0 B5R0.3 C=CC(=O)OC C19443 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.3 C=CN(C)N=O C19282 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.3 CCC(C)C#N C21525 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 CCC(C)C=O C02223 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.3 CCN(C)N=O C19281 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.3 CN(C=O)CO C11488 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.3 ClCC(Br)CBr C14336 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 ClCC(Cl)CCl C14400 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 NC[C@H](O)CO C06057 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.3 O=CC(O)CO C02154 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.3 O=C[C@@H](O)CO C02426 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.3 O=C[C@H](O)CO C00577 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.3 OC(CCl)CCl C14399 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.3 OCC(Br)CBr C19224 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 OCC(O)CCl C18676 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.3 OCC(O)CO C00116 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.3 OCC(S)CS C02924 [0,0,0,0,0,0|2,1,1]=4 17 B4R0.1 C(=O)C(C)O C05999 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 C(=O)N(C)C C03134 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 C=C(C)CCl C19363 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C=CC(=C)C C16521 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.1 C=CC(=C)Cl C19208 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 C=CC(=C)Cl C19502 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 C=CC(=O)O C00511 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C=CC(=O)O C19501 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C=CC(C)=O C20701 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 C=CC(N)=O C01659 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 CC(=O)C=O C00546 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 CC(C)=CCl C19206 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CC(C)C#N C02420 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 CC(C)CN C02787 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 CC(C)CO C14710 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 CC(Cl)CCl C19034 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 CC(N)C#N C05714 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 CC(O)CN C05771 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 CC(O)CO C00583 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.1 CCC(=O)O C00163 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 CCC(C)=O C02845 [1,0,0,0,0,0|0,0,3]=4 38 B4R0.1 