0 B5R0.3 CCC(C)C#N C21525 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.3 CCC(C)C=O C02223 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.3 CCN(C)N=O C19281 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 CN(C=O)CO C11488 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 CN(CO)N=O C20301 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.3 ClCC(Br)CBr C14336 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 ClCC(Cl)CCl C14400 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.3 NC[C@H](O)CO C06057 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.3 O=C(CO)CO C00184 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.3 O=CC(O)CO C02154 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.3 O=C[C@@H](O)CO C02426 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.3 O=C[C@H](O)CO C00577 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.3 OC(CCl)CCl C14399 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.3 OCC(Br)CBr C19224 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.3 OCC(O)CCl C18676 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.3 OCC(O)CO C00116 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.3 OCC(S)CS C02924 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 C(=O)C(C)O C05999 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C(=O)N(C)C C03134 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C=C(C)CCl C19363 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 CC(=O)CN C01888 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.1 CC(=O)CO C05235 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(=O)NN C07447 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 CC(C)=CCl C19206 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 CC(C)=NO C01995 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 CC(C)C#N C02420 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 CC(C)CN C02787 [1,0,0,0,0,0|0,0,0]=1 27 B4R0.1 CC(C)CO C14710 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 CC(Cl)CCl C19034 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 CC(N)C#N C05714 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 CC(O)CN C05771 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 CC(O)CO C00583 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 CCC(=O)O C00163 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 CCC(C)=O C02845 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 CCC(C)N C18706 [1,0,0,0,0,0|0,0,0]=1 35 B4R0.1 CC[N+](=O)[O-] C01837 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 CN(C)N=O C14704 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.1 CNC(=N)N C02294 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 CNC(N)=O C16363 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 COC(C)=O C17530 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 COC(N)=O C19445 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 C[C@@H](O)C=O C00937 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.1 C[C@@H](O)CN C03194 [1,0,0,0,0,0|1,0,0]=2 43 B4R0.1 C[C@@H](O)CO C02912 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 C[C@H](O)C=O C00424 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 C[C@H](O)CO C02917 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 ClCC(Cl)Cl C19536 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.1 