0 B5R0.3 C(#N)C(=O)C#N CHEBI:33187 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C(=O)(NN)NN CHEBI:61308 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.3 C(C(=O)C=O)O CHEBI:46660 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 C(C(=O)CO)O CHEBI:16016 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 C(C(=O)NO)N CHEBI:75426 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.3 CCC(=O)CC CHEBI:87755 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.3 CCC(C)C=O CHEBI:16182 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 CNC(=O)CS CHEBI:38731 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.3 CNC(=O)NC CHEBI:80472 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.3 COC(=O)CN CHEBI:87375 [0,0,0,0,0,0|1,0,1]=2 10 B5R0.3 COC(=O)OC CHEBI:36596 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.3 COS(=O)OC CHEBI:48858 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.3 CO[Se](=O)OC CHEBI:48842 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.3 C\C(=N\O)\SC CHEBI:38534 [0,0,0,0,0,0|3,1,0]=4 14 B4R0.1 C#CC(=O)N CHEBI:51764 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 C#CC(=O)O CHEBI:33199 [1,0,0,0,0,0|0,0,2]=3 16 B4R0.1 C#CC(=O)[O-] CHEBI:15364 [1,0,0,0,0,0|0,0,3]=4 17 B4R0.1 C(=C(Cl)Cl)Cl CHEBI:16602 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 C(=N)C(=O)O CHEBI:53647 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 C(=N)C(=O)[O-] CHEBI:53664 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 C(=O)(N)NN CHEBI:28306 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 C(=O)(N)NO CHEBI:44423 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 C(=O)(NN)O CHEBI:38662 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 C(=O)C(=O)N CHEBI:59839 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 C(=O)C(=O)O CHEBI:16891 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 C(=O)C(=O)[O-] CHEBI:36655 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 C(=O)C(=O)[O-] CHEBI:91251 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.1 C(=[NH2+])C(=O)[O-] CHEBI:77846 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 C(C(=O)N)F CHEBI:53124 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 C(C(=O)N)N CHEBI:42843 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C(C(=O)N)O CHEBI:30321 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 C(C(=O)O)Cl CHEBI:27869 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 C(C(=O)O)F CHEBI:30775 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.1 C(C(=O)O)I CHEBI:74571 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 C(C(=O)O)N CHEBI:15428 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 C(C(=O)O)O CHEBI:17497 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.1 C(C(=O)O)S CHEBI:30065 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 C(C(=O)O)[NH3+] CHEBI:32507 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 C(C(=O)S)N CHEBI:46799 [1,0,0,0,0,0|1,1,1]=4 39 B4R0.1 C(C(=O)[O-])Cl CHEBI:23123 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.1 C(C(=O)[O-])F CHEBI:18172 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.1 C(C(=O)[O-])F CHEBI:38699 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 C(C(=O)[O-])N CHEBI:32508 [1,0,0,0,0,0|1,0,2]=4 43 B4R0.1 C(C(=O)[O-])O CHEBI:132094 [1,0,0,0,0,0|1,0,2]=4 44 B4R0.1 C(C(=O)[O-])O CHEBI:29805 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.1 C(C(=O)[O-])S CHEBI:30066 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.1 C(C(=O)[O-])S CHEBI:86481 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.1 C(C(=O)[O-])[NH3+] CHEBI:57305 [1,0,0,0,0,0|1,0,2]=4 48 B4R0.1 C(C(=O)[O-])[S-] CHEBI:47869 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.1 C=C(CO)Br CHEBI:49514 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 C=CC(=C)Cl CHEBI:39481 [1,0,0,0,0,0|1,0,1]=3 51 B4R0.1 C=CC(=O)N CHEBI:28619 [1,0,0,0,0,0|1,0,0]=2 52 B4R0.1 C=CC(=O)O CHEBI:18308 [1,0,0,0,0,0|0,0,0]=1 53 B4R0.1 C=CC(=O)[O-] CHEBI:37080 [1,0,0,0,0,0|0,0,1]=2 54 B4R0.1 C=C[N+](=O)[O-] CHEBI:51131 [1,0,0,0,0,0|1,0,1]=3 55 B4R0.1 CC(=C)C=C CHEBI:35194 [1,0,0,0,0,0|1,0,0]=2 56 B4R0.1 CC(=NO)C CHEBI:15349 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 CC(=O)C#C CHEBI:48060 [1,0,0,0,0,0|0,0,2]=3 