0 B4R0.2 C#CCCO CHEBI:27444 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.2 C(CN)C#N CHEBI:27413 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.2 C(CN)C=O CHEBI:18090 [0,0,0,0,0,0|3,0,1]=4 3 B4R0.2 C(CN)C=O CHEBI:27390 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.2 C(CN)CN CHEBI:15725 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.2 C(CN)CN CHEBI:35411 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.2 C(CN)CS CHEBI:38933 [0,0,0,0,0,0|3,0,0]=3 7 B4R0.2 C(CO)C=O CHEBI:17871 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.2 C(CO)CO CHEBI:16109 [0,0,0,0,0,0|3,0,0]=3 9 B4R0.2 C(CO)NN CHEBI:50098 [0,0,0,0,0,0|4,0,0]=4 10 B4R0.2 C(CS)CS CHEBI:44864 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.2 C(C[NH3+])C#N CHEBI:91086 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.2 C(C[NH3+])C=O CHEBI:58374 [0,0,0,0,0,0|3,0,1]=4 13 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:57484 [0,0,0,0,0,0|3,0,0]=3 14 B4R0.2 C(C[NH3+])C[NH3+] CHEBI:70977 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.2 C(NCS)S CHEBI:32670 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.2 C(NC[S-])[S-] CHEBI:32671 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.2 C(OCCl)Cl CHEBI:82270 [0,0,0,0,0,0|2,1,0]=3 18 B4R0.2 C(\C=C/Cl)Cl CHEBI:18809 [0,0,0,0,0,0|3,0,1]=4 19 B4R0.2 C(\C=C/Cl)O CHEBI:28967 [0,0,0,0,0,0|3,0,1]=4 20 B4R0.2 C(\C=C\Cl)Cl CHEBI:18624 [0,0,0,0,0,0|3,0,1]=4 21 B4R0.2 C(\C=C\Cl)O CHEBI:23120 [0,0,0,0,0,0|3,0,1]=4 22 B4R0.2 C(\C=C\Cl)O CHEBI:28960 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.2 CCCC#N CHEBI:51937 [0,0,0,0,0,0|2,0,1]=3 24 B4R0.2 CCCC=O CHEBI:15743 [0,0,0,0,0,0|2,0,1]=3 25 B4R0.2 CCCCC CHEBI:37830 [0,0,0,0,0,0|1,0,0]=1 26 B4R0.2 CCCCN CHEBI:43799 [0,0,0,0,0,0|2,0,0]=2 27 B4R0.2 CCCCO CHEBI:28885 [0,0,0,0,0,0|2,0,0]=2 28 B4R0.2 CCCC[SnH3] CHEBI:22966 [0,0,0,0,0,0|2,0,0]=2 29 B4R0.2 CCCSO CHEBI:91018 [0,0,0,0,0,0|3,0,0]=3 30 B4R0.2 CCN=C=O CHEBI:85107 [0,0,0,0,0,0|2,0,1]=3 31 B4R0.2 CCN=C=S CHEBI:85098 [0,0,0,0,0,0|2,0,1]=3 32 B4R0.2 CCNCC CHEBI:85259 [0,0,0,0,0,0|1,0,0]=1 33 B4R0.2 CCOC=O CHEBI:52342 [0,0,0,0,0,0|1,1,1]=3 34 B4R0.2 CCOCC CHEBI:35702 [0,0,0,0,0,0|0,1,0]=1 35 B4R0.2 CCSCC CHEBI:27710 [0,0,0,0,0,0|0,0,0]=0 36 B4R0.2 CCSCS CHEBI:38829 [0,0,0,0,0,0|1,0,0]=1 37 B4R0.2 CC[NH2+]CC CHEBI:132181 [0,0,0,0,0,0|1,0,0]=1 38 B4R0.2 CC[Zn]CC CHEBI:51496 [0,0,0,0,0,0|1,0,0]=1 39 B4R0.2 CNCCO CHEBI:21763 [0,0,0,0,0,0|3,0,0]=3 40 B4R0.2 COCCO CHEBI:46790 [0,0,0,0,0,0|3,0,0]=3 41 B4R0.2 COCOC CHEBI:48341 [0,0,0,0,0,0|3,0,0]=3 42 B4R0.2 CSCCO CHEBI:63861 [0,0,0,0,0,0|3,0,0]=3 43 B4R0.2 C\C=C\C=C CHEBI:74165 [0,0,0,0,0,0|1,0,3]=4 44 B4R0.2 C\C=C\C=O CHEBI:41607 [0,0,0,0,0,0|2,0,2]=4 45 B4R0.2 C\C=C\CO CHEBI:62891 [0,0,0,0,0,0|2,0,1]=3 46 B4R0.2 SSSSS CHEBI:50374 [0,0,0,0,0,0|4,0,0]=4 47 B4R0.2 SSSS[S-] CHEBI:30611 [0,0,0,0,0,0|4,0,0]=4 48 B4R0.2 [*]CCC=O CHEBI:84587 [0,0,0,0,0,0|3,0,1]=4 49 B4R0.2 [*]SSS[*] CHEBI:78493 [0,0,0,0,0,0|4,0,0]=4 50 B4R0.2 [Li]CCCC CHEBI:51469 [0,0,0,0,0,0|2,0,0]=2 51 B4R0.2 [S-]SSS[S-] CHEBI:45147 [0,0,0,0,0,0|4,0,0]=4 52 B3R0.1 C#CCO CHEBI:28905 [1,0,0,0,0,0|1,0,2]=4 53 B3R0.1 C(C=O)Cl CHEBI:27871 [1,0,0,0,0,0|2,0,1]=4 54 B3R0.1 C(C=O)F CHEBI:14272 [1,0,0,0,0,0|2,0,1]=4 55 B3R0.1 C(C=O)N CHEBI:17628 [1,0,0,0,0,0|2,0,1]=4 56 B3R0.1 C(C=O)O CHEBI:17071 [1,0,0,0,0,0|2,0,1]=4 