(C(CO)O)O CHEBI:17522 [1,1,0,0,0,0|1,1,0]=4 245 B5R0.3 C(C(CO)O)O CHEBI:17754 [1,1,0,0,0,0|1,1,0]=4 246 B5R0.3 C(C(CS)O)O CHEBI:74537 [1,1,0,0,0,0|1,0,0]=3 247 B5R0.3 C(C(CS)S)O CHEBI:64198 [1,1,0,0,0,0|1,0,0]=3 248 B5R0.3 C([C@H](CCl)O)O CHEBI:18663 [1,1,0,0,0,0|1,1,0]=4 249 B5R0.3 C([C@H](CS)O)O CHEBI:45619 [1,1,0,0,0,0|1,0,0]=3 250 B5R0.3 CCC(=O)CC CHEBI:87755 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.3 CCC(C)C#N CHEBI:61669 [1,1,0,0,0,0|0,0,2]=4 252 B5R0.3 CCC(C)C=O CHEBI:16182 [1,1,0,0,0,0|1,0,1]=4 253 B5R0.3 CCC(C)CO CHEBI:48945 [1,1,0,0,0,0|1,0,0]=3 254 B5R0.3 CCC(C)NC CHEBI:84267 [1,1,0,0,0,0|1,0,0]=3 255 B5R0.3 CCC(CC)N CHEBI:84248 [1,1,0,0,0,0|1,0,0]=3 256 B5R0.3 CCC(CC)O CHEBI:77519 [1,1,0,0,0,0|1,0,0]=3 257 B5R0.3 CCC(CO)O CHEBI:52682 [1,1,0,0,0,0|1,0,0]=3 258 B5R0.3 CCC(C[SnH3])O CHEBI:22843 [1,1,0,0,0,0|1,0,0]=3 259 B5R0.3 CC[C@@H](C)CO CHEBI:50624 [1,1,0,0,0,0|1,0,0]=3 260 B5R0.3 CC[C@@H](CO)O CHEBI:52686 [1,1,0,0,0,0|1,0,0]=3 261 B5R0.3 CC[C@H](C)CO CHEBI:50625 [1,1,0,0,0,0|1,0,0]=3 262 B5R0.3 CC[C@H](CO)O CHEBI:52685 [1,1,0,0,0,0|1,0,0]=3 263 B5R0.3 COC(=O)CN CHEBI:87375 [1,1,0,0,0,0|0,1,1]=4 264 B7R0.2 C(C(CN)O)C(=O)O CHEBI:16080 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.2 C(C(CN)O)C(=O)[O-] CHEBI:11955 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.3 CCCCC(=O)CC CHEBI:50139 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.3 COC(=O)CCCN CHEBI:42955 [0,2,0,0,0,0|0,1,0]=3 268 B7R0.5 C(CN)C(C(=O)O)N CHEBI:64307 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.5 C(CN)[C@@H](C(=O)O)N CHEBI:48950 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.5 C(CN)[C@@H](C(=O)[O-])N CHEBI:16028 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.5 CSC[C@@H](C(=O)O)N CHEBI:45658 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.5 CSC[C@@H](C(=O)[O-])[NH3+] CHEBI:133545 [0,2,0,0,0,0|1,0,1]=4 273 B7R0.7 C(CO)C(CCO)O CHEBI:131187 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.7 CCCC(C)CCC CHEBI:67193 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.7 CCCC(CCO)S CHEBI:77690 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.10 CSC(=O)[C@@H](CO)O CHEBI:17163 [0,2,0,0,0,0|1,0,1]=4 277 B7R0.11 CCCC(C)(C)CC CHEBI:132182 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [0,2,0,0,0,0|1,0,1]=4 279 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [0,2,0,0,0,0|1,0,1]=4 280 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [0,2,0,0,0,0|1,0,1]=4 282 B7R0.4 CC(=O)NCCCN CHEBI:35414 [0,2,0,0,0,0|1,0,0]=3 283 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [0,2,0,0,0,0|1,0,1]=4 284 B7R0.4 CCCCCC(=O)C CHEBI:5672 [0,2,0,0,0,0|2,0,0]=4 285 B7R0.4 CCCCCC(=O)O CHEBI:30776 