58 B4R0.1 CC(=O)C=C CHEBI:48058 [1,0,0,0,0,0|0,0,0]=1 59 B4R0.1 CC(=O)C=O CHEBI:17158 [1,0,0,0,0,0|1,0,0]=2 60 B4R0.1 CC(=O)CBr CHEBI:51845 [1,0,0,0,0,0|1,0,1]=3 61 B4R0.1 CC(=O)CCl CHEBI:47220 [1,0,0,0,0,0|1,0,1]=3 62 B4R0.1 CC(=O)CN CHEBI:17906 [1,0,0,0,0,0|1,0,1]=3 63 B4R0.1 CC(=O)CO CHEBI:27957 [1,0,0,0,0,0|1,0,1]=3 64 B4R0.1 CC(=O)C[NH3+] CHEBI:58320 [1,0,0,0,0,0|1,0,1]=3 65 B4R0.1 CC(=O)NC CHEBI:87321 [1,0,0,0,0,0|1,0,1]=3 66 B4R0.1 CC(=O)NN CHEBI:2422 [1,0,0,0,0,0|2,0,0]=3 67 B4R0.1 CC(=O)NO CHEBI:27777 [1,0,0,0,0,0|2,0,0]=3 68 B4R0.1 CC(=O)OC CHEBI:77700 [1,0,0,0,0,0|0,0,1]=2 69 B4R0.1 CC(=O)O[Hg+] CHEBI:49727 [1,0,0,0,0,0|1,0,1]=3 70 B4R0.1 CC(=O)SC CHEBI:51280 [1,0,0,0,0,0|0,1,1]=3 71 B4R0.1 CC(=S)OC CHEBI:51281 [1,0,0,0,0,0|0,1,1]=3 72 B4R0.1 CC(C)C=C CHEBI:77914 [1,0,0,0,0,0|1,0,1]=3 73 B4R0.1 CC(C)C=O CHEBI:48943 [1,0,0,0,0,0|2,0,1]=4 74 B4R0.1 CC(C)OC CHEBI:53505 [1,0,0,0,0,0|1,0,2]=4 75 B4R0.1 CC(C=O)O CHEBI:18419 [1,0,0,0,0,0|1,0,2]=4 76 B4R0.1 CC=C(C)C CHEBI:77916 [1,0,0,0,0,0|1,0,1]=3 77 B4R0.1 CCC(=C)C CHEBI:77915 [1,0,0,0,0,0|2,0,0]=3 78 B4R0.1 CCC(=O)C CHEBI:28398 [1,0,0,0,0,0|0,0,2]=3 79 B4R0.1 CCC(=O)N CHEBI:45422 [1,0,0,0,0,0|2,0,0]=3 80 B4R0.1 CCC(=O)O CHEBI:30768 [1,0,0,0,0,0|0,0,2]=3 81 B4R0.1 CCC(=O)[O-] CHEBI:132106 [1,0,0,0,0,0|2,0,0]=3 82 B4R0.1 CCC(=O)[O-] CHEBI:17272 [1,0,0,0,0,0|2,0,0]=3 83 B4R0.1 CCC(=O)[O-] CHEBI:63884 [1,0,0,0,0,0|2,0,0]=3 84 B4R0.1 CCC(=S)C CHEBI:36581 [1,0,0,0,0,0|0,1,2]=4 85 B4R0.1 CC[N+](=O)[O-] CHEBI:16268 [1,0,0,0,0,0|3,0,0]=4 86 B4R0.1 CN(C)C=O CHEBI:17741 [1,0,0,0,0,0|3,0,0]=4 87 B4R0.1 CNC(=N)N CHEBI:16628 [1,0,0,0,0,0|3,0,0]=4 88 B4R0.1 CNC(=O)N CHEBI:44383 [1,0,0,0,0,0|2,0,0]=3 89 B4R0.1 CNC(=O)O CHEBI:45379 [1,0,0,0,0,0|1,0,1]=3 90 B4R0.1 CNC(=[NH2+])N CHEBI:57840 [1,0,0,0,0,0|3,0,0]=4 91 B4R0.1 COC(=O)N CHEBI:76606 [1,0,0,0,0,0|1,0,0]=2 92 B4R0.1 C[C@@H](C=O)O CHEBI:18041 [1,0,0,0,0,0|1,0,2]=4 93 B4R0.1 C[C@H](C=O)O CHEBI:17167 [1,0,0,0,0,0|1,0,2]=4 94 B4R0.1 C\C(=N/O)\O CHEBI:49029 [1,0,0,0,0,0|2,0,1]=4 95 B4R0.1 C\C(=N\N)\O CHEBI:48978 [1,0,0,0,0,0|2,0,1]=4 96 B4R0.1 C\C=[N+](\O)/[O-] CHEBI:77894 [1,0,0,0,0,0|1,0,2]=4 97 B4R0.1 N(=O)(=O)OO CHEBI:29271 [1,0,0,0,0,0|3,0,0]=4 98 B4R0.1 N(=O)(=O)O[O-] CHEBI:29270 [1,0,0,0,0,0|3,0,0]=4 99 B4R0.1 [*](C(=O)[O-])O CHEBI:131871 [1,0,0,0,0,0|2,0,1]=4 100 B4R0.1 [*]C(=O)CO CHEBI:52501 [1,0,0,0,0,0|2,0,1]=4 101 B4R0.1 [*]C(=O)O[*] CHEBI:33308 [1,0,0,0,0,0|2,0,0]=3 102 B4R0.1 [*]C(=O)O[*] CHEBI:78553 [1,0,0,0,0,0|2,0,0]=3 103 B4R0.1 [*]C(=O)O[*] CHEBI:78555 [1,0,0,0,0,0|2,0,0]=3 104 B4R0.1 [*]C(=O)O[*] CHEBI:78557 [1,0,0,0,0,0|2,0,0]=3 105 B4R0.1 [*]C(=O)O[*] CHEBI:78558 [1,0,0,0,0,0|2,0,0]=3 106 B4R0.1 [*]C(=O)O[*] CHEBI:78560 [1,0,0,0,0,0|2,0,0]=3 107 B4R0.1 [*]C(=O)O[*] CHEBI:78561 [1,0,0,0,0,0|2,0,0]=3 108 B4R0.1 [*]C(=O)O[*] CHEBI:78562 [1,0,0,0,0,0|2,0,0]=3 109 B4R0.1 [*]C(=O)O[*] CHEBI:78563 [1,0,0,0,0,0|2,0,0]=3 110 B4R0.1 [*]C(=O)S[*] CHEBI:51277 [1,0,0,0,0,0|2,1,0]=4 111 B4R0.1 [*]C(=S)O[*] CHEBI:51278 [1,0,0,0,0,0|2,1,0]=4 112 B4R0.1 [*]SC(=O)C CHEBI:17093 [1,0,0,0,0,0|2,0,0]=3 113 B4R0.1 [CH](C(=O)O)N CHEBI:32721 [1,0,0,0,0,0|1,0,1]=3 114 B4R0.2 C(\C=C/Cl)Cl CHEBI:18809 [1,0,0,0,0,0|3,0,0]=4 115 B4R0.2 C(\C=C/Cl)O CHEBI:28967 [1,0,0,0,0,0|3,0,0]=4 116 B4R0.2 C(\C=C\Cl)Cl CHEBI:18624 [1,0,0,0,0,0|3,0,0]=4 117 B4R0.2 C(\C=C\Cl)O CHEBI:23120 [1,0,0,0,0,0|3,0,0]=4 118 B4R0.2 C(\C=C\Cl)O CHEBI:28960 [1,0,0,0,0,0|3,0,0]=4 119 B4R0.2 CCCC=O CHEBI:15743 [1,0,0,0,0,0|2,0,1]=4 120 B4R0.2 CCOC=O CHEBI:52342 [1,0,0,0,0,0|3,0,0]=4 121 B4R0.2 COCCO CHEBI:46790 [1,0,0,0,0,0|1,0,2]=4 122 B4R0.2 COCOC CHEBI:48341 [1,0,0,0,0,0|1,0,2]=4 123 B4R0.2 C\C=C\C=C CHEBI:74165 [1,0,0,0,0,0|1,0,0]=2 124 B4R0.2 C\C=C\C=O CHEBI:41607 [1,0,0,0,0,0|2,0,0]=3 125 B4R0.2 C\C=C\CO CHEBI:62891 [1,0,0,0,0,0|2,0,1]=4 126 B6R0.1 C(=C/N)/C(=O)OO CHEBI:59892 [0,1,0,0,0,0|1,0,0]=2 127 B6R0.1 CCC(=O)OCC CHEBI:41330 [0,1,0,0,0,0|0,0,2]=3 128 B6R0.1 CCOC(=O)C#C CHEBI:51740 [0,1,0,0,0,0|0,0,2]=3 129 B6R0.1 CCOC(=O)C=O CHEBI:53275 [0,1,0,0,0,0|1,0,0]=2 130 B6R0.1 COC(=O)CC#N CHEBI:51928 [0,1,0,0,0,0|0,0,2]=3 131 B6R0.1 COCC(=O)CO CHEBI:37551 [0,1,0,0,0,0|1,0,1]=3 132 B6R0.1 C\C(=C\C=O)\CO CHEBI:133364 [0,1,0,0,0,0|3,0,0]=4 133 B6R0.1 [*]C#CC(=O)O[*] CHEBI:51743 [0,1,0,0,0,0|1,0,2]=4 