57 B3R0.1 C(C=O)[NH3+] CHEBI:58213 [1,0,0,0,0,0|2,0,1]=4 58 B3R0.1 C(CBr)Br CHEBI:28534 [1,0,0,0,0,0|2,0,0]=3 59 B3R0.1 C(CBr)Cl CHEBI:19032 [1,0,0,0,0,0|2,0,0]=3 60 B3R0.1 C(CCl)Cl CHEBI:27789 [1,0,0,0,0,0|2,0,0]=3 61 B3R0.1 C(CCl)O CHEBI:28200 [1,0,0,0,0,0|2,0,0]=3 62 B3R0.1 C(CN)N CHEBI:30346 [1,0,0,0,0,0|2,0,0]=3 63 B3R0.1 C(CN)N CHEBI:30347 [1,0,0,0,0,0|2,0,0]=3 64 B3R0.1 C(CN)N CHEBI:53626 [1,0,0,0,0,0|2,0,0]=3 65 B3R0.1 C(CO)N CHEBI:16000 [1,0,0,0,0,0|2,0,0]=3 66 B3R0.1 C(CO)O CHEBI:30742 [1,0,0,0,0,0|2,0,0]=3 67 B3R0.1 C(CO)[NH3+] CHEBI:57603 [1,0,0,0,0,0|2,0,0]=3 68 B3R0.1 C(CO)[NH3+] CHEBI:63878 [1,0,0,0,0,0|2,0,0]=3 69 B3R0.1 C(CS)N CHEBI:17141 [1,0,0,0,0,0|2,0,0]=3 70 B3R0.1 C(CS)O CHEBI:41218 [1,0,0,0,0,0|2,0,0]=3 71 B3R0.1 C(CS)[NH3+] CHEBI:58029 [1,0,0,0,0,0|2,0,0]=3 72 B3R0.1 C=CCO CHEBI:16605 [1,0,0,0,0,0|1,0,2]=4 73 B3R0.1 CC#N=S CHEBI:47842 [1,0,0,0,0,0|2,0,1]=4 74 B3R0.1 CC#[N+][O-] CHEBI:47841 [1,0,0,0,0,0|2,0,1]=4 75 B3R0.1 CC=C=C CHEBI:39480 [1,0,0,0,0,0|0,0,3]=4 76 B3R0.1 CC=[N+]=[N-] CHEBI:87492 [1,0,0,0,0,0|2,0,1]=4 77 B3R0.1 CCC#C CHEBI:48087 [1,0,0,0,0,0|0,0,2]=3 78 B3R0.1 CCC#N CHEBI:26307 [1,0,0,0,0,0|1,0,1]=3 79 B3R0.1 CCC=C CHEBI:48362 [1,0,0,0,0,0|0,0,2]=3 80 B3R0.1 CCC=O CHEBI:17153 [1,0,0,0,0,0|1,0,1]=3 81 B3R0.1 CCCBr CHEBI:47105 [1,0,0,0,0,0|1,0,0]=2 82 B3R0.1 CCCC CHEBI:37808 [1,0,0,0,0,0|0,0,0]=1 83 B3R0.1 CCCN CHEBI:39870 [1,0,0,0,0,0|1,0,0]=2 84 B3R0.1 CCCO CHEBI:28831 [1,0,0,0,0,0|1,0,0]=2 85 B3R0.1 CCCP CHEBI:35891 [1,0,0,0,0,0|1,0,0]=2 86 B3R0.1 CCCS CHEBI:8473 [1,0,0,0,0,0|1,0,0]=2 87 B3R0.1 CCC[NH3+] CHEBI:566825 [1,0,0,0,0,0|1,0,0]=2 88 B3R0.1 CCN=O CHEBI:50722 [1,0,0,0,0,0|2,0,0]=3 89 B3R0.1 CCOC CHEBI:39832 [1,0,0,0,0,0|0,1,0]=2 90 B3R0.1 CC[Mg]Cl CHEBI:51239 [1,0,0,0,0,0|2,0,0]=3 91 B3R0.1 CN=C=O CHEBI:59059 [1,0,0,0,0,0|2,0,1]=4 92 B3R0.1 CN=C=S CHEBI:78337 [1,0,0,0,0,0|2,0,1]=4 93 B3R0.1 CNC=O CHEBI:7438 [1,0,0,0,0,0|2,0,1]=4 94 B3R0.1 CNNC CHEBI:73755 [1,0,0,0,0,0|2,0,0]=3 95 B3R0.1 CNNC CHEBI:73759 [1,0,0,0,0,0|2,0,0]=3 96 B3R0.1 COC#N CHEBI:38907 [1,0,0,0,0,0|1,1,1]=4 97 B3R0.1 COC=O CHEBI:77699 [1,0,0,0,0,0|1,1,1]=4 98 B3R0.1 COCO CHEBI:46791 [1,0,0,0,0,0|1,1,0]=3 99 B3R0.1 COOC CHEBI:35928 [1,0,0,0,0,0|1,1,0]=3 100 B3R0.1 CSC#N CHEBI:61112 [1,0,0,0,0,0|1,0,1]=3 101 B3R0.1 CSSC CHEBI:4608 [1,0,0,0,0,0|1,0,0]=2 102 B3R0.1 C[NH2+][NH2+]C CHEBI:73760 [1,0,0,0,0,0|2,0,0]=3 103 B3R0.1 C[Te][Te]C CHEBI:68648 [1,0,0,0,0,0|1,1,0]=3 104 B3R0.1 C\C=C/C CHEBI:48366 [1,0,0,0,0,0|0,0,2]=3 105 B3R0.1 C\C=C\C CHEBI:48363 [1,0,0,0,0,0|0,0,2]=3 106 B3R0.1 C\C=C\C CHEBI:48365 [1,0,0,0,0,0|0,0,2]=3 107 B3R0.1 C\C=C\S CHEBI:59723 [1,0,0,0,0,0|1,0,2]=4 108 B3R0.1 C\C=N/N CHEBI:38538 [1,0,0,0,0,0|2,0,1]=4 109 B3R0.1 C\C=N/O CHEBI:50719 [1,0,0,0,0,0|2,0,1]=4 110 B3R0.1 C\C=N\N CHEBI:38535 [1,0,0,0,0,0|2,0,1]=4 111 B3R0.1 C\C=N\N CHEBI:38536 [1,0,0,0,0,0|2,0,1]=4 112 B3R0.1 C\C=N\O CHEBI:28465 [1,0,0,0,0,0|2,0,1]=4 113 B3R0.1 C\C=N\O CHEBI:50718 [1,0,0,0,0,0|2,0,1]=4 114 B3R0.1 OSSO CHEBI:35921 [1,0,0,0,0,0|3,0,0]=4 115 B3R0.1 OSS[O-] CHEBI:35922 [1,0,0,0,0,0|3,0,0]=4 116 B3R0.1 SSSS CHEBI:50364 [1,0,0,0,0,0|3,0,0]=4 117 B3R0.1 SSS[S-] CHEBI:30610 [1,0,0,0,0,0|3,0,0]=4 118 B3R0.1 [*]CN[*] CHEBI:50981 [1,0,0,0,0,0|3,0,0]=4 119 B3R0.1 [*]C[NH2+][*] CHEBI:58855 [1,0,0,0,0,0|3,0,0]=4 120 B3R0.1 [*]SS[*] CHEBI:35489 [1,0,0,0,0,0|3,0,0]=4 121 