NC(=O)CF C18675 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.1 NCC(=O)O C00037 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.1 OC(Cl)CCl C20305 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 [*]C(O)CO C00717 [1,0,0,0,0,0|3,0,0]=4 51 B4R0.1 [*]CC([*])C C19505 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.1 [*]CC([*])O C00980 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 [*][C@@H](O)CO C01506 [1,0,0,0,0,0|3,0,0]=4 54 B4R0.2 C#CCCO C06146 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.2 C=CCCN C12244 [1,0,0,0,0,0|0,0,2]=3 56 B4R0.2 CCC=S=O C08389 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.2 CCCC=O C01412 [1,0,0,0,0,0|1,0,1]=3 58 B4R0.2 CCCCO C06142 [1,0,0,0,0,0|1,0,0]=2 59 B4R0.2 CCOCC C13240 [1,0,0,0,0,0|2,0,0]=3 60 B4R0.2 CCSCC C02272 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.2 ClCOCCl C19158 [1,0,0,0,0,0|3,0,0]=4 62 B4R0.2 N#CCCN C05670 [1,0,0,0,0,0|1,0,1]=3 63 B4R0.2 NCCC=O C05665 [1,0,0,0,0,0|1,0,1]=3 64 B4R0.2 NCCCN C00986 [1,0,0,0,0,0|1,0,0]=2 65 B4R0.2 O=CCCO C00969 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.2 OCCCO C02457 [1,0,0,0,0,0|2,0,0]=3 67 B4R0.2 [*]CCC=O C00609 [1,0,0,0,0,0|2,0,1]=4 68 B6R0.1 CC[C@H](C)\C=N/O C20312 [0,1,0,0,0,0|0,0,2]=3 69 B6R0.1 CC[C@H](C)\C=N\O C19491 [0,1,0,0,0,0|0,0,2]=3 70 B6R0.1 [*]C\C=C(\C)C[*] C02321 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.1 [*]OC[C@@H](O)CO C02773 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.3 CC(CN)C(=O)O C05145 [0,1,0,0,0,0|1,0,1]=3 73 B6R0.3 CC(CO)C(=O)O C01188 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 CCC(C)C(=O)O C18319 [0,1,0,0,0,0|1,0,1]=3 75 B6R0.3 CC[C@@H](N)C(=O)O C02261 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CC[C@H](N)C(=O)O C02356 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 CC[C@H](O)C(=O)O C05984 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 CN[C@@H](C)C(=O)O C02721 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 C[C@@H](CN)C(=O)O C03284 [0,1,0,0,0,0|1,0,1]=3 80 B6R0.3 C[C@@H](CO)C(=O)O C06001 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 C[C@H](CN)C(=O)O C01205 [0,1,0,0,0,0|1,0,1]=3 82 B6R0.3 NCC(F)C(=O)O C16632 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.3 NCC(N)C(=O)O C06393 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.3 NC[C@H](N)C(=O)O C03401 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.8 CC(N)(CO)CO C11260 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.8 CC[C@@](C)(O)C#N C18796 [0,1,0,0,0,0|0,0,2]=3 87 B6R0.9 CCN(CC)CC C14691 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.9 CCN(CC)N=O C14422 [0,1,0,0,0,0|3,0,0]=4 89 B6R0.9 C\C=C(/CC)CO C02893 [0,1,0,0,0,0|1,0,1]=3 90 B6R1.2 CC1=NCCC1 C20808 [0,0,0,1,0,0|2,0,1]=4 91 B6R1.2 C[C@@H]1CCCN1 C20809 [0,0,0,1,0,0|2,0,0]=3 92 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,1,0,0|2,0,1]=4 93 B6R1.2 O=C1CCCC1 C00557 [0,0,0,1,0,0|2,0,1]=4 94 B6R1.2 OC1CCCC1 C02020 [0,0,0,1,0,0|2,0,0]=3 95 B6R1.7 C=C[C@]1(C)CO1 C21373 [0,0,0,1,0,0|1,0,2]=4 96 B3R0.1 BrCCBr C11088 [2,0,0,0,0,0|2,0,0]=4 97 B3R0.1 CCC=O C00479 [2,0,0,0,0,0|1,0,1]=4 98 B3R0.1 CCCC C21390 [2,0,0,0,0,0|0,0,0]=2 99 B3R0.1 CCCO C05979 [2,0,0,0,0,0|1,0,0]=3 100 B3R0.1 CCCS C08390 [2,0,0,0,0,0|1,0,0]=3 101 B3R0.1 CNNC C19176 [2,0,0,0,0,0|2,0,0]=4 102 B3R0.1 COCCl