CCC(C)N C18706 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.1 CC[N+](=O)[O-] C01837 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 C[C@@H](O)C=O C00937 [1,0,0,0,0,0|1,0,0]=2 41 B4R0.1 C[C@@H](O)CN C03194 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.1 C[C@@H](O)CO C02912 [1,0,0,0,0,0|1,0,1]=3 43 B4R0.1 C[C@H](O)C=O C00424 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.1 C[C@H](O)CO C02917 [1,0,0,0,0,0|1,0,1]=3 45 B4R0.1 ClCC(Cl)Cl C19536 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.1 N=CC(=O)O C15809 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.1 NCC(=O)O C00037 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.1 O=C(O)CCl C06755 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.1 O=C(O)CF C06108 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.1 O=C(O)CO C00160 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 O=C(O)CO C03547 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.1 O=C(O)CS C02086 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.1 O=CC(=O)O C00048 [1,0,0,0,0,0|2,0,1]=4 54 B4R0.1 O=CC(Cl)Cl C14858 [1,0,0,0,0,0|3,0,0]=4 55 B4R0.1 OC(Cl)CCl C20305 [1,0,0,0,0,0|2,0,0]=3 56 B4R0.1 [*]C(O)C=O C01370 [1,0,0,0,0,0|2,0,0]=3 57 B4R0.1 [*]C(O)C=O C06461 [1,0,0,0,0,0|2,0,0]=3 58 B4R0.1 [*]C(O)CO C00717 [1,0,0,0,0,0|2,0,0]=3 59 B4R0.1 [*]CC(=O)O C01812 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 [*]CC([*])C C19505 [1,0,0,0,0,0|2,0,1]=4 61 B4R0.1 [*]CC([*])O C00980 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.1 [*]OC([*])O C01707 [1,0,0,0,0,0|3,0,0]=4 63 B4R0.1 [*][C@@H](O)CO C01506 [1,0,0,0,0,0|2,0,0]=3 64 B4R0.2 C#CCC=O C06145 [1,0,0,0,0,0|1,0,2]=4 65 B4R0.2 C#CCCO C06146 [1,0,0,0,0,0|1,0,2]=4 66 B4R0.2 C=CCCN C12244 [1,0,0,0,0,0|1,0,0]=2 67 B4R0.2 C=COC=C C17721 [1,0,0,0,0,0|1,0,2]=4 68 B4R0.2 CCC=S=O C08389 [1,0,0,0,0,0|2,0,1]=4 69 B4R0.2 CCCC=O C01412 [1,0,0,0,0,0|1,0,0]=2 70 B4R0.2 CCCCO C06142 [1,0,0,0,0,0|1,0,1]=3 71 B4R0.2 CCOCC C13240 [1,0,0,0,0,0|1,0,2]=4 72 B4R0.2 CCSCC C02272 [1,0,0,0,0,0|1,0,2]=4 73 B4R0.2 C\C=C\C=O C19377 [1,0,0,0,0,0|1,0,2]=4 74 B4R0.2 Cl\C=C/CCl C06610 [1,0,0,0,0,0|2,0,1]=4 75 B4R0.2 Cl\C=C\CCl C06609 [1,0,0,0,0,0|2,0,1]=4 76 B4R0.2 Cl\C=C\CCl C18627 [1,0,0,0,0,0|2,0,1]=4 77 B4R0.2 N#CCCN C05670 [1,0,0,0,0,0|2,0,1]=4 78 B4R0.2 NCCC=O C05665 [1,0,0,0,0,0|2,0,0]=3 79 B4R0.2 NCCCN C00986 [1,0,0,0,0,0|2,0,1]=4 80 B4R0.2 O=CCC=O C19440 [1,0,0,0,0,0|2,0,1]=4 81 B4R0.2 O=CCCO C00969 [1,0,0,0,0,0|2,0,0]=3 82 B4R0.2 OCCCO C02457 [1,0,0,0,0,0|2,0,1]=4 83 B4R0.2 OC\C=C/Cl C06612 [1,0,0,0,0,0|2,0,1]=4 84 B4R0.2 OC\C=C\Cl C06611 [1,0,0,0,0,0|2,0,1]=4 85 B4R0.2 [*]CCC=O C00609 [1,0,0,0,0,0|2,0,0]=3 86 B6R0.1 C=CC(=O)NCO C19456 