B3R0.1 [Li]C#CC CHEBI:51473 [1,0,0,0,0,0|1,0,2]=4 122 B3R0.1 [O-]SS[O-] CHEBI:29392 [1,0,0,0,0,0|3,0,0]=4 123 B3R0.1 [S-]SS[S-] CHEBI:29403 [1,0,0,0,0,0|3,0,0]=4 124 B5R0.1 CC#[N+][C-](C)C CHEBI:47847 [0,1,0,0,0,0|1,0,2]=4 125 B5R0.1 CC(=C)CCO CHEBI:62898 [0,1,0,0,0,0|2,0,1]=4 126 B5R0.1 CC(=CCO)C CHEBI:16019 [0,1,0,0,0,0|2,0,1]=4 127 B5R0.1 CC(=O)CCO CHEBI:41268 [0,1,0,0,0,0|2,0,1]=4 128 B5R0.1 CC(C)CC=O CHEBI:16638 [0,1,0,0,0,0|2,0,1]=4 129 B5R0.1 CC(C)CCN CHEBI:43689 [0,1,0,0,0,0|2,0,0]=3 130 B5R0.1 CC(C)CCO CHEBI:15837 [0,1,0,0,0,0|2,0,0]=3 131 B5R0.1 CC(C)CNO CHEBI:131928 [0,1,0,0,0,0|3,0,0]=4 132 B5R0.1 CC(C)\C=C\O CHEBI:77922 [0,1,0,0,0,0|2,0,1]=4 133 B5R0.1 CC(C)\C=N/O CHEBI:61144 [0,1,0,0,0,0|3,0,0]=4 134 B5R0.1 CC(C)\C=N\O CHEBI:17502 [0,1,0,0,0,0|3,0,0]=4 135 B5R0.1 CC(C)\C=N\O CHEBI:61143 [0,1,0,0,0,0|3,0,0]=4 136 B5R0.1 CC(CCO)O CHEBI:52683 [0,1,0,0,0,0|2,0,0]=3 137 B5R0.1 CC=CC(=O)C CHEBI:89540 [0,1,0,0,0,0|1,0,2]=4 138 B5R0.1 CCCC(=O)C CHEBI:16472 [0,1,0,0,0,0|1,0,1]=3 139 B5R0.1 CCCC(=O)N CHEBI:50724 [0,1,0,0,0,0|2,0,1]=4 140 B5R0.1 CCCC(=O)O CHEBI:30772 [0,1,0,0,0,0|2,0,1]=4 141 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [0,1,0,0,0,0|2,0,1]=4 142 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [0,1,0,0,0,0|2,0,1]=4 143 B5R0.1 CCCC(C)O CHEBI:77518 [0,1,0,0,0,0|1,0,0]=2 144 B5R0.1 CCC[N+](=O)[O-] CHEBI:76261 [0,1,0,0,0,0|3,0,0]=4 145 B5R0.1 CCNC(=O)C CHEBI:87370 [0,1,0,0,0,0|1,0,1]=3 146 B5R0.1 CCOC(=O)C CHEBI:27750 [0,1,0,0,0,0|0,1,1]=3 147 B5R0.1 CCOC(=O)N CHEBI:17967 [0,1,0,0,0,0|1,1,1]=4 148 B5R0.1 CCOC(=O)O CHEBI:50849 [0,1,0,0,0,0|1,1,1]=4 149 B5R0.1 CCOP(=O)O CHEBI:40926 [0,1,0,0,0,0|2,1,0]=4 150 B5R0.1 CCOP(=O)[O-] CHEBI:84033 [0,1,0,0,0,0|2,1,0]=4 151 B5R0.1 CN(C)CCCl CHEBI:78153 [0,1,0,0,0,0|3,0,0]=4 152 B5R0.1 CN(C)CCCl CHEBI:78155 [0,1,0,0,0,0|3,0,0]=4 153 B5R0.1 CN(C)CCO CHEBI:271436 [0,1,0,0,0,0|3,0,0]=4 154 B5R0.1 C[C@@H](CCO)O CHEBI:52688 [0,1,0,0,0,0|2,0,0]=3 155 B5R0.1 C[C@H](CCO)O CHEBI:52687 [0,1,0,0,0,0|2,0,0]=3 156 B5R0.1 C[NH+](C)CCCl CHEBI:78154 [0,1,0,0,0,0|3,0,0]=4 157 B5R0.1 C[S+](C)CCO CHEBI:63035 [0,1,0,0,0,0|3,0,0]=4 158 B5R0.1 C\[N+](=N\CO)\[O-] CHEBI:29323 [0,1,0,0,0,0|3,0,0]=4 159 B5R0.1 [*]C(=O)OCC CHEBI:13209 [0,1,0,0,0,0|1,1,1]=4 160 B5R0.1 [Li]C(=C)OCC CHEBI:59557 [0,1,0,0,0,0|0,1,2]=4 161 B5R0.2 C(C#CCO)O CHEBI:16413 [0,1,0,0,0,0|2,0,1]=4 162 B5R0.2 C(CC=O)CN CHEBI:17769 [0,1,0,0,0,0|2,0,1]=4 163 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [0,1,0,0,0,0|2,0,1]=4 164 B5R0.2 C(CCCl)CO CHEBI:87310 [0,1,0,0,0,0|2,0,0]=3 165 B5R0.2 C(CCN)CN CHEBI:17148 [0,1,0,0,0,0|2,0,0]=3 166 B5R0.2 C(CCO)CO CHEBI:41189 [0,1,0,0,0,0|2,0,0]=3 167 B5R0.2 C(CC[NH3+])C[NH3+] CHEBI:326268 [0,1,0,0,0,0|2,0,0]=3 168 B5R0.2 CCCCC=C CHEBI:24579 [0,1,0,0,0,0|1,0,1]=3 169 B5R0.2 CCCCC=O CHEBI:84069 [0,1,0,0,0,0|1,0,1]=3 170 B5R0.2 CCCCCC CHEBI:29021 [0,1,0,0,0,0|1,0,0]=2 171 B5R0.2 CCCCCN CHEBI:74848 [0,1,0,0,0,0|1,0,0]=2 172 B5R0.2 CCCCCO CHEBI:44884 [0,1,0,0,0,0|1,0,0]=2 173 B5R0.2 CCCCNC CHEBI:59019 [0,1,0,0,0,0|1,0,0]=2 174 B5R0.2 CCC\C=N\O CHEBI:59012 [0,1,0,0,0,0|2,0,1]=4 175 B5R0.2 CCOCCO CHEBI:46788 [0,1,0,0,0,0|0,1,0]=2 176 B5R0.2 CCOOCC CHEBI:35929 [0,1,0,0,0,0|0,1,0]=2 177 B5R0.2 CCSCCS CHEBI:38625 [0,1,0,0,0,0|0,0,0]=1 178 B5R0.2 CC\C=C\C=O CHEBI:61722 [0,1,0,0,0,0|1,0,2]=4 179 B5R0.2 COCCOC CHEBI:42263 [0,1,0,0,0,0|2,0,0]=3 180 B5R0.2 CSCCC=O CHEBI:49017 [0,1,0,0,0,0|2,0,1]=4 181 B5R0.2 CSCCCN CHEBI:16696 [0,1,0,0,0,0|2,0,0]=3 182 B5R0.2 CSCCCO CHEBI:49019 [0,1,0,0,0,0|2,0,0]=3 183 B5R0.2 CSCCC[NH3+] CHEBI:57866 [0,1,0,0,0,0|2,0,0]=3 184 B5R0.2 CSC\C=N\O CHEBI:50716 [0,1,0,0,0,0|3,0,0]=4 185 B5R0.2 CSSCC=C CHEBI:6854 [0,1,0,0,0,0|1,0,1]=3 186 B5R0.3 C(C(=O)CO)O CHEBI:16016 [0,1,0,0,0,0|3,0,0]=4 187 B5R0.3 C(C(CBr)Br)Br CHEBI:18859 [0,1,0,0,0,0|3,0,0]=4 188 B5R0.3 C(C(CBr)O)O CHEBI:18719 [0,1,0,0,0,0|3,0,0]=4 189 B5R0.3 C(C(CCl)O)Cl CHEBI:18917 [0,1,0,0,0,0|3,0,0]=4 190 B5R0.3 C(C(CCl)O)O CHEBI:18721 [0,1,0,0,0,0|3,0,0]=4 191 B5R0.3 C(C(CO)O)O CHEBI:17522 [0,1,0,0,0,0|3,0,0]=4 192 B5R0.3 C(C(CO)O)O CHEBI:17754 [0,1,0,0,0,0|3,0,0]=4 193 B5R0.3 C(C(CS)O)O CHEBI:74537 [0,1,0,0,0,0|3,0,0]=4 194 B5R0.3 C(C(CS)S)O CHEBI:64198 [0,1,0,0,0,0|3,0,0]=4 195 B5R0.3 C([C@H](CCl)O)O CHEBI:18663 [0,1,0,0,0,0|3,0,0]=4 196 B5R0.3 C([C@H](CS)O)O CHEBI:45619 [0,1,0,0,0,0|3,0,0]=4 197 B5R0.3 CCC(=O)CC CHEBI:87755 [0,1,0,0,0,0|1,0,0]=2 198 B5R0.3 CCC(C)C#N CHEBI:61669 [0,1,0,0,0,0|2,0,1]=4 199 B5R0.3 CCC(C)C=O CHEBI:16182 [0,1,0,0,0,0|2,0,1]=4 200 B5R0.3 CCC(C)CO CHEBI:48945 [0,1,0,0,0,0|2,0,0]=3 201 B5R0.3 CCC(C)NC CHEBI:84267 [0,1,0,0,0,0|2,0,0]=3 202 B5R0.3 CCC(CC)N CHEBI:84248 [0,1,0,0,0,0|1,0,0]=2 203 B5R0.3 CCC(CC)O CHEBI:77519 [0,1,0,0,0,0|1,0,0]=2 204 B5R0.3 CCC(CO)O CHEBI:52682 [0,1,0,0,0,0|2,0,0]=3 205 B5R0.3 CCC(C[SnH3])O CHEBI:22843 [0,1,0,0,0,0|2,0,0]=3 206 B5R0.3 CC[C@@H](C)CO CHEBI:50624 [0,1,0,0,0,0|2,0,0]=3 207 B5R0.3 CC[C@@H](CO)O CHEBI:52686 [0,1,0,0,0,0|2,0,0]=3 208 B5R0.3 CC[C@H](C)CO CHEBI:50625 [0,1,0,0,0,0|2,0,0]=3 209 B5R0.3 CC[C@H](CO)O CHEBI:52685 [0,1,0,0,0,0|2,0,0]=3 210 B5R0.3 CNC(=O)CS CHEBI:38731 [0,1,0,0,0,0|3,0,0]=4 211 B5R0.3 CNC(=O)NC CHEBI:80472 [0,1,0,0,0,0|3,0,0]=4 212 B5R0.3 COC(=O)CN CHEBI:87375 [0,1,0,0,0,0|3,0,0]=4 213 B5R0.3 COC(=O)OC CHEBI:36596 [0,1,0,0,0,0|3,0,0]=4 214 B5R0.3 COS(=O)OC CHEBI:48858 [0,1,0,0,0,0|2,0,1]=4 215 B5R0.3 CO[Se](=O)OC CHEBI:48842 [0,1,0,0,0,0|2,1,0]=4 216 B5R1.1 C1C=CCN1 CHEBI:20198 [0,0,0,1,0,0|1,0,2]=4 217 B5R1.1 C1CC=CC1 CHEBI:49155 [0,0,0,1,0,0|1,0,1]=3 218 B5R1.1 C1CC=NC1 CHEBI:19092 [0,0,0,1,0,0|1,0,1]=3 219 B5R1.1 C1CC=[NH+]C1 CHEBI:36781 [0,0,0,1,0,0|1,0,1]=3 220 B5R1.1 C1CCCC1 CHEBI:23492 [0,0,0,1,0,0|1,0,0]=2 221 B5R1.1 C1CCNC1 CHEBI:33135 [0,0,0,1,0,0|1,0,0]=2 222 B5R1.1 C1CCOC1 CHEBI:26911 [0,0,0,1,0,0|0,1,0]=2 223 B5R1.1 C1CCPC1 CHEBI:33133 [0,0,0,1,0,0|1,0,0]=2 224 B5R1.1 C1CCSC1 CHEBI:48458 [0,0,0,1,0,0|0,0,0]=1 225 B5R1.1 C1CC[AsH]C1 CHEBI:33132 [0,0,0,1,0,0|1,0,0]=2 226 B5R1.1 C1CC[NH2+]C1 CHEBI:52145 [0,0,0,1,0,0|1,0,0]=2 227 B5R1.1 C1CN=CN1 CHEBI:53094 [0,0,0,1,0,0|2,0,1]=4 228 B5R1.1 C1CN=NN1 CHEBI:51258 [0,0,0,1,0,0|3,0,0]=4 229 B5R1.1 C1CNC=C1 CHEBI:32986 [0,0,0,1,0,0|1,0,2]=4 230 B5R1.1 C1CNCN1 CHEBI:33137 [0,0,0,1,0,0|2,0,0]=3 231 B5R1.1 C1CNNC1 CHEBI:33138 [0,0,0,1,0,0|2,0,0]=3 232 B5R1.1 C1CNNN1 CHEBI:51264 [0,0,0,1,0,0|3,0,0]=4 233 B5R1.1 C1CNOC1 CHEBI:50311 [0,0,0,1,0,0|1,1,0]=3 234 B5R1.1 C1CNSC1 CHEBI:50121 [0,0,0,1,0,0|1,0,0]=2 235 B5R1.1 C1COC=C1 CHEBI:51662 [0,0,0,1,0,0|0,1,2]=4 236 B5R1.1 C1COCN1 CHEBI:50310 [0,0,0,1,0,0|1,1,0]=3 237 B5R1.1 C1COCO1 CHEBI:87597 [0,0,0,1,0,0|1,1,0]=3 238 B5R1.1 C1CSCN1 CHEBI:50120 [0,0,0,1,0,0|1,0,0]=2 239 B5R1.1 C1CSCS1 CHEBI:38079 [0,0,0,1,0,0|1,0,0]=2 240 