134 B6R0.3 C(C(=O)C(=O)O)Br CHEBI:131461 [0,1,0,0,0,0|3,0,0]=4 135 B6R0.3 C(C(=O)C(=O)O)F CHEBI:55521 [0,1,0,0,0,0|3,0,0]=4 136 B6R0.3 C(C(=O)C(=O)O)O CHEBI:30841 [0,1,0,0,0,0|3,0,0]=4 137 B6R0.3 C(C(=O)C(=O)O)S CHEBI:16208 [0,1,0,0,0,0|3,0,0]=4 138 B6R0.3 C(C(=O)C(=O)[O-])Br CHEBI:131592 [0,1,0,0,0,0|3,0,0]=4 139 B6R0.3 C(C(=O)C(=O)[O-])F CHEBI:55522 [0,1,0,0,0,0|3,0,0]=4 140 B6R0.3 C(C(=O)C(=O)[O-])O CHEBI:17180 [0,1,0,0,0,0|3,0,0]=4 141 B6R0.3 C(C(=O)C(=O)[O-])S CHEBI:57678 [0,1,0,0,0,0|3,0,0]=4 142 B6R0.3 C=CC(=O)C(=O)O CHEBI:74021 [0,1,0,0,0,0|2,0,0]=3 143 B6R0.3 CC(=C)C(=O)OC CHEBI:34840 [0,1,0,0,0,0|0,0,0]=1 144 B6R0.3 CC(=O)C(=O)OC CHEBI:51850 [0,1,0,0,0,0|0,0,1]=2 145 B6R0.3 CC(C(=O)OC)O CHEBI:83221 [0,1,0,0,0,0|0,0,2]=3 146 B6R0.3 CC(C)C(=O)OC CHEBI:73689 [0,1,0,0,0,0|0,0,2]=3 147 B6R0.3 CCC(=C)C(=O)O CHEBI:84978 [0,1,0,0,0,0|3,0,0]=4 148 B6R0.3 CCC(=C)C(=O)[O-] CHEBI:84979 [0,1,0,0,0,0|3,0,0]=4 149 B6R0.3 CCC(=N)C(=O)O CHEBI:76872 [0,1,0,0,0,0|3,0,0]=4 150 B6R0.3 CCC(=O)C(=O)C CHEBI:52774 [0,1,0,0,0,0|1,0,1]=3 151 B6R0.3 CCC(=O)C(=O)O CHEBI:30831 [0,1,0,0,0,0|2,0,0]=3 152 B6R0.3 CCC(=O)C(=O)[O-] CHEBI:16763 [0,1,0,0,0,0|2,0,0]=3 153 B6R0.3 CCC(=[NH2+])C(=O)[O-] CHEBI:76545 [0,1,0,0,0,0|3,0,0]=4 154 B6R0.3 C[C@@H](C(=O)OC)O CHEBI:83222 [0,1,0,0,0,0|0,0,2]=3 155 B6R0.3 C[C@H](C(=O)OC)O CHEBI:74611 [0,1,0,0,0,0|0,0,2]=3 156 B6R0.3 C\C=C(/C)\C(=O)O CHEBI:36432 [0,1,0,0,0,0|3,0,0]=4 157 B6R0.3 C\C=C(/C)\C(=O)O CHEBI:9592 [0,1,0,0,0,0|3,0,0]=4 158 B6R0.3 C\C=C(\C(=O)O)/N CHEBI:18820 [0,1,0,0,0,0|3,0,0]=4 159 B6R0.3 C\C=C(\C(=O)O)/N CHEBI:48305 [0,1,0,0,0,0|3,0,0]=4 160 B6R0.3 C\C=C(\C(=O)[O-])/N CHEBI:58739 [0,1,0,0,0,0|3,0,0]=4 161 B6R0.3 C\C=C(\C(=O)[O-])/[NH3+] CHEBI:48306 [0,1,0,0,0,0|3,0,0]=4 162 B6R0.3 C\C=C(\C)/C(=O)O CHEBI:36431 [0,1,0,0,0,0|3,0,0]=4 163 B6R0.3 [*]OC(=O)C([*])N CHEBI:46874 [0,1,0,0,0,0|2,0,1]=4 164 B6R0.3 [*]\C(=C(\[*])/O[*])\[*] CHEBI:47985 [0,1,0,0,0,0|3,0,0]=4 165 B6R0.8 C=CS(=O)(=O)C=C CHEBI:53729 [0,1,0,0,0,0|2,0,1]=4 166 B6R0.8 CNS(=O)(=O)OC CHEBI:51873 [0,1,0,0,0,0|2,0,1]=4 167 B6R0.8 COP(=O)(N)SC CHEBI:38721 [0,1,0,0,0,0|2,0,1]=4 168 B6R0.8 COS(=O)(=O)OC CHEBI:59050 [0,1,0,0,0,0|2,0,1]=4 169 B6R0.9 B(C=C)(OC)OC CHEBI:50984 [0,1,0,0,0,0|1,0,1]=3 170 B6R1.2 C1C(=O)N=CN1 CHEBI:51023 [0,0,0,1,0,0|3,0,0]=4 171 B6R1.2 C1C(=O)NC=N1 CHEBI:28470 [0,0,0,1,0,0|3,0,0]=4 172 B6R1.2 C1C=CC(=O)O1 CHEBI:38118 [0,0,0,1,0,0|0,0,0]=1 173 B6R1.2 C1C=COC1=O CHEBI:38120 [0,0,0,1,0,0|0,0,2]=3 174 B6R1.2 C1CC(=O)NC1 CHEBI:36592 [0,0,0,1,0,0|1,0,2]=4 175 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [0,0,0,1,0,0|0,0,2]=3 176 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [0,0,0,1,0,0|1,0,2]=4 177 B6R1.2 C1CNC(=O)N1 CHEBI:37001 [0,0,0,1,0,0|2,0,1]=4 178 B6R1.2 C1COC(=O)N1 CHEBI:1237 [0,0,0,1,0,0|1,0,1]=3 179 B6R1.2 C=C1C=CC=C1 CHEBI:51999 [0,0,0,1,0,0|2,0,1]=4 180 B6R1.2 CC1=CCCO1 CHEBI:51677 [0,0,0,1,0,0|1,0,1]=3 181 B6R1.2 CC1=COCC1 CHEBI:51678 [0,0,0,1,0,0|3,0,0]=4 182 B6R1.2 CC1=NCCO1 CHEBI:53614 [0,0,0,1,0,0|2,0,1]=4 183 B6R1.2 Cc1cccs1 CHEBI:35849 [0,0,0,1,0,0|1,1,1]=4 184 B6R1.2 Cc1ccsc1 CHEBI:37992 [0,0,0,1,0,0|3,0,0]=4 185 B6R1.2 c1c[nH]c(=O)[nH]1 CHEBI:51022 [0,0,0,1,0,0|2,0,1]=4 186 B6R1.2 c1c[nH]oc1=O CHEBI:76851 [0,0,0,1,0,0|1,0,0]=2 187 B6R1.2 c1ccs(=O)c1 CHEBI:36603 [0,0,0,1,0,0|2,0,1]=4 188 B6R1.2 c1cssc1=S CHEBI:50866 [0,0,0,1,0,0|1,2,0]=4 189 B6R1.7 C[C@]1(CO1)C=C CHEBI:131720 [0,0,0,1,0,0|1,0,1]=3 190 B3R0.1 C#CC=O CHEBI:27976 [2,0,0,0,0,0|0,0,2]=4 191 B3R0.1 C(=C/Cl)/Cl CHEBI:28805 [2,0,0,0,0,0|2,0,0]=4 192 B3R0.1 C(=C/O)/O CHEBI:131198 [2,0,0,0,0,0|1,0,0]=3 193 B3R0.1 C(=C\Cl)/Cl CHEBI:18882 [2,0,0,0,0,0|2,0,0]=4 194 B3R0.1 C(=C\Cl)/Cl CHEBI:29027 [2,0,0,0,0,0|2,0,0]=4 195 B3R0.1 C(=O)C=O CHEBI:34779 [2,0,0,0,0,0|1,0,0]=3 196 B3R0.1 C(C=O)Cl CHEBI:27871 [2,0,0,0,0,0|1,0,1]=4 197 B3R0.1 C(C=O)F CHEBI:14272 [2,0,0,0,0,0|1,0,1]=4 198 B3R0.1 C(C=O)N CHEBI:17628 [2,0,0,0,0,0|1,0,1]=4 199 B3R0.1 C(C=O)O CHEBI:17071 [2,0,0,0,0,0|1,0,1]=4 200 B3R0.1 C(C=O)[NH3+] CHEBI:58213 [2,0,0,0,0,0|1,0,1]=4 201 B3R0.1 C=CC#C CHEBI:48088 [2,0,0,0,0,0|0,0,2]=4 202 B3R0.1 C=CC#N CHEBI:28217 [2,0,0,0,0,0|1,0,1]=4 203 B3R0.1 C=CC=C CHEBI:39478 [2,0,0,0,0,0|0,0,1]=3 204 B3R0.1 C=CC=O CHEBI:15368 [2,0,0,0,0,0|0,0,0]=2 205 B3R0.1 C=CC=S