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.1 C=CC(=O)OCC C19238 [0,1,0,0,0,0|0,0,2]=3 88 B6R0.1 CC[C@H](C)\C=N/O C20312 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.1 CC[C@H](C)\C=N\O C19491 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.1 [*]OC[C@@H](O)CO C02773 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.3 C=C(C)C(=O)OC C14527 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.3 C=C(C)C(=O)OC C19504 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.3 CC(CN)C(=O)O C05145 [0,1,0,0,0,0|3,0,0]=4 94 B6R0.3 CC(CO)C(=O)O C01188 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.3 CCC(=N)C(=O)O C20905 [0,1,0,0,0,0|2,0,1]=4 96 B6R0.3 CCC(=O)C(=O)O C00109 [0,1,0,0,0,0|1,0,2]=4 97 B6R0.3 CCC(C)C(=O)O C18319 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.3 CC[C@@H](N)C(=O)O C02261 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.3 CC[C@H](N)C(=O)O C02356 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.3 CC[C@H](O)C(=O)O C05984 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.3 CN[C@@H](C)C(=O)O C02721 [0,1,0,0,0,0|3,0,0]=4 102 B6R0.3 C[C@@H](CN)C(=O)O C03284 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 C[C@@H](CO)C(=O)O C06001 [0,1,0,0,0,0|3,0,0]=4 104 B6R0.3 C[C@H](CN)C(=O)O C01205 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.3 NC(CO)C(=O)O C00716 [0,1,0,0,0,0|3,0,0]=4 106 B6R0.3 NC(CS)C(=O)O C00736 [0,1,0,0,0,0|3,0,0]=4 107 B6R0.3 NCC(F)C(=O)O C16632 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.3 NCC(N)C(=O)O C06393 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.3 NC[C@H](N)C(=O)O C03401 [0,1,0,0,0,0|3,0,0]=4 110 B6R0.3 N[C@@H](CCl)C(=O)O C02635 [0,1,0,0,0,0|3,0,0]=4 111 B6R0.3 N[C@@H](CO)C(=O)O C00065 [0,1,0,0,0,0|3,0,0]=4 112 B6R0.3 N[C@@H](CS)C(=O)O C00097 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.3 N[C@H](CCl)C(=O)O C02634 [0,1,0,0,0,0|3,0,0]=4 114 B6R0.3 N[C@H](CF)C(=O)O C02638 [0,1,0,0,0,0|3,0,0]=4 115 B6R0.3 N[C@H](CO)C(=O)O C00740 [0,1,0,0,0,0|3,0,0]=4 116 B6R0.3 N[C@H](CS)C(=O)O C00793 [0,1,0,0,0,0|3,0,0]=4 117 B6R0.3 O=C(O)[C@@H](O)CS C05823 [0,1,0,0,0,0|2,0,0]=3 118 B6R0.3 O=C(O)[C@H](O)CO C00258 [0,1,0,0,0,0|2,0,0]=3 119 B6R0.3 O=CC(O)C(=O)O C01146 [0,1,0,0,0,0|2,0,1]=4 120 B6R0.3 [*]C(=O)[C@@H](N)CS C21487 [0,1,0,0,0,0|3,0,0]=4 121 B6R0.3 [*]CC(N)C(=O)O C17266 [0,1,0,0,0,0|3,0,0]=4 122 B6R0.3 [*]CC(O)C(=O)O C05102 [0,1,0,0,0,0|2,0,0]=3 123 B6R0.3 [*]C[C@H](N)C(=O)O C01021 [0,1,0,0,0,0|3,0,0]=4 124 B6R0.3 [*][C@H](NC)C(=O)O C03148 [0,1,0,0,0,0|3,0,0]=4 125 B6R0.3 [SeH]C[C@H](N)C(=O)O C05688 [0,1,0,0,0,0|3,0,0]=4 126 B6R0.8 CC[C@@](C)(O)C#N C18796 [0,1,0,0,0,0|1,0,1]=3 127 B6R0.9 C\C=C(/CC)CO C02893 [0,1,0,0,0,0|0,0,2]=3 128 B6R1.2 