B5R1.1 C1CSSC1 CHEBI:38226 [0,0,0,1,0,0|1,0,0]=2 241 B5R1.1 C1NCNN1 CHEBI:51265 [0,0,0,1,0,0|3,0,0]=4 242 B5R1.2 C1CNC1=O CHEBI:327119 [0,0,0,1,0,0|2,0,1]=4 243 B5R1.2 C1COC1=O CHEBI:49073 [0,0,0,1,0,0|1,1,1]=4 244 B5R1.3 C1C(O1)CBr CHEBI:18718 [0,0,0,1,0,0|3,0,0]=4 245 B5R1.3 C1C(O1)CCl CHEBI:37144 [0,0,0,1,0,0|3,0,0]=4 246 B5R1.3 C1C(O1)CO CHEBI:30966 [0,0,0,1,0,0|3,0,0]=4 247 B5R1.3 C1[C@@H](O1)CCl CHEBI:18662 [0,0,0,1,0,0|3,0,0]=4 248 B5R1.3 C1[C@@H](O1)CO CHEBI:38690 [0,0,0,1,0,0|3,0,0]=4 249 B5R1.3 C1[C@H](O1)CCl CHEBI:37145 [0,0,0,1,0,0|3,0,0]=4 250 B5R1.3 C1[C@H](O1)CO CHEBI:18664 [0,0,0,1,0,0|3,0,0]=4 251 B5R1.3 C=CN1CC1 CHEBI:51317 [0,0,0,1,0,0|1,0,2]=4 252 B2R0.1 C(#N)S CHEBI:29200 [2,0,0,0,0,0|1,0,1]=4 253 B2R0.1 C(Br)Br CHEBI:47077 [2,0,0,0,0,0|2,0,0]=4 254 B2R0.1 C(Cl)Br CHEBI:17194 [2,0,0,0,0,0|2,0,0]=4 255 B2R0.1 C(Cl)Cl CHEBI:15767 [2,0,0,0,0,0|2,0,0]=4 256 B2R0.1 C(F)F CHEBI:47855 [2,0,0,0,0,0|2,0,0]=4 257 B2R0.1 C(N)N CHEBI:35413 [2,0,0,0,0,0|2,0,0]=4 258 B2R0.1 C(O)O CHEBI:48397 [2,0,0,0,0,0|1,1,0]=4 259 B2R0.1 CC#C CHEBI:48086 [2,0,0,0,0,0|0,0,2]=4 260 B2R0.1 CC#N CHEBI:38472 [2,0,0,0,0,0|1,0,1]=4 261 B2R0.1 CC=C CHEBI:16052 [2,0,0,0,0,0|0,0,2]=4 262 B2R0.1 CC=O CHEBI:15343 [2,0,0,0,0,0|0,1,1]=4 263 B2R0.1 CC=O CHEBI:16571 [2,0,0,0,0,0|0,1,1]=4 264 B2R0.1 CCC CHEBI:32879 [2,0,0,0,0,0|0,0,0]=2 265 B2R0.1 CCCl CHEBI:47554 [2,0,0,0,0,0|1,0,0]=3 266 B2R0.1 CCI CHEBI:42487 [2,0,0,0,0,0|1,0,0]=3 267 B2R0.1 CCN CHEBI:15862 [2,0,0,0,0,0|1,0,0]=3 268 B2R0.1 CCO CHEBI:16236 [2,0,0,0,0,0|0,1,0]=3 269 B2R0.1 CCO CHEBI:17246 [2,0,0,0,0,0|0,1,0]=3 270 B2R0.1 CCP CHEBI:35889 [2,0,0,0,0,0|1,0,0]=3 271 B2R0.1 CC[Hg+] CHEBI:33204 [2,0,0,0,0,0|1,0,0]=3 272 B2R0.1 CC[NH3+] CHEBI:566789 [2,0,0,0,0,0|1,0,0]=3 273 B2R0.1 CC[NH3+] CHEBI:63880 [2,0,0,0,0,0|1,0,0]=3 274 B2R0.1 CC[O-] CHEBI:52092 [2,0,0,0,0,0|0,1,0]=3 275 B2R0.1 CC[O-] CHEBI:52096 [2,0,0,0,0,0|0,1,0]=3 276 B2R0.1 CNC CHEBI:17170 [2,0,0,0,0,0|1,0,0]=3 277 B2R0.1 COC CHEBI:28887 [2,0,0,0,0,0|0,1,0]=3 278 B2R0.1 CPC CHEBI:35888 [2,0,0,0,0,0|1,0,0]=3 279 B2R0.1 CSC CHEBI:17437 [2,0,0,0,0,0|0,0,0]=2 280 B2R0.1 CSO CHEBI:48272 [2,0,0,0,0,0|1,0,0]=3 281 B2R0.1 C[C]=O CHEBI:46887 [2,0,0,0,0,0|0,1,1]=4 282 B2R0.1 C[Hg]C CHEBI:30786 [2,0,0,0,0,0|1,0,0]=3 283 B2R0.1 C[Hg]Cl CHEBI:28216 [2,0,0,0,0,0|2,0,0]=4 284 B2R0.1 C[Mg]Cl CHEBI:51492 [2,0,0,0,0,0|2,0,0]=4 285 B2R0.1 C[N+]#[C-] CHEBI:44177 [2,0,0,0,0,0|1,0,1]=4 286 B2R0.1 C[NH2+]C CHEBI:58040 [2,0,0,0,0,0|1,0,0]=3 287 B2R0.1 C[Se]C CHEBI:4610 [2,0,0,0,0,0|0,1,0]=3 288 B2R0.1 C[Se]O CHEBI:77062 [2,0,0,0,0,0|1,1,0]=4 289 B2R0.1 C[SnH2]C CHEBI:30538 [2,0,0,0,0,0|1,0,0]=3 290 B2R0.1 C[Sn]C CHEBI:30539 [2,0,0,0,0,0|1,0,0]=3 291 B2R0.1 C[Te]C CHEBI:4613 [2,0,0,0,0,0|0,1,0]=3 292 B2R0.1 C[Zn]C CHEBI:51497 [2,0,0,0,0,0|1,0,0]=3 293 B2R0.1 N(=O)S CHEBI:65308 [2,0,0,0,0,0|2,0,0]=4 294 B2R0.1 OSO CHEBI:33536 [2,0,0,0,0,0|2,0,0]=4 295 B2R0.1 OS[O-] CHEBI:33538 [2,0,0,0,0,0|2,0,0]=4 296 B2R0.1 OS[O] CHEBI:29408 [2,0,0,0,0,0|2,0,0]=4 297 B2R0.1 SSS CHEBI:50365 [2,0,0,0,0,0|2,0,0]=4 298 B2R0.1 SS[S-] CHEBI:30609 [2,0,0,0,0,0|2,0,0]=4 299 B2R0.1 [*]CN CHEBI:17062 [2,0,0,0,0,0|2,0,0]=4 300 B2R0.1 [*]CO CHEBI:15734 [2,0,0,0,0,0|1,1,0]=4 301 B2R0.1 [C-]#[N+]S CHEBI:29427 [2,0,0,0,0,0|1,0,1]=4 302 B2R0.1 [Li]CC CHEBI:51468 [2,0,0,0,0,0|1,0,0]=3 303 B2R0.1 [O-]S[O-] CHEBI:29821 [2,0,0,0,0,0|2,0,0]=4 304 B2R0.1 [O-]S[O] CHEBI:29820 [2,0,0,0,0,0|2,0,0]=4 305 B2R0.1 [O]OS CHEBI:29410 [2,0,0,0,0,0|2,0,0]=4 306 B2R0.1 [S-]S[S-] CHEBI:29398 [2,0,0,0,0,0|2,0,0]=4 307 B2R0.1 [S-]S[S] CHEBI:29399 [2,0,0,0,0,0|2,0,0]=4 308 B4R0.1 C(C(Cl)Cl)Cl CHEBI:36018 [1,1,0,0,0,0|2,0,0]=4 309 B4R0.1 CC(=O)CBr CHEBI:51845 [1,1,0,0,0,0|1,0,1]=4 310 B4R0.1 CC(=O)CCl CHEBI:47220 [1,1,0,0,0,0|1,0,1]=4 311 B4R0.1 CC(=O)CN CHEBI:17906 [1,1,0,0,0,0|1,0,1]=4 312 B4R0.1 CC(=O)CO CHEBI:27957 [1,1,0,0,0,0|1,0,1]=4 313 B4R0.1 CC(=O)C[NH3+] CHEBI:58320 [1,1,0,0,0,0|1,0,1]=4 314 B4R0.1 CC(=O)NC CHEBI:87321 [1,1,0,0,0,0|1,0,1]=4 315 B4R0.1 CC(=O)OC CHEBI:77700 [1,1,0,0,0,0|0,1,1]=4 316 B4R0.1 CC(=O)SC CHEBI:51280 [1,1,0,0,0,0|0,0,1]=3 317 B4R0.1 CC(=S)OC CHEBI:51281 [1,1,0,0,0,0|0,1,1]=4 318 B4R0.1 CC(C#N)N CHEBI:27959 [1,1,0,0,0,0|1,0,1]=4 319 B4R0.1 CC(C)C#C CHEBI:87379 [1,1,0,0,0,0|0,0,2]=4 320 B4R0.1 CC(C)C=C CHEBI:77914 [1,1,0,0,0,0|0,0,2]=4 321 B4R0.1 CC(C)C=O CHEBI:48943 [1,1,0,0,0,0|1,0,1]=4 322 B4R0.1 CC(C)CN CHEBI:15997 [1,1,0,0,0,0|1,0,0]=3 323 B4R0.1 CC(C)CO CHEBI:46645 [1,1,0,0,0,0|1,0,0]=3 324 B4R0.1 CC(C)C[NH3+] CHEBI:57601 [1,1,0,0,0,0|1,0,0]=3 325 B4R0.1 CC(C)OC CHEBI:53505 [1,1,0,0,0,0|0,1,0]=3 326 B4R0.1 CC(C=O)O CHEBI:18419 [1,1,0,0,0,0|1,0,1]=4 327 B4R0.1 CC(CCl)O CHEBI:76260 [1,1,0,0,0,0|1,0,0]=3 328 B4R0.1 CC(CN)N CHEBI:30630 [1,1,0,0,0,0|1,0,0]=3 329 B4R0.1 CC(CN)O CHEBI:19030 [1,1,0,0,0,0|1,0,0]=3 330 B4R0.1 CC(CO)O CHEBI:16997 [1,1,0,0,0,0|1,0,0]=3 331 B4R0.1 CC=C(C)C CHEBI:77916 [1,1,0,0,0,0|0,0,2]=4 332 B4R0.1 CCC(=C)C CHEBI:77915 [1,1,0,0,0,0|0,0,1]=3 333 B4R0.1 CCC(=O)C CHEBI:28398 [1,1,0,0,0,0|0,0,1]=3 334 B4R0.1 CCC(=O)N CHEBI:45422 [1,1,0,0,0,0|1,0,1]=4 335 B4R0.1 CCC(=O)O CHEBI:30768 [1,1,0,0,0,0|1,0,1]=4 336 B4R0.1 CCC(=O)[O-] CHEBI:132106 [1,1,0,0,0,0|1,0,1]=4 337 B4R0.1 CCC(=O)[O-] CHEBI:17272 [1,1,0,0,0,0|1,0,1]=4 338 B4R0.1 CCC(=O)[O-] CHEBI:63884 [1,1,0,0,0,0|1,0,1]=4 339 B4R0.1 CCC(=S)C CHEBI:36581 [1,1,0,0,0,0|0,0,1]=3 340 B4R0.1 CCC(C)C CHEBI:30362 [1,1,0,0,0,0|0,0,0]=2 341 B4R0.1 CCC(C)N CHEBI:74526 [1,1,0,0,0,0|0,0,0]=2 342 B4R0.1 CCC(C)O CHEBI:35687 [1,1,0,0,0,0|0,0,0]=2 343 B4R0.1 CC[C@@H](C)O CHEBI:35686 [1,1,0,0,0,0|0,0,0]=2 344 B4R0.1 CC[C@H](C)O CHEBI:45475 [1,1,0,0,0,0|0,0,0]=2 345 B4R0.1 CC[N+](=O)[O-] CHEBI:16268 [1,1,0,0,0,0|2,0,0]=4 346 B4R0.1 C[C@@H](C#N)N CHEBI:50617 [1,1,0,0,0,0|1,0,1]=4 347 B4R0.1 C[C@@H](C=O)O CHEBI:18041 [1,1,0,0,0,0|1,0,1]=4 348 B4R0.1 C[C@@H](CO)N CHEBI:78502 [1,1,0,0,0,0|1,0,0]=3 349 B4R0.1 C[C@@H](CO)O CHEBI:29002 [1,1,0,0,0,0|1,0,0]=3 350 B4R0.1 C[C@@H](CO)[NH3+] CHEBI:85422 [1,1,0,0,0,0|1,0,0]=3 351 B4R0.1 C[C@H](C#N)N CHEBI:50618 [1,1,0,0,0,0|1,0,1]=4 352 B4R0.1 C[C@H](C=O)O CHEBI:17167 [1,1,0,0,0,0|1,0,1]=4 353 B4R0.1 C[C@H](CN)O CHEBI:15675 [1,1,0,0,0,0|1,0,0]=3 354 B4R0.1 C[C@H](CO)O CHEBI:28972 [1,1,0,0,0,0|1,0,0]=3 355 B4R0.1 C[C@H](C[NH3+])O CHEBI:42677 [1,1,0,0,0,0|1,0,0]=3 356 B4R0.1 [*]SC(=O)C CHEBI:17093 [1,1,0,0,0,0|1,0,1]=4 357 B4R0.1 [*][C@H](CO)O CHEBI:27636 [1,1,0,0,0,0|2,0,0]=4 358 B6R0.1 C(CO)C(CO)O CHEBI:88063 [0,2,0,0,0,0|2,0,0]=4 359 B6R0.1 C=C(CCO)CO CHEBI:131368 [0,2,0,0,0,0|2,0,0]=4 360 B6R0.1 CCC(=O)OCC CHEBI:41330 [0,2,0,0,0,0|0,1,0]=3 361 B6R0.1 CCC(C)CCO CHEBI:87381 [0,2,0,0,0,0|1,0,0]=3 362 B6R0.1 CCCC(C#N)N CHEBI:77400 [0,2,0,0,0,0|1,0,1]=4 363 B6R0.1 CCS(=O)CCO CHEBI:38736 [0,2,0,0,0,0|0,0,1]=3 364 B6R0.1 COCC(=O)CO CHEBI:37551 [0,2,0,0,0,0|2,0,0]=4 365 B6R0.3 CC(C(=O)OC)O CHEBI:83221 [0,2,0,0,0,0|2,0,0]=4 366 B6R0.3 CC(C(CO)O)O CHEBI:131388 [0,2,0,0,0,0|2,0,0]=4 367 B6R0.3 CC(C)C(=O)OC CHEBI:73689 [0,2,0,0,0,0|2,0,0]=4 368 B6R0.3 CC(C)C(CO)O CHEBI:65058 [0,2,0,0,0,0|2,0,0]=4 369 B6R0.3 CCC(=O)C(=O)C CHEBI:52774 [0,2,0,0,0,0|1,0,1]=4 370 B6R0.3 CCC(C)C(C)O CHEBI:77520 [0,2,0,0,0,0|1,0,0]=3 371 B6R0.3 C[C@@H](C(=O)OC)O CHEBI:83222 [0,2,0,0,0,0|2,0,0]=4 372 B6R0.3 C[C@H](C(=O)OC)O CHEBI:74611 [0,2,0,0,0,0|2,0,0]=4 373 B6R0.4 CC(=CCCN)C CHEBI:87502 [0,2,0,0,0,0|1,0,1]=4 374 B6R0.4 CC(=O)NCCO CHEBI:74687 [0,2,0,0,0,0|1,0,1]=4 375 B6R0.4 CC(=O)NCCS CHEBI:74410 [0,2,0,0,0,0|1,0,1]=4 376 B6R0.4 CC(=O)SCCN CHEBI:17853 [0,2,0,0,0,0|0,0,1]=3 377 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [0,2,0,0,0,0|0,0,1]=3 378 B6R0.4 CC(C)CCC=O CHEBI:17998 [0,2,0,0,0,0|1,0,1]=4 379 B6R0.4 CC(C)CCCO CHEBI:63910 [0,2,0,0,0,0|1,0,0]=3 380 B6R0.4 CC(C)NCCN CHEBI:84288 [0,2,0,0,0,0|1,0,0]=3 381 B6R0.4 CC(C)\C=N\OC CHEBI:16616 [0,2,0,0,0,0|2,0,0]=4 382 B6R0.4 CC(C)\C=N\OC CHEBI:35961 [0,2,0,0,0,0|2,0,0]=4 383 B6R0.4 CCCCC(=O)N CHEBI:16459 [0,2,0,0,0,0|1,0,1]=4 384 B6R0.4 CCCCC(=O)O CHEBI:17418 [0,2,0,0,0,0|1,0,1]=4 385 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [0,2,0,0,0,0|1,0,1]=4 386 B6R0.4 CCCCN(C)C CHEBI:59023 [0,2,0,0,0,0|1,0,0]=3 387 B6R0.4 CCCOC(=O)C CHEBI:40116 [0,2,0,0,0,0|0,1,1]=4 388 B6R0.4 CCNCC(=O)O CHEBI:15620 [0,2,0,0,0,0|1,0,1]=4 389 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [0,2,0,0,0,0|1,0,1]=4 390 B6R0.5 CCOS(=O)(=O)C CHEBI:23994 [0,2,0,0,0,0|1,1,0]=4 391 B6R0.6 C(CCN)CCN CHEBI:18127 [0,2,0,0,0,0|1,0,0]=3 392 B6R0.6 C(CCN)CCN CHEBI:64701 [0,2,0,0,0,0|1,0,0]=3 393 B6R0.6 C(CCNO)CN CHEBI:50435 [0,2,0,0,0,0|2,0,0]=4 394 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [0,2,0,0,0,0|1,0,0]=3 395 B6R0.6 C(CCl)NCCCl CHEBI:37599 [0,2,0,0,0,0|1,0,0]=3 396 B6R0.6 C(CCl)SCCCl CHEBI:25434 [0,2,0,0,0,0|0,0,0]=2 397 B6R0.6 C(CNCCN)N CHEBI:30629 [0,2,0,0,0,0|1,0,0]=3 398 B6R0.6 C(CNCCN)N CHEBI:3814 [0,2,0,0,0,0|1,0,0]=3 399 B6R0.6 C(CNCCN)N CHEBI:59602 [0,2,0,0,0,0|1,0,0]=3 400 B6R0.6 C(CO)NCCO CHEBI:28123 [0,2,0,0,0,0|1,0,0]=3 401 B6R0.6 C(CO)[NH2+]CCO CHEBI:63877 [0,2,0,0,0,0|1,0,0]=3 402 B6R0.6 C(COCCN)N CHEBI:53541 [0,2,0,0,0,0|0,1,0]=3 403 B6R0.6 C(COCCO)O CHEBI:46807 [0,2,0,0,0,0|0,1,0]=3 404 B6R0.6 C(CSCCO)O CHEBI:75184 [0,2,0,0,0,0|0,0,0]=2 405 B6R0.6 CCCCCC=O CHEBI:88528 [0,2,0,0,0,0|1,0,0]=3 406 B6R0.6 CCCCCCC CHEBI:43098 [0,2,0,0,0,0|1,0,0]=3 407 B6R0.6 CCCCCCN CHEBI:5712 [0,2,0,0,0,0|1,0,0]=3 408 B6R0.6 CCCCCCO CHEBI:87393 [0,2,0,0,0,0|1,0,0]=3 409 B6R0.6 CCCCN=C=O CHEBI:136519 [0,2,0,0,0,0|1,0,1]=4 410 B6R0.6 CCCCN=C=S CHEBI:50534 [0,2,0,0,0,0|1,0,1]=4 411 B6R0.6 CCCCNC=O CHEBI:84287 [0,2,0,0,0,0|1,0,1]=4 412 B6R0.6 CCOCCCO CHEBI:87489 [0,2,0,0,0,0|0,1,0]=3 413 B6R0.6 CC\C=C/CC=O CHEBI:23292 [0,2,0,0,0,0|1,0,1]=4 414 B6R0.6 CC\C=C/CCO CHEBI:28857 [0,2,0,0,0,0|1,0,0]=3 415 B6R0.6 CC\C=C\CC=O CHEBI:20030 [0,2,0,0,0,0|1,0,1]=4 416 B6R0.6 CNCCCCN CHEBI:17166 [0,2,0,0,0,0|1,0,0]=3 417 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [0,2,0,0,0,0|1,0,0]=3 418 B6R0.8 CCC(C)(CO)O CHEBI:131357 [0,2,0,0,0,0|2,0,0]=4 419 B6R0.9 CCN(CC)CC CHEBI:35026 [0,2,0,0,0,0|1,0,0]=3 420 B6R0.9 CCN(CC)N=O CHEBI:34873 [0,2,0,0,0,0|1,0,0]=3 