CHEBI:59787 [2,0,0,0,0,0|0,1,0]=3 206 B3R0.1 C=CCO CHEBI:16605 [2,0,0,0,0,0|0,0,1]=3 207 B3R0.1 CC=C=C CHEBI:39480 [2,0,0,0,0,0|0,0,1]=3 208 B3R0.1 CC=[N+]=[N-] CHEBI:87492 [2,0,0,0,0,0|2,0,0]=4 209 B3R0.1 CCC=C CHEBI:48362 [2,0,0,0,0,0|0,0,1]=3 210 B3R0.1 CCC=O CHEBI:17153 [2,0,0,0,0,0|1,0,0]=3 211 B3R0.1 CCN=O CHEBI:50722 [2,0,0,0,0,0|2,0,0]=4 212 B3R0.1 CCOC CHEBI:39832 [2,0,0,0,0,0|0,0,2]=4 213 B3R0.1 CN=C=O CHEBI:59059 [2,0,0,0,0,0|1,0,1]=4 214 B3R0.1 CNC=O CHEBI:7438 [2,0,0,0,0,0|1,0,0]=3 215 B3R0.1 COC#N CHEBI:38907 [2,0,0,0,0,0|1,0,1]=4 216 B3R0.1 COC=O CHEBI:77699 [2,0,0,0,0,0|0,0,0]=2 217 B3R0.1 COCO CHEBI:46791 [2,0,0,0,0,0|0,0,2]=4 218 B3R0.1 COOC CHEBI:35928 [2,0,0,0,0,0|1,0,1]=4 219 B3R0.1 C\C=C/C CHEBI:48366 [2,0,0,0,0,0|0,0,1]=3 220 B3R0.1 C\C=C\C CHEBI:48363 [2,0,0,0,0,0|0,0,1]=3 221 B3R0.1 C\C=C\C CHEBI:48365 [2,0,0,0,0,0|0,0,1]=3 222 B3R0.1 C\C=C\S CHEBI:59723 [2,0,0,0,0,0|1,0,0]=3 223 B3R0.1 C\C=N/N CHEBI:38538 [2,0,0,0,0,0|2,0,0]=4 224 B3R0.1 C\C=N/O CHEBI:50719 [2,0,0,0,0,0|1,0,1]=4 225 B3R0.1 C\C=N\N CHEBI:38535 [2,0,0,0,0,0|2,0,0]=4 226 B3R0.1 C\C=N\N CHEBI:38536 [2,0,0,0,0,0|2,0,0]=4 227 B3R0.1 C\C=N\O CHEBI:28465 [2,0,0,0,0,0|1,0,1]=4 228 B3R0.1 C\C=N\O CHEBI:50718 [2,0,0,0,0,0|1,0,1]=4 229 B3R0.1 N(=O)OO CHEBI:25942 [2,0,0,0,0,0|2,0,0]=4 230 B3R0.1 N(=O)O[O-] CHEBI:25941 [2,0,0,0,0,0|2,0,0]=4 231 B3R0.1 N(=O)O[O] CHEBI:29330 [2,0,0,0,0,0|2,0,0]=4 232 B3R0.1 O=ClOCl CHEBI:52354 [2,0,0,0,0,0|2,0,0]=4 233 B3R0.1 [*]\C=N/O CHEBI:22307 [2,0,0,0,0,0|2,0,0]=4 234 B3R0.1 [C](=O)OO CHEBI:29790 [2,0,0,0,0,0|1,0,1]=4 235 B3R0.1 [C](=O)O[O-] CHEBI:29788 [2,0,0,0,0,0|1,0,1]=4 236 B3R0.2 C(=N)(N)O CHEBI:48376 [2,0,0,0,0,0|2,0,0]=4 237 B3R0.2 C(=O)(Cl)Cl CHEBI:29365 [2,0,0,0,0,0|2,0,0]=4 238 B3R0.2 C(=O)(N)N CHEBI:16199 [2,0,0,0,0,0|2,0,0]=4 239 B3R0.2 C(=O)(N)N CHEBI:75178 [2,0,0,0,0,0|2,0,0]=4 240 B3R0.2 C(=O)(N)O CHEBI:28616 [2,0,0,0,0,0|1,0,0]=3 241 B3R0.2 C(=O)(N)[O-] CHEBI:13941 [2,0,0,0,0,0|1,0,1]=4 242 B3R0.2 C(=O)(O)O CHEBI:28976 [2,0,0,0,0,0|1,0,0]=3 243 B3R0.2 C(=O)(O)S CHEBI:36959 [2,0,0,0,0,0|1,0,0]=3 244 B3R0.2 C(=O)(O)[O-] CHEBI:17544 [2,0,0,0,0,0|1,0,0]=3 245 B3R0.2 C(=O)(O)[O-] CHEBI:32139 [2,0,0,0,0,0|1,0,0]=3 246 B3R0.2 C(=O)(O)[O-] CHEBI:81862 [2,0,0,0,0,0|1,0,0]=3 247 B3R0.2 C(=O)(O)[O] CHEBI:29789 [2,0,0,0,0,0|1,0,0]=3 248 B3R0.2 C(=O)(S)S CHEBI:36966 [2,0,0,0,0,0|1,1,0]=4 249 B3R0.2 C(=O)([O-])[O-] CHEBI:131526 [2,0,0,0,0,0|1,0,1]=4 250 B3R0.2 C(=O)([O-])[O-] CHEBI:29377 [2,0,0,0,0,0|1,0,1]=4 251 B3R0.2 C(=O)([O-])[O-] CHEBI:31793 [2,0,0,0,0,0|1,0,1]=4 252 B3R0.2 C(=O)([O-])[O-] CHEBI:3311 [2,0,0,0,0,0|1,0,1]=4 253 B3R0.2 C(=O)([O-])[O-] CHEBI:41609 [2,0,0,0,0,0|1,0,1]=4 254 B3R0.2 C(=O)([O-])[O-] CHEBI:6504 [2,0,0,0,0,0|1,0,1]=4 255 B3R0.2 C(=O)([O-])[O-] CHEBI:86235 [2,0,0,0,0,0|1,0,1]=4 256 B3R0.2 C(=O)([O-])[O] CHEBI:29376 [2,0,0,0,0,0|1,0,1]=4 257 B3R0.2 C(=S)(O)O CHEBI:36958 [2,0,0,0,0,0|1,0,1]=4 258 B3R0.2 C(=S)(O)S CHEBI:36965 [2,0,0,0,0,0|1,1,0]=4 259 B3R0.2 C=C(Cl)Cl CHEBI:34031 [2,0,0,0,0,0|2,0,0]=4 260 B3R0.2 CC(=C)C CHEBI:43907 [2,0,0,0,0,0|1,0,0]=3 261 B3R0.2 CC(=N)N CHEBI:38478 [2,0,0,0,0,0|2,0,0]=4 262 B3R0.2 CC(=N)O CHEBI:49028 [2,0,0,0,0,0|1,0,1]=4 263 B3R0.2 CC(=O)C CHEBI:15347 [2,0,0,0,0,0|0,0,1]=3 264 B3R0.2 CC(=O)Cl CHEBI:37580 [2,0,0,0,0,0|1,0,0]=3 265 B3R0.2 CC(=O)N CHEBI:27856 [2,0,0,0,0,0|1,0,0]=3 266 B3R0.2 CC(=O)O CHEBI:132481 [2,0,0,0,0,0|0,0,1]=3 267 B3R0.2 CC(=O)O CHEBI:15366 [2,0,0,0,0,0|0,0,1]=3 268 B3R0.2 CC(=O)S CHEBI:16555 [2,0,0,0,0,0|1,0,0]=3 269 B3R0.2 CC(=O)[O-] CHEBI:30089 [2,0,0,0,0,0|1,0,0]=3 270 B3R0.2 CC(=O)[O-] CHEBI:32029 [2,0,0,0,0,0|1,0,0]=3 271 B3R0.2 CC(=O)[O-] CHEBI:32138 [2,0,0,0,0,0|1,0,0]=3 272 B3R0.2 CC(=O)[O-] CHEBI:32954 [2,0,0,0,0,0|1,0,0]=3 273 B3R0.2 CC(=O)[O-] CHEBI:3310 [2,0,0,0,0,0|1,0,0]=3 274 B3R0.2 CC(=O)[O-] CHEBI:59199 [2,0,0,0,0,0|1,0,0]=3 275 B3R0.2 CC(=O)[O-] CHEBI:62947 [2,0,0,0,0,0|1,0,0]=3 276 B3R0.2 CC(=O)[O-] CHEBI:62964 [2,0,0,0,0,0|1,0,0]=3 277 B3R0.2 CC(=O)[O-] CHEBI:62984 [2,0,0,0,0,0|1,0,0]=3 278 B3R0.2 CC(=O)[O-] CHEBI:63045 [2,0,0,0,0,0|1,0,0]=3 279 B3R0.2 CC(=O)[O-] CHEBI:63078 [2,0,0,0,0,0|1,0,0]=3 280 B3R0.2 CC(=O)[O-] CHEBI:63879 [2,0,0,0,0,0|1,0,0]=3 281 B3R0.2 CC(=O)[O-] CHEBI:75192 [2,0,0,0,0,0|1,0,0]=3 282 B3R0.2 CC(=O)[O-] CHEBI:85138 [2,0,0,0,0,0|1,0,0]=3 283 B3R0.2 CC(=O)[S-] CHEBI:30320 [2,0,0,0,0,0|1,0,0]=3 284 B3R0.2 CC(=S)C CHEBI:36580 [2,0,0,0,0,0|0,1,1]=4 285 B3R0.2 CC(=S)N CHEBI:32497 [2,0,0,0,0,0|1,1,0]=4 286 B3R0.2 CC(=S)O CHEBI:46800 [2,0,0,0,0,0|0,1,1]=4 287 B3R0.2 CS(=O)C CHEBI:28262 [2,0,0,0,0,0|1,0,1]=4 288 B3R0.2 CS(=O)O CHEBI:133897 [2,0,0,0,0,0|1,0,1]=4 289 B3R0.2 CS(=O)[O-] CHEBI:133603 [2,0,0,0,0,0|2,0,0]=4 290 B3R0.2 C[N+](=O)[O-] CHEBI:77701 [2,0,0,0,0,0|2,0,0]=4 291 B3R0.2 C[Se](=O)O CHEBI:77012 [2,0,0,0,0,0|1,0,1]=4 292 B3R0.2 OBr(=O)=O CHEBI:49382 [2,0,0,0,0,0|2,0,0]=4 293 B3R0.2 OCl(=O)=O CHEBI:17322 [2,0,0,0,0,0|2,0,0]=4 294 B3R0.2 OI(=O)=O CHEBI:24857 [2,0,0,0,0,0|2,0,0]=4 295 B3R0.2 OP(=O)O CHEBI:44976 [2,0,0,0,0,0|2,0,0]=4 296 B3R0.2 OP(=O)[O-] CHEBI:33462 [2,0,0,0,0,0|2,0,0]=4 297 B3R0.2 OS(=O)=O CHEBI:29214 [2,0,0,0,0,0|2,0,0]=4 298 B3R0.2 OS(=O)O CHEBI:48854 [2,0,0,0,0,0|2,0,0]=4 299 B3R0.2 OS(=O)S CHEBI:35926 [2,0,0,0,0,0|2,0,0]=4 300 B3R0.2 OS(=O)[O-] CHEBI:17137 [2,0,0,0,0,0|2,0,0]=4 301 B3R0.2 OS(=O)[O-] CHEBI:26709 [2,0,0,0,0,0|2,0,0]=4 302 B3R0.2 OS(=O)[S-] CHEBI:35945 [2,0,0,0,0,0|2,0,0]=4 303 B3R0.2 O[AsH](=O)O CHEBI:29850 [2,0,0,0,0,0|2,0,0]=4 304 B3R0.2 O[AsH](=O)[O-] CHEBI:64448 [2,0,0,0,0,0|2,0,0]=4 305 B3R0.2 O[SbH](=O)O CHEBI:30298 [2,0,0,0,0,0|2,0,0]=4 306 B3R0.2 O[SeH](=O)=O CHEBI:29217 [2,0,0,0,0,0|2,0,0]=4 307 B3R0.2 O[Se](=O)O CHEBI:26642 [2,0,0,0,0,0|2,0,0]=4 308 B3R0.2 O[Se](=O)[O-] CHEBI:29924 [2,0,0,0,0,0|2,0,0]=4 309 B3R0.2 O[TeH](=O)=O CHEBI:30466 [2,0,0,0,0,0|2,0,0]=4 310 B3R0.2 O[Te](=O)O CHEBI:30465 [2,0,0,0,0,0|2,0,0]=4 311 B3R0.2 O[Te](=O)[O-] CHEBI:33522 [2,0,0,0,0,0|2,0,0]=4 312 B3R0.2 [*]C(=O)O CHEBI:33575 [2,0,0,0,0,0|1,0,0]=3 313 B3R0.2 [*]C(=O)[*] CHEBI:17087 [2,0,0,0,0,0|2,0,0]=4 314 B3R0.2 [*]C(=O)[O-] CHEBI:78892 [2,0,0,0,0,0|1,0,1]=4 315 B3R0.2 [*]C(=O)[O-] CHEBI:78893 [2,0,0,0,0,0|1,0,1]=4 316 B3R0.2 [*]C(=O)[O-] CHEBI:90582 [2,0,0,0,0,0|1,0,1]=4 317 B3R0.2 [13C](=O)(N)N CHEBI:32285 [2,0,0,0,0,0|2,0,0]=4 318 B3R0.2 [Li]C(=C)C CHEBI:51485 [2,0,0,0,0,0|1,0,0]=3 319 B3R0.2 [Li]C(=C)F CHEBI:51483 [2,0,0,0,0,0|2,0,0]=4 320 B3R0.2 [N+](=O)(O)[O-] CHEBI:48107 [2,0,0,0,0,0|2,0,0]=4 321 B5R0.1 C#CCC(=O)O CHEBI:1461 [1,1,0,0,0,0|0,0,2]=4 322 B5R0.1 C(=C/N)/C(=O)O CHEBI:59893 [1,1,0,0,0,0|0,0,0]=2 323 B5R0.1 C(=C/N)/C(=O)[O-] CHEBI:59894 [1,1,0,0,0,0|0,0,1]=3 324 B5R0.1 C(=C\Cl)/C(=O)O CHEBI:19982 [1,1,0,0,0,0|0,0,0]=2 325 B5R0.1 C(=C\Cl)/C(=O)[O-] CHEBI:62074 [1,1,0,0,0,0|0,0,1]=3 326 B5R0.1 C(C#N)C(=O)O CHEBI:51889 [1,1,0,0,0,0|0,0,2]=4 327 B5R0.1 C(C(=O)O)NO CHEBI:38049 [1,1,0,0,0,0|1,0,1]=4 328 B5R0.1 C(C=O)C(=O)O CHEBI:17960 [1,1,0,0,0,0|0,0,1]=3 329 B5R0.1 C(C=O)C(=O)[O-] CHEBI:33190 [1,1,0,0,0,0|0,0,2]=4 330 B5R0.1 C(CN)C(=O)N CHEBI:55360 [1,1,0,0,0,0|2,0,0]=4 331 B5R0.1 C(CN)C(=O)O CHEBI:16958 [1,1,0,0,0,0|0,0,2]=4 332 B5R0.1 C(CN)C(=O)[O-] CHEBI:63070 [1,1,0,0,0,0|2,0,0]=4 333 B5R0.1 C(CO)C(=O)O CHEBI:33404 [1,1,0,0,0,0|0,0,2]=4 334 B5R0.1 C(CO)C(=O)[O-] CHEBI:16510 [1,1,0,0,0,0|2,0,0]=4 335 B5R0.1 C(CS)C(=O)O CHEBI:44111 [1,1,0,0,0,0|0,0,2]=4 336 B5R0.1 C(CS)C(=O)[O-] CHEBI:86386 [1,1,0,0,0,0|2,0,0]=4 337 B5R0.1 C(C[NH3+])C(=O)N CHEBI:58918 [1,1,0,0,0,0|2,0,0]=4 338 B5R0.1 C(C[NH3+])C(=O)[O-] CHEBI:57966 [1,1,0,0,0,0|2,0,0]=4 339 B5R0.1 C(N)NC(=O)N CHEBI:15609 [1,1,0,0,0,0|2,0,0]=4 340 B5R0.1 C(NC(=O)N)O CHEBI:16481 [1,1,0,0,0,0|2,0,0]=4 341 B5R0.1 C([NH3+])NC(=O)N CHEBI:57431 [1,1,0,0,0,0|2,0,0]=4 342 B5R0.1 C=CCC(=O)O CHEBI:35897 [1,1,0,0,0,0|0,0,0]=2 343 B5R0.1 C=CCC(=O)[O-] CHEBI:35900 [1,1,0,0,0,0|0,0,1]=3 344 B5R0.1 C=COC(=O)N CHEBI:27292 [1,1,0,0,0,0|1,0,0]=3 345 B5R0.1 CC(=C)CCO CHEBI:62898 [1,1,0,0,0,0|2,0,0]=4 346 B5R0.1 CC(=CC=O)C CHEBI:15825 [1,1,0,0,0,0|1,0,0]=3 347 B5R0.1 CC(=CCO)C CHEBI:16019 [1,1,0,0,0,0|1,0,1]=4 348 B5R0.1 CC(=O)CC=C CHEBI:87508 [1,1,0,0,0,0|0,0,0]=2 349 B5R0.1 CC(=O)CCO CHEBI:41268 [1,1,0,0,0,0|0,0,2]=4 350 B5R0.1 CC(=O)OC=C CHEBI:46916 [1,1,0,0,0,0|0,0,0]=2 351 B5R0.1 CC(C)\C=C\O CHEBI:77922 [1,1,0,0,0,0|1,0,1]=4 352 B5R0.1 CC=CC(=O)C CHEBI:89540 [1,1,0,0,0,0|0,0,0]=2 353 B5R0.1 CCCC(=O)C CHEBI:16472 [1,1,0,0,0,0|0,0,2]=4 354 B5R0.1 CCCC(=O)N CHEBI:50724 [1,1,0,0,0,0|2,0,0]=4 355 B5R0.1 CCCC(=O)O CHEBI:30772 [1,1,0,0,0,0|0,0,2]=4 356 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [1,1,0,0,0,0|2,0,0]=4 