C[C@@H]1CCCN1 C20809 [0,0,0,1,0,0|2,0,1]=4 129 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.2 O=C1C=CCO1 C17601 [0,0,0,1,0,0|1,0,2]=4 131 B6R1.2 OC1CCCC1 C02020 [0,0,0,1,0,0|0,0,2]=3 132 B6R1.7 C=C[C@]1(C)CO1 C21373 [0,0,0,1,0,0|2,0,0]=3 133 B3R0.1 BrCCBr C11088 [2,0,0,0,0,0|2,0,0]=4 134 B3R0.1 C#CCO C05986 [2,0,0,0,0,0|0,0,2]=4 135 B3R0.1 C(=O)NC C11489 [2,0,0,0,0,0|2,0,0]=4 136 B3R0.1 C=CC#N C01998 [2,0,0,0,0,0|1,0,1]=4 137 B3R0.1 C=CC=C C16450 [2,0,0,0,0,0|0,0,2]=4 138 B3R0.1 C=CC=O C01471 [2,0,0,0,0,0|0,0,2]=4 139 B3R0.1 C=CCCl C19316 [2,0,0,0,0,0|1,0,0]=3 140 B3R0.1 C=CCO C02001 [2,0,0,0,0,0|0,0,0]=2 141 B3R0.1 CCC=O C00479 [2,0,0,0,0,0|1,0,0]=3 142 B3R0.1 CCCC C21390 [2,0,0,0,0,0|0,0,1]=3 143 B3R0.1 CCCO C05979 [2,0,0,0,0,0|0,0,0]=2 144 B3R0.1 CCCS C08390 [2,0,0,0,0,0|0,1,0]=3 145 B3R0.1 COCCl C19160 [2,0,0,0,0,0|2,0,0]=4 146 B3R0.1 C\N=N\O C20306 [2,0,0,0,0,0|2,0,0]=4 147 B3R0.1 ClCCCl C06752 [2,0,0,0,0,0|2,0,0]=4 148 B3R0.1 NCC=O C06735 [2,0,0,0,0,0|2,0,0]=4 149 B3R0.1 NCCN C18382 [2,0,0,0,0,0|2,0,0]=4 150 B3R0.1 NCCO C00189 [2,0,0,0,0,0|1,0,0]=3 151 B3R0.1 NCCS C01678 [2,0,0,0,0,0|1,1,0]=4 152 B3R0.1 O=CCBr C14870 [2,0,0,0,0,0|2,0,0]=4 153 B3R0.1 O=CCCl C06754 [2,0,0,0,0,0|2,0,0]=4 154 B3R0.1 O=CCF C15488 [2,0,0,0,0,0|2,0,0]=4 155 B3R0.1 O=CCO C00266 [2,0,0,0,0,0|1,0,0]=3 156 B3R0.1 OCCCl C06753 [2,0,0,0,0,0|1,0,0]=3 157 B3R0.1 OCCO C01380 [2,0,0,0,0,0|1,0,0]=3 158 B3R0.1 OCCO C15588 [2,0,0,0,0,0|1,0,0]=3 159 B3R0.1 OCCS C00928 [2,0,0,0,0,0|1,0,0]=3 160 B3R0.1 [*]CCN C15534 [2,0,0,0,0,0|2,0,0]=4 161 B3R0.1 [*]\C=N\O C02658 [2,0,0,0,0,0|2,0,0]=4 162 B3R0.2 CC(=O)O C00033 [2,0,0,0,0,0|1,0,1]=4 163 B3R0.2 CC(C)N C06748 [2,0,0,0,0,0|1,0,1]=4 164 B3R0.2 CC(C)O C01845 [2,0,0,0,0,0|0,0,1]=3 165 B3R0.2 CC(C)S C08391 [2,0,0,0,0,0|0,1,1]=4 166 B3R0.2 CC(Cl)Cl C18247 [2,0,0,0,0,0|2,0,0]=4 167 B3R0.2 CS(=O)O C21398 [2,0,0,0,0,0|2,0,0]=4 168 B3R0.2 C[As](C)O C20300 [2,0,0,0,0,0|1,0,1]=4 169 B3R0.2 C[As](O)O C07295 [2,0,0,0,0,0|2,0,0]=4 170 B3R0.2 C[Se](=O)O C18902 [2,0,0,0,0,0|2,0,0]=4 171 B3R0.2 [*]C([*])O C01612 [2,0,0,0,0,0|2,0,0]=4 172 B3R0.2 [*]C([*])O C01813 [2,0,0,0,0,0|2,0,0]=4 173 B5R0.1 C=COC(C)=O C19309 [1,1,0,0,0,0|0,0,2]=4 174 B5R0.1 C=COC(C)=O C19546 [1,1,0,0,0,0|0,0,2]=4 175 B5R0.1 CC(C)=CC=O C07330 [1,1,0,0,0,0|1,0,1]=4 176 B5R0.1 CC(C)CC=O C07329 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.1 CC(C)CCN C02640 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.1 CC(C)CCO C07328 [1,1,0,0,0,0|1,0,1]=4 179 B5R0.1 CC(C)\C=N/O C20315 [1,1,0,0,0,0|2,0,0]=4 180 B5R0.1 CC(C)\C=N\O C03219 [1,1,0,0,0,0|2,0,0]=4 181 B5R0.1 CC(O)CCO C20335 [1,1,0,0,0,0|0,0,1]=3 182 B5R0.1 CCCC(=O)O C00246 [1,1,0,0,0,0|1,0,1]=4 183 B5R0.1 CNCC(=O)O