421 B6R0.9 CCP(CC)CC CHEBI:39971 [0,2,0,0,0,0|1,0,0]=3 422 B6R0.9 CC[NH+](CC)CC CHEBI:45791 [0,2,0,0,0,0|1,0,0]=3 423 B4R1.1 C1CC=C1 CHEBI:51206 [1,0,0,1,0,0|0,0,2]=4 424 B4R1.1 C1CCC1 CHEBI:30377 [1,0,0,1,0,0|0,0,0]=2 425 B4R1.1 C1CNC1 CHEBI:30968 [1,0,0,1,0,0|1,0,0]=3 426 B4R1.1 C1COC1 CHEBI:30965 [1,0,0,1,0,0|0,1,0]=3 427 B4R1.1 C1CSC1 CHEBI:87565 [1,0,0,1,0,0|0,0,0]=2 428 B4R1.2 C1C(O1)Cl CHEBI:29129 [1,0,0,1,0,0|1,1,0]=4 429 B4R1.2 C1CC1N CHEBI:34660 [1,0,0,1,0,0|1,0,0]=3 430 B4R1.2 CC1=CC1 CHEBI:132592 [1,0,0,1,0,0|0,0,2]=4 431 B4R1.2 CC1CO1 CHEBI:38685 [1,0,0,1,0,0|0,1,0]=3 432 B4R1.2 C[C@@H]1CO1 CHEBI:28985 [1,0,0,1,0,0|0,1,0]=3 433 B4R1.2 C[C@H]1CO1 CHEBI:28982 [1,0,0,1,0,0|0,1,0]=3 434 B6R1.2 C1CC(=O)NC1 CHEBI:36592 [0,1,0,1,0,0|1,0,1]=4 435 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [0,1,0,1,0,0|0,1,1]=4 436 B6R1.2 C1CC(OC1)O CHEBI:19662 [0,1,0,1,0,0|0,1,0]=3 437 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [0,1,0,1,0,0|1,0,0]=3 438 B6R1.2 C1CCC(C1)O CHEBI:16133 [0,1,0,1,0,0|1,0,0]=3 439 B6R1.2 C1CSC(=N1)N CHEBI:40889 [0,1,0,1,0,0|1,0,1]=4 440 B6R1.2 CC1=CCCO1 CHEBI:51677 [0,1,0,1,0,0|0,1,1]=4 441 B6R1.2 CC1=COCC1 CHEBI:51678 [0,1,0,1,0,0|0,1,1]=4 442 B6R1.2 CC1=NCCC1 CHEBI:78856 [0,1,0,1,0,0|1,0,1]=4 443 B6R1.2 CC1=NCCO1 CHEBI:53614 [0,1,0,1,0,0|0,1,1]=4 444 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [0,1,0,1,0,0|1,0,1]=4 445 B6R1.2 CC1COC=C1 CHEBI:51679 [0,1,0,1,0,0|1,0,1]=4 446 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [0,1,0,1,0,0|1,0,0]=3 447 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [0,1,0,1,0,0|1,0,0]=3 448 B6R1.2 C[C@@H]1COC=C1 CHEBI:51680 [0,1,0,1,0,0|1,0,1]=4 449 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [0,1,0,1,0,0|1,0,1]=4 450 B6R1.1 C1CC=C=CC1 CHEBI:37612 [0,1,0,1,0,0|1,0,1]=4 451 B6R1.1 C1CC=CNC1 CHEBI:47859 [0,1,0,1,0,0|1,0,1]=4 452 B6R1.1 C1CCC=CC1 CHEBI:36404 [0,1,0,1,0,0|1,0,0]=3 453 B6R1.1 C1CCCCC1 CHEBI:29005 [0,1,0,1,0,0|1,0,0]=3 454 B6R1.1 C1CCN=CC1 CHEBI:47858 [0,1,0,1,0,0|1,0,0]=3 455 B6R1.1 C1CCNCC1 CHEBI:18049 [0,1,0,1,0,0|1,0,0]=3 456 B6R1.1 C1CCOCC1 CHEBI:46941 [0,1,0,1,0,0|0,1,0]=3 457 B6R1.1 C1CCOOC1 CHEBI:48426 [0,1,0,1,0,0|0,1,0]=3 458 B6R1.1 C1CCSSC1 CHEBI:47844 [0,1,0,1,0,0|0,0,0]=2 459 B6R1.1 C1CC[NH2+]CC1 CHEBI:589779 [0,1,0,1,0,0|1,0,0]=3 460 B6R1.1 C1CNCC=C1 CHEBI:47860 [0,1,0,1,0,0|1,0,1]=4 461 B6R1.1 C1CNCCN1 CHEBI:28568 [0,1,0,1,0,0|1,0,0]=3 462 B6R1.1 C1CNNCN1 CHEBI:38041 [0,1,0,1,0,0|2,0,0]=4 463 B6R1.1 C1CNNNC1 CHEBI:38040 [0,1,0,1,0,0|2,0,0]=4 464 B6R1.1 C1COCCN1 CHEBI:34856 [0,1,0,1,0,0|0,1,0]=3 465 B6R1.1 C1COCCO1 CHEBI:47032 [0,1,0,1,0,0|0,1,0]=3 466 B6R1.1 C1COCOC1 CHEBI:46924 [0,1,0,1,0,0|0,1,0]=3 467 B6R1.1 C1COCSC1 CHEBI:87341 [0,1,0,1,0,0|0,0,0]=2 468 B6R1.1 C1CSCCN1 CHEBI:36392 [0,1,0,1,0,0|0,0,0]=2 469 B6R1.1 C1CSCCS1 CHEBI:540 [0,1,0,1,0,0|0,0,0]=2 470 B6R1.1 C1CSCSC1 CHEBI:47845 [0,1,0,1,0,0|0,0,0]=2 471 B6R1.1 C1CSSCS1 CHEBI:39197 [0,1,0,1,0,0|1,0,0]=3 472 B6R1.1 C1CSSSC1 CHEBI:39194 [0,1,0,1,0,0|1,0,0]=3 473 B6R1.1 C1NCNCN1 CHEBI:38027 [0,1,0,1,0,0|2,0,0]=4 474 B6R1.1 C1NCSCN1 CHEBI:38492 [0,1,0,1,0,0|1,0,0]=3 475 B6R1.1 C1OCOCO1 CHEBI:38043 [0,1,0,1,0,0|1,1,0]=4 476 B6R1.1 C1SCSCS1 CHEBI:39196 [0,1,0,1,0,0|1,0,0]=3 477 B6R2.4 C1CC2C1C2 CHEBI:49287 [0,0,0,2,0,0|1,0,0]=3 478 B6R2.4 C1C[C@@H]2[C@H]1C2 CHEBI:49288 [0,0,0,2,0,0|1,0,0]=3