357 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [1,1,0,0,0,0|2,0,0]=4 358 B5R0.1 CCNC(=O)C CHEBI:87370 [1,1,0,0,0,0|0,0,2]=4 359 B5R0.1 CCOC(=O)C CHEBI:27750 [1,1,0,0,0,0|0,0,1]=3 360 B5R0.1 CCOC(=O)N CHEBI:17967 [1,1,0,0,0,0|1,0,0]=3 361 B5R0.1 CCOC(=O)O CHEBI:50849 [1,1,0,0,0,0|1,0,0]=3 362 B5R0.1 CCOP(=O)O CHEBI:40926 [1,1,0,0,0,0|2,0,0]=4 363 B5R0.1 CCOP(=O)[O-] CHEBI:84033 [1,1,0,0,0,0|2,0,0]=4 364 B5R0.1 CNCC(=O)O CHEBI:15611 [1,1,0,0,0,0|0,0,2]=4 365 B5R0.1 CNCC(=O)[O-] CHEBI:46915 [1,1,0,0,0,0|2,0,0]=4 366 B5R0.1 COCC(=O)O CHEBI:132098 [1,1,0,0,0,0|1,0,0]=3 367 B5R0.1 COCC(=O)[O-] CHEBI:132096 [1,1,0,0,0,0|1,0,0]=3 368 B5R0.1 COCC(=O)[O-] CHEBI:132097 [1,1,0,0,0,0|1,0,0]=3 369 B5R0.1 CSCC(=O)O CHEBI:47870 [1,1,0,0,0,0|0,0,2]=4 370 B5R0.1 CSCC(=O)[O-] CHEBI:18071 [1,1,0,0,0,0|1,1,0]=4 371 B5R0.1 C[NH2+]CC(=O)O CHEBI:46842 [1,1,0,0,0,0|0,0,2]=4 372 B5R0.1 C[NH2+]CC(=O)[O-] CHEBI:57433 [1,1,0,0,0,0|2,0,0]=4 373 B5R0.1 C\C=C/C(=O)O CHEBI:36253 [1,1,0,0,0,0|0,0,0]=2 374 B5R0.1 C\C=C/C(=O)[O-] CHEBI:36254 [1,1,0,0,0,0|0,0,1]=3 375 B5R0.1 C\C=C\C(=O)O CHEBI:17217 [1,1,0,0,0,0|0,0,0]=2 376 B5R0.1 C\C=C\C(=O)O CHEBI:41131 [1,1,0,0,0,0|0,0,0]=2 377 B5R0.1 C\C=C\C(=O)[O-] CHEBI:35899 [1,1,0,0,0,0|0,0,1]=3 378 B5R0.1 C\C=C\C(=O)[O-] CHEBI:36258 [1,1,0,0,0,0|0,0,1]=3 379 B5R0.1 [*]C(=O)NO[*] CHEBI:75606 [1,1,0,0,0,0|2,0,0]=4 380 B5R0.1 [*]C(=O)OCC CHEBI:13209 [1,1,0,0,0,0|1,0,0]=3 381 B5R0.1 [Li]C(=C)OCC CHEBI:59557 [1,1,0,0,0,0|1,0,0]=3 382 B5R0.4 CC(C)(C=C)O CHEBI:132752 [1,1,0,0,0,0|0,0,2]=4 383 B5R0.4 COP(=O)(O)O CHEBI:340824 [1,1,0,0,0,0|2,0,0]=4 384 B5R0.4 COP(=O)([O-])[O-] CHEBI:59761 [1,1,0,0,0,0|2,0,0]=4 385 B5R0.4 COS(=O)(=O)C CHEBI:25255 [1,1,0,0,0,0|1,0,1]=4 386 B5R0.4 COS(=O)(=O)O CHEBI:17760 [1,1,0,0,0,0|2,0,0]=4 387 B5R0.4 COS(=O)(=O)[O-] CHEBI:58261 [1,1,0,0,0,0|2,0,0]=4 388 B5R0.5 C(=O)(C(=O)N)N CHEBI:48248 [1,1,0,0,0,0|2,0,0]=4 389 B5R0.5 C(=O)(C(=O)O)N CHEBI:18058 [1,1,0,0,0,0|1,0,0]=3 390 B5R0.5 C(=O)(C(=O)O)O CHEBI:16995 [1,1,0,0,0,0|1,0,0]=3 391 B5R0.5 C(=O)(C(=O)[O-])N CHEBI:58363 [1,1,0,0,0,0|1,0,1]=4 392 B5R0.5 C(=O)(C(=O)[O-])O CHEBI:46904 [1,1,0,0,0,0|1,0,0]=3 393 B5R0.5 C(=O)(C(=O)[O-])[O-] CHEBI:132764 [1,1,0,0,0,0|1,0,1]=4 394 B5R0.5 C(=O)(C(=O)[O-])[O-] CHEBI:30623 [1,1,0,0,0,0|1,0,1]=4 395 B5R0.5 C(=O)(C(=O)[O-])[O-] CHEBI:60579 [1,1,0,0,0,0|1,0,1]=4 396 B5R0.5 C(=O)(C(=O)[O-])[O-] CHEBI:91241 [1,1,0,0,0,0|1,0,1]=4 397 B5R0.5 C(C(=O)O)(Br)Br CHEBI:90124 [1,1,0,0,0,0|1,0,1]=4 398 B5R0.5 C(C(=O)O)(Cl)Br CHEBI:64206 [1,1,0,0,0,0|1,0,1]=4 399 B5R0.5 C(C(=O)O)(Cl)Cl CHEBI:36386 [1,1,0,0,0,0|1,0,1]=4 400 B5R0.5 C(C(=O)O)(F)F CHEBI:23716 [1,1,0,0,0,0|1,0,1]=4 401 B5R0.5 C(C(=O)O)(N)O CHEBI:38048 [1,1,0,0,0,0|1,0,1]=4 402 B5R0.5 C=C(C(=O)O)Cl CHEBI:73963 [1,1,0,0,0,0|0,0,0]=2 403 B5R0.5 C=C(C(=O)O)N CHEBI:17123 [1,1,0,0,0,0|0,0,0]=2 404 B5R0.5 C=C(C(=O)O)O CHEBI:86354 [1,1,0,0,0,0|0,0,0]=2 405 B5R0.5 C=C(C(=O)[O-])Cl CHEBI:73935 [1,1,0,0,0,0|0,0,1]=3 406 B5R0.5 C=C(C(=O)[O-])N CHEBI:58020 [1,1,0,0,0,0|0,0,1]=3 407 B5R0.5 C=C(C(=O)[O-])[NH3+] CHEBI:76565 [1,1,0,0,0,0|0,0,1]=3 408 B5R0.5 CC(=C)C(=O)N CHEBI:51759 [1,1,0,0,0,0|1,0,0]=3 409 B5R0.5 CC(=C)C(=O)O CHEBI:25219 [1,1,0,0,0,0|0,0,0]=2 410 B5R0.5 CC(=C)C(=O)[O-] CHEBI:25218 [1,1,0,0,0,0|0,0,1]=3 411 B5R0.5 CC(=N)C(=O)O CHEBI:76608 [1,1,0,0,0,0|0,0,1]=3 412 B5R0.5 CC(=N)C(=O)[O-] CHEBI:77456 [1,1,0,0,0,0|0,0,2]=4 413 B5R0.5 CC(=O)C(=O)C CHEBI:16583 [1,1,0,0,0,0|0,0,1]=3 414 B5R0.5 CC(=O)C(=O)O CHEBI:32816 [1,1,0,0,0,0|0,0,1]=3 415 B5R0.5 CC(=O)C(=O)[O-] CHEBI:15361 [1,1,0,0,0,0|1,0,0]=3 416 B5R0.5 CC(=O)C(=O)[O-] CHEBI:50144 [1,1,0,0,0,0|1,0,0]=3 417 B5R0.5 CC(=O)N(C)C CHEBI:84254 [1,1,0,0,0,0|1,0,1]=4 418 B5R0.5 CC(=[NH2+])C(=O)[O-] CHEBI:44400 [1,1,0,0,0,0|0,0,2]=4 419 B5R0.5 CC(C(=O)C)O CHEBI:15688 [1,1,0,0,0,0|0,0,2]=4 420 B5R0.5 CC(C(=O)N)O CHEBI:75144 [1,1,0,0,0,0|2,0,0]=4 421 B5R0.5 CC(C(=O)O)N CHEBI:16449 [1,1,0,0,0,0|0,0,2]=4 422 B5R0.5 CC(C(=O)O)O CHEBI:78320 [1,1,0,0,0,0|0,0,2]=4 423 B5R0.5 CC(C(=O)O)S CHEBI:47872 [1,1,0,0,0,0|0,0,2]=4 424 B5R0.5 CC(C(=O)O)[NH3+] CHEBI:32440 [1,1,0,0,0,0|0,0,2]=4 425 B5R0.5 CC(C(=O)[O-])N CHEBI:32439 [1,1,0,0,0,0|2,0,0]=4 426 B5R0.5 CC(C(=O)[O-])O CHEBI:24996 [1,1,0,0,0,0|2,0,0]=4 427 B5R0.5 CC(C(=O)[O-])O CHEBI:75228 [1,1,0,0,0,0|2,0,0]=4 428 B5R0.5 CC(C(=O)[O-])[NH3+] CHEBI:66916 [1,1,0,0,0,0|2,0,0]=4 429 B5R0.5 CC(C)C(=O)O CHEBI:16135 [1,1,0,0,0,0|0,0,2]=4 430 B5R0.5 CC(C)C(=O)[O-] CHEBI:48944 [1,1,0,0,0,0|2,0,0]=4 431 B5R0.5 CN(C)C(=O)O CHEBI:38544 [1,1,0,0,0,0|1,0,1]=4 432 B5R0.5 C[C@@H](C(=O)C)O CHEBI:15687 [1,1,0,0,0,0|0,0,2]=4 433 B5R0.5 C[C@@H](C(=O)N)N CHEBI:21217 [1,1,0,0,0,0|2,0,0]=4 434 B5R0.5 C[C@@H](C(=O)N)[NH3+] CHEBI:74169 [1,1,0,0,0,0|2,0,0]=4 435 B5R0.5 C[C@@H](C(=O)O)Cl CHEBI:73956 [1,1,0,0,0,0|0,0,2]=4 436 B5R0.5 C[C@@H](C(=O)O)N CHEBI:16977 [1,1,0,0,0,0|0,0,2]=4 437 B5R0.5 C[C@@H](C(=O)O)O CHEBI:422 [1,1,0,0,0,0|0,0,2]=4 438 B5R0.5 C[C@@H](C(=O)O)S CHEBI:47873 [1,1,0,0,0,0|0,0,2]=4 439 B5R0.5 C[C@@H](C(=O)O)[NH3+] CHEBI:32432 [1,1,0,0,0,0|0,0,2]=4 440 B5R0.5 C[C@@H](C(=O)[O-])Cl CHEBI:73934 [1,1,0,0,0,0|2,0,0]=4 441 B5R0.5 C[C@@H](C(=O)[O-])N CHEBI:32431 [1,1,0,0,0,0|2,0,0]=4 442 B5R0.5 C[C@@H](C(=O)[O-])O CHEBI:16651 [1,1,0,0,0,0|2,0,0]=4 443 B5R0.5 C[C@@H](C(=O)[O-])[NH3+] CHEBI:57972 [1,1,0,0,0,0|2,0,0]=4 444 B5R0.5 C[C@H](C(=O)C)O CHEBI:15686 [1,1,0,0,0,0|0,0,2]=4 445 B5R0.5 C[C@H](C(=O)O)N CHEBI:15570 [1,1,0,0,0,0|0,0,2]=4 446 B5R0.5 C[C@H](C(=O)O)O CHEBI:42111 [1,1,0,0,0,0|0,0,2]=4 447 B5R0.5 C[C@H](C(=O)O)S CHEBI:47874 [1,1,0,0,0,0|0,0,2]=4 448 B5R0.5 C[C@H](C(=O)O)[NH3+] CHEBI:32436 [1,1,0,0,0,0|0,0,2]=4 449 B5R0.5 C[C@H](C(=O)[O-])N CHEBI:32435 [1,1,0,0,0,0|2,0,0]=4 450 B5R0.5 C[C@H](C(=O)[O-])O CHEBI:16004 [1,1,0,0,0,0|2,0,0]=4 451 B5R0.5 C[C@H](C(=O)[O-])[NH3+] CHEBI:57416 [1,1,0,0,0,0|2,0,0]=4 452 B5R0.5 [*]C(=O)C(=O)O CHEBI:35910 [1,1,0,0,0,0|1,0,0]=3 453 B5R0.5 [*]C(=O)C(=O)[O-] CHEBI:35179 [1,1,0,0,0,0|1,0,1]=4 454 B5R0.5 [*]C(C)C(=O)O CHEBI:16333 [1,1,0,0,0,0|0,0,2]=4 455 B5R0.5 [*]\C(=C(\[*])/O)\[*] CHEBI:33823 [1,1,0,0,0,0|2,0,0]=4 456 B5R0.2 C(=C/C=O)/C=O CHEBI:38126 [1,1,0,0,0,0|2,0,0]=4 457 B5R0.2 C(=C\C=O)/C=O CHEBI:38123 [1,1,0,0,0,0|2,0,0]=4 458 B5R0.2 C(=C\C=O)/C=O CHEBI:39827 [1,1,0,0,0,0|2,0,0]=4 459 B5R0.2 CCCCC=C CHEBI:24579 [1,1,0,0,0,0|1,0,1]=4 460 B5R0.2 CC\C=C\C=O CHEBI:61722 [1,1,0,0,0,0|1,0,0]=3 461 B5R0.2 CSSCC=C CHEBI:6854 [1,1,0,0,0,0|0,1,1]=4 462 B7R0.2 CCC(=O)CC(=O)O CHEBI:27401 [0,2,0,0,0,0|1,0,1]=4 463 B7R0.2 CCC(=O)CC(=O)[O-] CHEBI:20177 [0,2,0,0,0,0|1,0,1]=4 464 B7R0.2 COC(=O)NC(=O)N CHEBI:2600 [0,2,0,0,0,0|1,0,0]=3 465 B7R0.2 C\C(=C/C(=O)OC)\O CHEBI:38726 [0,2,0,0,0,0|0,0,0]=2 466 B7R0.3 CCC(=O)\C=C\C=O CHEBI:76721 [0,2,0,0,0,0|1,0,0]=3 467 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [0,2,0,0,0,0|1,0,0]=3 468 B7R0.3 CCOCC(=O)CO CHEBI:37552 [0,2,0,0,0,0|1,0,1]=4 469 B7R0.3 COC(=O)CCCN CHEBI:42955 [0,2,0,0,0,0|0,0,2]=4 470 B7R0.5 C=C=CC(=O)C(=O)O CHEBI:133363 [0,2,0,0,0,0|2,0,0]=4 471 B7R0.5 C=CCC(=O)C(=O)O CHEBI:37318 [0,2,0,0,0,0|2,0,0]=4 472 B7R0.5 C=CCC(=O)C(=O)[O-] CHEBI:11641 [0,2,0,0,0,0|2,0,0]=4 473 B7R0.5 CCCC(=O)C(=O)C CHEBI:87583 [0,2,0,0,0,0|1,0,1]=4 474 B7R0.5 CCCC(=O)C(=O)O CHEBI:33033 [0,2,0,0,0,0|2,0,0]=4 475 B7R0.5 CCCC(=O)C(=O)[O-] CHEBI:28644 [0,2,0,0,0,0|2,0,0]=4 476 B7R0.5 CCOC(=O)C(C)C CHEBI:87303 [0,2,0,0,0,0|0,0,2]=4 477 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [0,2,0,0,0,0|0,0,2]=4 478 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [0,2,0,0,0,0|0,0,2]=4 479 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [0,2,0,0,0,0|0,0,2]=4 480 B7R0.7 CCOC(=O)\C=C/C CHEBI:87334 [0,2,0,0,0,0|0,0,0]=2 481 B7R0.10 C([C@@H](C(=O)C=O)O)O CHEBI:46669 [0,2,0,0,0,0|2,0,0]=4 482 B7R0.10 COC(=O)[C@H](CS)N CHEBI:41531 [0,2,0,0,0,0|0,0,2]=4 483 B7R0.10 C\C(=C\N)\C(=O)OO CHEBI:63250 [0,2,0,0,0,0|1,0,0]=3 484 B7R0.16 CC(C)C(=O)C(=O)O CHEBI:16530 [0,2,0,0,0,0|2,0,0]=4 485 B7R0.16 CC(C)C(=O)C(=O)[O-] CHEBI:11851 [0,2,0,0,0,0|2,0,0]=4 486 B5R1.2 C1CNC1=O CHEBI:327119 [1,0,0,1,0,0|1,0,1]=4 487 B5R1.2 C1COC1=O CHEBI:49073 [1,0,0,1,0,0|0,0,1]=3 488 B5R1.3 C=CC1CN1 CHEBI:51318 [1,0,0,1,0,0|1,0,1]=4 489 B5R1.3 C=CN1CC1 CHEBI:51317 [1,0,0,1,0,0|2,0,0]=4 490 B5R1.1 C1=C[CH+]C=C1 CHEBI:36771 [1,0,0,1,0,0|1,0,1]=4 491 B5R1.1 C1=C[CH]C=C1 CHEBI:36769 [1,0,0,1,0,0|1,0,1]=4 492 B5R1.1 C1=C[SiH2]C=C1 CHEBI:50588 [1,0,0,1,0,0|1,0,1]=4 493 B5R1.1 C1C=CC=C1 CHEBI:30664 [1,0,0,1,0,0|1,0,0]=3 494 B5R1.1 C1C=CC=N1 CHEBI:35558 [1,0,0,1,0,0|1,0,0]=3 495 B5R1.1 C1C=CC=P1 CHEBI:47850 [1,0,0,1,0,0|1,0,0]=3 