C00213 [1,1,0,0,0,0|1,0,1]=4 184 B5R0.1 CSCC(=O)O C03173 [1,1,0,0,0,0|1,0,1]=4 185 B5R0.1 C\C=C\C(=O)O C01771 [1,1,0,0,0,0|1,0,1]=4 186 B5R0.1 NCCC(=O)O C00099 [1,1,0,0,0,0|1,0,1]=4 187 B5R0.1 NCCS(=O)O C00519 [1,1,0,0,0,0|2,0,0]=4 188 B5R0.1 N\C=C/C(=O)O C20253 [1,1,0,0,0,0|1,0,1]=4 189 B5R0.1 O=C(O)CCO C01013 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.1 O=C(O)\C=C/Cl C06615 [1,1,0,0,0,0|1,0,1]=4 191 B5R0.1 O=C(O)\C=C\Cl C06614 [1,1,0,0,0,0|1,0,1]=4 192 B5R0.1 O=C(O)\C=C\O C12069 [1,1,0,0,0,0|1,0,1]=4 193 B5R0.1 P(=O)(O)OCC C18401 [1,1,0,0,0,0|2,0,0]=4 194 B5R0.1 [*]CCC(=O)O C00347 [1,1,0,0,0,0|1,0,1]=4 195 B5R0.1 [*]CCC(=O)O C00638 [1,1,0,0,0,0|1,0,1]=4 196 B5R0.1 [*]\C=C\C(=O)O C11823 [1,1,0,0,0,0|1,0,1]=4 197 B5R0.4 C=CC(C)(C)O C21402 [1,1,0,0,0,0|0,0,0]=2 198 B5R0.4 CC(C)(O)C#N C02659 [1,1,0,0,0,0|1,0,1]=4 199 B5R0.4 CC(C)(O)C=O C21291 [1,1,0,0,0,0|1,0,0]=3 200 B5R0.4 CC(C)(O)CO C21290 [1,1,0,0,0,0|1,0,1]=4 201 B5R0.4 CCC(C)(C)O C21401 [1,1,0,0,0,0|0,0,1]=3 202 B5R0.5 C=C(Cl)C(=O)O C20609 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.5 C=C(N)C(=O)O C02218 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.5 CC(=O)C(C)O C00466 [1,1,0,0,0,0|0,0,1]=3 205 B5R0.5 CC(=O)[C@@H](C)O C00810 [1,1,0,0,0,0|0,0,1]=3 206 B5R0.5 CC(=O)[C@H](C)O C01769 [1,1,0,0,0,0|0,0,1]=3 207 B5R0.5 CC(C)C(=O)O C02632 [1,1,0,0,0,0|1,0,1]=4 208 B5R0.5 CC(N)C(=O)O C01401 [1,1,0,0,0,0|1,0,1]=4 209 B5R0.5 CC(O)C(=O)O C01432 [1,1,0,0,0,0|1,0,0]=3 210 B5R0.5 C[C@@H](N)C(=O)O C00133 [1,1,0,0,0,0|1,0,1]=4 211 B5R0.5 C[C@@H](O)C(=O)O C00256 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.5 C[C@@H](O)[C@@H](C)O C03044 [1,1,0,0,0,0|0,0,1]=3 213 B5R0.5 C[C@H](Cl)C(=O)O C20608 [1,1,0,0,0,0|1,0,1]=4 214 B5R0.5 C[C@H](N)C(=O)O C00041 [1,1,0,0,0,0|1,0,1]=4 215 B5R0.5 C[C@H](O)C(=O)O C00186 [1,1,0,0,0,0|1,0,0]=3 216 B5R0.5 C[C@H](O)[C@@H](C)O C20657 [1,1,0,0,0,0|0,0,1]=3 217 B5R0.5 C[C@H](O)[C@H](C)O C03046 [1,1,0,0,0,0|0,0,1]=3 218 B5R0.5 OC(O)C(Cl)Cl C14860 [1,1,0,0,0,0|2,0,0]=4 219 B5R0.5 [*]C(=O)C([*])O C01398 [1,1,0,0,0,0|2,0,0]=4 220 B5R0.5 [*]C(C)C(=O)O C06389 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.5 [*]C(O)C(=O)O C02929 [1,1,0,0,0,0|2,0,0]=4 222 B5R0.5 [*][C@@H](O)C(=O)O C02489 [1,1,0,0,0,0|2,0,0]=4 223 B5R0.5 [*][C@H](O)C(=O)O C15565 [1,1,0,0,0,0|2,0,0]=4 224 B5R0.2 C=CCN=C=S C19317 [1,1,0,0,0,0|1,0,1]=4 225 B5R0.2 C=CCSSC C08383 [1,1,0,0,0,0|1,0,0]=3 226 B5R0.2 CCCCCC C11271 [1,1,0,0,0,0|0,0,2]=4 227 B5R0.2 CCCCCO C16834 [1,1,0,0,0,0|0,0,2]=4 228 B5R0.2 CCOCCO C14687 [1,1,0,0,0,0|1,0,1]=4 229 B5R0.2 CSCCCN C03354 [1,1,0,0,0,0|1,0,1]=4 230 B5R0.2 NCCCC=O C00555 [1,1,0,0,0,0|1,0,0]=3 231 B5R0.2 NCCCC=O C02903 