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [0,2,0,0,0,0|2,0,0]=4 287 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [0,2,0,0,0,0|2,0,0]=4 289 B7R0.4 CCCCOC(=O)C CHEBI:31328 [0,2,0,0,0,0|1,1,0]=4 290 B7R0.4 CNCCCC(=O)O CHEBI:37755 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [0,2,0,0,0,0|2,0,0]=4 292 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.6 CC(CCC(C)O)O CHEBI:84894 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.8 CSCCS(=O)(=O)O CHEBI:17827 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.8 CSCCS(=O)(=O)[O-] CHEBI:58286 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.1 C(CCCN)CCN CHEBI:39618 [0,2,0,0,0,0|1,0,0]=3 299 B7R0.1 C(CCCO)CCO CHEBI:43078 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.1 C(CCN)CCNO CHEBI:50440 [0,2,0,0,0,0|1,0,0]=3 301 B7R0.1 C(CN)CNCCS CHEBI:72583 [0,2,0,0,0,0|1,0,0]=3 302 B7R0.1 C(CO)CSCCO CHEBI:87679 [0,2,0,0,0,0|1,0,0]=3 303 B7R0.1 C(CSSCCN)N CHEBI:78757 [0,2,0,0,0,0|1,0,0]=3 304 B7R0.1 C(CSSCCO)O CHEBI:43136 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.1 CCCCCCC=C CHEBI:46708 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.1 CCCCCCCC CHEBI:17590 [0,2,0,0,0,0|2,0,0]=4 307 B7R0.1 CCCCCON=O CHEBI:55344 [0,2,0,0,0,0|1,0,1]=4 308 B7R0.1 CCCCOCCO CHEBI:63921 [0,2,0,0,0,0|1,1,0]=4 309 B7R0.1 CCCSSCCC CHEBI:45758 [0,2,0,0,0,0|2,0,0]=4 310 B7R0.1 CCNCCNCC CHEBI:182290 [0,2,0,0,0,0|2,0,0]=4 311 B7R0.1 COCCOCCO CHEBI:44836 [0,2,0,0,0,0|1,1,0]=4 312 B7R0.1 CSCCC\C=N\O CHEBI:50705 [0,2,0,0,0,0|0,0,1]=3 313 B5R1.1 C1C=CCN1 CHEBI:20198 [1,0,0,1,0,0|0,0,2]=4 314 B5R1.1 C1CC=CC1 CHEBI:49155 [1,0,0,1,0,0|1,0,1]=4 315 B5R1.1 C1CC=NC1 CHEBI:19092 [1,0,0,1,0,0|0,0,2]=4 316 B5R1.1 C1CC=[NH+]C1 CHEBI:36781 [1,0,0,1,0,0|0,0,2]=4 317 B5R1.1 C1CCCC1 CHEBI:23492 [1,0,0,1,0,0|1,0,0]=3 318 B5R1.1 C1CCNC1 CHEBI:33135 [1,0,0,1,0,0|0,0,0]=2 319 B5R1.1 C1CCOC1 CHEBI:26911 [1,0,0,1,0,0|0,1,0]=3 320 B5R1.1 C1CCPC1 CHEBI:33133 [1,0,0,1,0,0|0,1,0]=3 321 B5R1.1 C1CCSC1 CHEBI:48458 [1,0,0,1,0,0|0,0,0]=2 322 B5R1.1 C1CC[AsH]C1 CHEBI:33132 [1,0,0,1,0,0|0,1,0]=3 323 B5R1.1 C1CC[NH2+]C1 CHEBI:52145 [1,0,0,1,0,0|0,0,1]=3 324 B5R1.1 C1CN=CN1 CHEBI:53094 [1,0,0,1,0,0|1,0,1]=4 325 B5R1.1 C1CN=NN1 CHEBI:51258 [1,0,0,1,0,0|2,0,0]=4 326 B5R1.1 C1CNC=C1 CHEBI:32986 [1,0,0,1,0,0|0,0,2]=4 327 B5R1.1 C1CNCN1 CHEBI:33137 [1,0,0,1,0,0|1,0,0]=3 328 B5R1.1 C1CNNC1 CHEBI:33138 [1,0,0,1,0,0|1,0,0]=3 329 B5R1.1 C1CNNN1 CHEBI:51264 [1,0,0,1,0,0|2,0,0]=4 330 B5R1.1 C1CNOC1 CHEBI:50311 [1,0,0,1,0,0|0,1,0]=3 331 B5R1.1 C1CNSC1 CHEBI:50121 [1,0,0,1,0,0|0,0,0]=2 332 B5R1.1 C1COCN1 CHEBI:50310 [1,0,0,1,0,0|0,1,0]=3 333 B5R1.1 C1COCO1 CHEBI:87597 [1,0,0,1,0,0|1,1,0]=4 334 B5R1.1 C1CSCN1 CHEBI:50120 [1,0,0,1,0,0|0,0,0]=2 