496 B5R1.1 C1C=CC=[As]1 CHEBI:37178 [1,0,0,1,0,0|1,0,0]=3 497 B5R1.1 C1C=CC=[SiH]1 CHEBI:50592 [1,0,0,1,0,0|1,0,0]=3 498 B5R1.1 C1C=CCN1 CHEBI:20198 [1,0,0,1,0,0|1,0,1]=4 499 B5R1.1 C1C=CN=C1 CHEBI:35557 [1,0,0,1,0,0|2,0,0]=4 500 B5R1.1 C1C=CN=N1 CHEBI:38595 [1,0,0,1,0,0|2,0,0]=4 501 B5R1.1 C1C=CP=C1 CHEBI:47851 [1,0,0,1,0,0|2,0,0]=4 502 B5R1.1 C1C=C[As]=C1 CHEBI:37179 [1,0,0,1,0,0|2,0,0]=4 503 B5R1.1 C1C=C[SiH]=C1 CHEBI:50589 [1,0,0,1,0,0|1,1,0]=4 504 B5R1.1 C1C=NC=N1 CHEBI:51802 [1,0,0,1,0,0|2,0,0]=4 505 B5R1.1 C1CC=CC1 CHEBI:49155 [1,0,0,1,0,0|1,0,1]=4 506 B5R1.1 C1CNC=C1 CHEBI:32986 [1,0,0,1,0,0|1,0,1]=4 507 B5R1.1 C1COC=C1 CHEBI:51662 [1,0,0,1,0,0|0,0,1]=3 508 B5R1.1 [cH-]1cccc1 CHEBI:36767 [1,0,0,1,0,0|1,0,1]=4 509 B5R1.1 c1c[n-]nc1 CHEBI:30367 [1,0,0,1,0,0|2,0,0]=4 510 B5R1.1 c1c[nH][nH+]c1 CHEBI:33140 [1,0,0,1,0,0|2,0,0]=4 511 B5R1.1 c1c[nH]nc1 CHEBI:17241 [1,0,0,1,0,0|2,0,0]=4 512 B5R1.1 c1cc[asH]c1 CHEBI:33131 [1,0,0,1,0,0|1,0,1]=4 513 B5R1.1 c1cc[nH]c1 CHEBI:19203 [1,0,0,1,0,0|1,0,1]=4 514 B5R1.1 c1cc[pH]c1 CHEBI:33134 [1,0,0,1,0,0|1,0,1]=4 515 B5R1.1 c1cc[se]c1 CHEBI:30857 [1,0,0,1,0,0|0,1,1]=4 516 B5R1.1 c1cc[te]c1 CHEBI:30858 [1,0,0,1,0,0|0,1,1]=4 517 B5R1.1 c1ccoc1 CHEBI:35559 [1,0,0,1,0,0|0,0,1]=3 518 B5R1.1 c1ccsc1 CHEBI:30856 [1,0,0,1,0,0|0,1,1]=4 519 B5R1.1 c1cnoc1 CHEBI:35595 [1,0,0,1,0,0|1,0,0]=3 520 B5R1.1 c1cnsc1 CHEBI:35600 [1,0,0,1,0,0|1,1,0]=4 521 B5R1.1 c1cocn1 CHEBI:35597 [1,0,0,1,0,0|1,0,1]=4 522 B7R1.1 c1cc([nH]c1)C=O CHEBI:59978 [0,1,0,1,0,0|1,0,1]=4 523 B7R1.1 c1cc(oc1)C=O CHEBI:34768 [0,1,0,1,0,0|0,0,1]=3 524 B7R1.1 c1cc(oc1)CO CHEBI:207496 [0,1,0,1,0,0|0,0,2]=4 525 B7R1.1 c1cc(oc1)CO CHEBI:53371 [0,1,0,1,0,0|0,0,2]=4 526 B7R1.1 c1cc(sc1)C=O CHEBI:87301 [0,1,0,1,0,0|0,1,1]=4 527 B7R1.1 c1cocc1C=O CHEBI:87609 [0,1,0,1,0,0|2,0,0]=4 528 B7R1.1 c1cscc1C=O CHEBI:87611 [0,1,0,1,0,0|2,0,0]=4 529 B7R1.2 C1=CC(=O)NC1=O CHEBI:16072 [0,1,0,1,0,0|1,0,1]=4 530 B7R1.2 C1=CC(=O)OC1=O CHEBI:474859 [0,1,0,1,0,0|0,0,1]=3 531 B7R1.2 C1C(=O)NC(=O)N1 CHEBI:27612 [0,1,0,1,0,0|2,0,0]=4 532 B7R1.2 C1C(=O)NC(=O)S1 CHEBI:50992 [0,1,0,1,0,0|1,1,0]=4 533 B7R1.2 C1C(=O)SC(=O)N1 CHEBI:50993 [0,1,0,1,0,0|2,0,0]=4 534 B7R1.2 C1CC(=O)CC1=O CHEBI:41456 [0,1,0,1,0,0|1,0,1]=4 535 B7R1.2 C1CC(=O)NC1=O CHEBI:9307 [0,1,0,1,0,0|2,0,0]=4 536 B7R1.2 C1CC(=O)OC1=O CHEBI:36595 [0,1,0,1,0,0|2,0,0]=4 537 B7R1.2 C=C1C=CC(=O)O1 CHEBI:28906 [0,1,0,1,0,0|0,0,1]=3 538 B7R1.2 C=C1CCC(=O)O1 CHEBI:36439 [0,1,0,1,0,0|1,0,0]=3 539 B7R1.2 CC1=CCC(=O)O1 CHEBI:36433 [0,1,0,1,0,0|0,0,1]=3 540 B7R1.2 CC1C=CC(=O)O1 CHEBI:36436 [0,1,0,1,0,0|0,0,0]=2 541 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [0,1,0,1,0,0|0,0,2]=4 542 B7R1.2 C[C@@H]1C=CC(=O)O1 CHEBI:36443 [0,1,0,1,0,0|0,0,0]=2 543 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [0,1,0,1,0,0|0,0,2]=4 544 B7R1.2 C[C@H]1C=CC(=O)O1 CHEBI:36444 [0,1,0,1,0,0|0,0,0]=2 545 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [0,1,0,1,0,0|0,0,2]=4 546 B7R1.2 Cc1cc(no1)O CHEBI:5827 [0,1,0,1,0,0|2,0,0]=4 547 B7R1.3 C1CC(=O)CC=C1 CHEBI:48952 [0,1,0,1,0,0|1,0,0]=3 548 B7R1.3 C1CC=CC(=O)C1 CHEBI:15977 [0,1,0,1,0,0|1,0,0]=3 549 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [0,1,0,1,0,0|0,0,2]=4 550 B7R1.3 c1c[nH]ccc1=O CHEBI:133125 [0,1,0,1,0,0|1,0,1]=4 551 B7R1.3 c1ccoc(=O)c1 CHEBI:37965 [0,1,0,1,0,0|0,0,1]=3 552 B7R1.3 c1coccc1=O CHEBI:37966 [0,1,0,1,0,0|1,0,1]=4 553 B7R1.4 C1C(C(=O)NO1)N CHEBI:23503 [0,1,0,1,0,0|1,0,1]=4 554 B7R1.4 C1COC(=O)C1N CHEBI:17289 [0,1,0,1,0,0|0,0,2]=4 555 B7R1.4 C1COC(=O)C1[NH3+] CHEBI:58093 [0,1,0,1,0,0|0,0,2]=4 556 B7R1.4 C1COC(=O)[C@@H]1N CHEBI:30657 [0,1,0,1,0,0|0,0,2]=4 557 B7R1.4 C1COC(=O)[C@H]1N CHEBI:30655 [0,1,0,1,0,0|0,0,2]=4 558 B7R1.4 C1COC(=O)[C@H]1[NH3+] CHEBI:58633 [0,1,0,1,0,0|0,0,2]=4 559 B7R1.4 C1[C@@H](C(=O)NO1)N CHEBI:75592 [0,1,0,1,0,0|1,0,1]=4 560 B7R1.4 C1[C@H](C(=O)NO1)N CHEBI:40009 [0,1,0,1,0,0|1,0,1]=4 561 B7R1.4 C1[C@H](C(=O)NO1)[NH3+] CHEBI:75929 [0,1,0,1,0,0|1,0,1]=4 562 B7R1.4 C1[C@H](C(=O)[N-]O1)[NH3+] CHEBI:74159 [0,1,0,1,0,0|1,0,1]=4 563 B7R1.4 C=C1CCOC1=O CHEBI:104120 [0,1,0,1,0,0|0,0,0]=2 564 B7R1.4 Cn1c(=O)ccs1 CHEBI:53620 [0,1,0,1,0,0|1,0,0]=3 565 B7R1.4 Cn1cc[nH]c1=S CHEBI:50673 [0,1,0,1,0,0|1,1,0]=4 566 B7R1.22 COC(=O)C1CC1 CHEBI:131412 [0,1,0,1,0,0|0,0,2]=4