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.2 NCCCCN C00134 [1,1,0,0,0,0|1,0,1]=4 233 B5R0.2 NCCCCN C02896 [1,1,0,0,0,0|1,0,1]=4 234 B5R0.2 O=CCCC=O C16835 [1,1,0,0,0,0|1,0,1]=4 235 B7R0.2 NCC(O)CC(=O)O C03678 [0,2,0,0,0,0|1,0,1]=4 236 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.5 CCC[C@H](N)C(=O)O C01826 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.5 CNC[C@H](N)C(=O)O C08291 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.5 NC(CCS)C(=O)O C05330 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.5 NCC[C@H](N)C(=O)O C03283 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.10 CCC(=O)C(O)CC C02948 [0,2,0,0,0,0|0,0,1]=3 246 B7R0.10 CSC(=O)[C@H](O)CO C03804 [0,2,0,0,0,0|1,0,1]=4 247 B7R0.10 O=C(CO)[C@@H](O)CO C02045 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.10 O=C(CO)[C@H](O)CO C02022 [0,2,0,0,0,0|1,0,1]=4 249 B7R0.10 OC[C@@H](O)[C@H](O)CO C16884 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.10 OC[C@H](O)[C@H](O)CO C00503 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.10 O[C@@H](CS)[C@@H](O)CS C00265 [0,2,0,0,0,0|1,0,1]=4 252 B7R0.10 O[C@H](CS)[C@@H](O)CS C00950 [0,2,0,0,0,0|1,0,1]=4 253 B7R0.10 [*]SC(=O)[C@@H](C)CC C21129 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.13 CCC(C)(N)C(=O)O C03571 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.16 CC(C)C(N)C(=O)O C16436 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.16 CC(C)[C@@H](N)C(=O)O C06417 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.16 CC(C)[C@H](N)C(=O)O C00183 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.16 CC(O)C(O)C(N)=O C11108 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O C12317 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O C00188 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O C00820 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.16 C[C@H](O)[C@H](N)C(=O)O C05519 [0,2,0,0,0,0|2,0,0]=4 263 B5R1.2 O=C1CCO1 C19297 [1,0,0,1,0,0|1,0,1]=4 264 B5R1.3 CCC1CO1 C19237 [1,0,0,1,0,0|0,0,1]=3 265 B5R1.3 ClCC1CO1 C14449 [1,0,0,1,0,0|1,0,1]=4 266 B5R1.3 O=CC1CO1 C19246 [1,0,0,1,0,0|1,0,0]=3 267 B5R1.3 OCC1CO1 C10920 [1,0,0,1,0,0|1,0,1]=4 268 B5R1.4 [*]C1OC1[*] C00722 [1,0,0,1,0,0|2,0,0]=4 269 B5R1.1 C1=NCCC1 C15668 [1,0,0,1,0,0|1,0,0]=3 270 B7R1.1 OCC1=CC=CO1 C20441 [0,1,0,1,0,0|1,0,1]=4 271 B7R1.3 O=C1C=CCCC1 C02395 [0,1,0,1,0,0|0,0,2]=4 272 B7R1.3 OC1CCCCC1 C00854 [0,1,0,1,0,0|0,0,2]=4 273 B7R1.4 C=C1CCOC1=O C20578 [0,1,0,1,0,0|0,0,2]=4 274 B7R1.4 NC1CCOC1=O C02926 [0,1,0,1,0,0|2,0,0]=4 275 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,1,0,0|2,0,0]=4 276 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [0,1,0,1,0,0|2,0,0]=4 277 B7R1.19 NC1(C(=O)O)CC1 C01234 [0,1,0,1,0,0|2,0,0]=4