335 B5R1.1 C1CSCS1 CHEBI:38079 [1,0,0,1,0,0|1,0,0]=3 336 B5R1.1 C1CSSC1 CHEBI:38226 [1,0,0,1,0,0|1,0,0]=3 337 B5R1.1 C1NCNN1 CHEBI:51265 [1,0,0,1,0,0|2,0,0]=4 338 B5R1.2 C1CNC1=O CHEBI:327119 [1,0,0,1,0,0|0,1,1]=4 339 B5R1.3 C1C(O1)CBr CHEBI:18718 [1,0,0,1,0,0|1,1,0]=4 340 B5R1.3 C1C(O1)CCl CHEBI:37144 [1,0,0,1,0,0|1,1,0]=4 341 B5R1.3 C1C(O1)CO CHEBI:30966 [1,0,0,1,0,0|1,1,0]=4 342 B5R1.3 C1[C@@H](O1)CCl CHEBI:18662 [1,0,0,1,0,0|1,1,0]=4 343 B5R1.3 C1[C@@H](O1)CO CHEBI:38690 [1,0,0,1,0,0|1,1,0]=4 344 B5R1.3 C1[C@H](O1)CCl CHEBI:37145 [1,0,0,1,0,0|1,1,0]=4 345 B5R1.3 C1[C@H](O1)CO CHEBI:18664 [1,0,0,1,0,0|1,1,0]=4 346 B5R1.3 C=CC1CN1 CHEBI:51318 [1,0,0,1,0,0|0,0,2]=4 347 B7R1.1 C1CC(NC1)CN CHEBI:50468 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.1 C1CC(NC1)CO CHEBI:59652 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.1 C1CN=C(N1)CCl CHEBI:53552 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.1 C1CN=C(N1)CCl CHEBI:53553 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.1 C1C[C@@H](NC1)CN CHEBI:50470 [0,1,0,1,0,0|1,0,0]=3 352 B7R1.1 C1C[C@@H](NC1)CO CHEBI:84258 [0,1,0,1,0,0|1,0,0]=3 353 B7R1.1 C1C[C@H](NC1)CN CHEBI:44632 [0,1,0,1,0,0|1,0,0]=3 354 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.3 C1CCC(CC1)Cl CHEBI:39156 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.3 C1CCC(CC1)N CHEBI:15773 [0,1,0,1,0,0|1,0,0]=3 357 B7R1.3 C1CCC(CC1)O CHEBI:18099 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.3 C1CCC(CC1)[NH3+] CHEBI:42939 [0,1,0,1,0,0|1,0,1]=4 359 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [0,1,0,1,0,0|1,0,1]=4 360 B7R1.4 C1C(C(=O)NS1)N CHEBI:64599 [0,1,0,1,0,0|1,0,1]=4 361 B7R1.4 C1COC(=O)C1N CHEBI:17289 [0,1,0,1,0,0|0,1,1]=4 362 B7R1.4 C1COC(=O)[C@@H]1N CHEBI:30657 [0,1,0,1,0,0|0,1,1]=4 363 B7R1.4 C1COC(=O)[C@H]1N CHEBI:30655 [0,1,0,1,0,0|0,1,1]=4 364 B7R1.4 C1CSC(=O)[C@H]1N CHEBI:60315 [0,1,0,1,0,0|0,0,1]=3 365 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [0,1,0,1,0,0|1,0,1]=4 366 B7R1.4 CN1CCCC1=O CHEBI:7307 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.5 CCC[C@H]1[C@H](O1)C CHEBI:84216 [0,1,0,1,0,0|1,1,0]=4 368 B7R1.18 C1CNC1C(=O)O CHEBI:38108 [0,1,0,1,0,0|2,0,0]=4 369 B7R1.18 C1CN[C@@H]1C(=O)O CHEBI:6198 [0,1,0,1,0,0|2,0,0]=4 370 B7R1.18 C1CN[C@H]1C(=O)O CHEBI:38109 [0,1,0,1,0,0|2,0,0]=4 371 B7R1.24 C1CCCNCC1 CHEBI:32616 [0,1,0,1,0,0|1,0,0]=3 372 B7R1.24 C1CCCOCC1 CHEBI:49106 [0,1,0,1,0,0|1,1,0]=4 373 B7R2.1 C1C(O1)C2CO2 CHEBI:23704 [0,0,0,2,0,0|1,1,0]=4 374 B7R2.1 C1[C@@H](O1)[C@@H]2CO2 CHEBI:51046 [0,0,0,2,0,0|1,1,0]=4 375 B7R2.1 C1[C@@H](O1)[C@H]2CO2 CHEBI:51048 [0,0,0,2,0,0|1,1,0]=4 376 B7R2.1 C1[C@H](O1)[C@@H]2CO2 CHEBI:51047 [0,0,0,2,0,0|1,1,0]=4