C19160 [2,0,0,0,0,0|2,0,0]=4 103 B3R0.1 CSSC C08371 [2,0,0,0,0,0|2,0,0]=4 104 B3R0.1 ClCCCl C06752 [2,0,0,0,0,0|2,0,0]=4 105 B3R0.1 NCC=O C06735 [2,0,0,0,0,0|1,0,1]=4 106 B3R0.1 NCCN C18382 [2,0,0,0,0,0|1,0,0]=3 107 B3R0.1 NCCO C00189 [2,0,0,0,0,0|1,0,0]=3 108 B3R0.1 NCCS C01678 [2,0,0,0,0,0|1,0,0]=3 109 B3R0.1 OCCCl C06753 [2,0,0,0,0,0|2,0,0]=4 110 B3R0.1 OCCO C01380 [2,0,0,0,0,0|2,0,0]=4 111 B3R0.1 OCCO C15588 [2,0,0,0,0,0|2,0,0]=4 112 B3R0.1 OCCS C00928 [2,0,0,0,0,0|2,0,0]=4 113 B3R0.1 [*]CCN C15534 [2,0,0,0,0,0|1,0,0]=3 114 B3R0.2 CC(C)=O C00207 [2,0,0,0,0,0|1,0,1]=4 115 B3R0.2 CC(C)N C06748 [2,0,0,0,0,0|0,0,0]=2 116 B3R0.2 CC(C)O C01845 [2,0,0,0,0,0|1,0,0]=3 117 B3R0.2 CC(C)S C08391 [2,0,0,0,0,0|1,0,0]=3 118 B3R0.2 CC(Cl)Cl C18247 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.2 CC(N)=O C06244 [2,0,0,0,0,0|1,0,1]=4 120 B3R0.2 CC(N)=S C19302 [2,0,0,0,0,0|1,0,1]=4 121 B3R0.2 CN(C)C C00565 [2,0,0,0,0,0|1,0,0]=3 122 B3R0.2 CN(C)N C19233 [2,0,0,0,0,0|1,0,0]=3 123 B3R0.2 CS(C)=O C11143 [2,0,0,0,0,0|2,0,0]=4 124 B3R0.2 C[As](C)O C20300 [2,0,0,0,0,0|2,0,0]=4 125 B3R0.2 C[S+](C)C C01008 [2,0,0,0,0,0|1,0,0]=3 126 B3R0.2 C[Se+](C)C C18872 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.1 CC(=O)NCN C02297 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.1 CC(C)=CCO C01390 [1,1,0,0,0,0|0,0,2]=4 129 B5R0.1 CC(C)CC=O C07329 [1,1,0,0,0,0|0,0,1]=3 130 B5R0.1 CC(C)CCN C02640 [1,1,0,0,0,0|0,0,0]=2 131 B5R0.1 CC(C)CCO C07328 [1,1,0,0,0,0|0,0,0]=2 132 B5R0.1 CC(C)CNO C21369 [1,1,0,0,0,0|0,0,0]=2 133 B5R0.1 CC(C)\C=N/O C20315 [1,1,0,0,0,0|0,0,2]=4 134 B5R0.1 CC(C)\C=N\O C03219 [1,1,0,0,0,0|0,0,2]=4 135 B5R0.1 CC(O)CCO C20335 [1,1,0,0,0,0|1,0,0]=3 136 B5R0.1 CCCC(C)=O C01949 [1,1,0,0,0,0|1,0,1]=4 137 B5R0.1 CCNC(C)=O C21404 [1,1,0,0,0,0|1,0,1]=4 138 B5R0.1 CCOC(C)=O C00849 [1,1,0,0,0,0|1,0,1]=4 139 B5R0.1 CCOC(N)=O C01537 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.1 NCCC(N)=O C19779 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.4 C=CC(C)(C)O C21402 [1,1,0,0,0,0|0,0,2]=4 142 B5R0.4 CC(C)(O)C#N C02659 [1,1,0,0,0,0|0,0,2]=4 143 B5R0.4 CC(C)(O)C=O C21291 [1,1,0,0,0,0|1,0,1]=4 144 B5R0.4 CC(C)(O)CO C21290 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.4 CCC(C)(C)O C21401 [1,1,0,0,0,0|0,0,0]=2 146 B5R0.4 COC(C)(C)C C11344 [1,1,0,0,0,0|1,0,0]=3 147 B5R0.5 CC(=O)C(C)O C00466 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.5 CC(=O)N(C)C C20339 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.5 CC(=O)[C@@H](C)O C00810 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.5 CC(=O)[C@H](C)O C01769 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.5 CC(C)C(=O)O C02632 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.5 CC(C)[N+](=O)[O-] C02116 [1,1,0,0,0,0|2,0,0]=4 153 B5R0.5 CC(N)C(=O)O C01401 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.5 C[C@@H](N)C(=O)O C00133 [1,1,0,0,0,0|1,0,1]=4 155 B5R0.5 C[C@@H](O)[C@@H](C)O C03044 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.5 C[C@H](N)C(=O)O C00041 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.5 C[C@H](O)[C@@H](C)O C20657 [1,1,0,0,0,0|1,0,0]=3 158 B5R0.5 C[C@H](O)[C@H](C)O C03046 [1,1,0,0,0,0|1,0,0]=3 159 B5R0.2 CCCCCC C11271 [1,1,0,0,0,0|1,0,0]=3 160 B5R0.2 CCCCCO C16834 [1,1,0,0,0,0|1,0,0]=3 161 B5R0.2 CCNNCC C19227 [1,1,0,0,0,0|2,0,0]=4 162 B5R0.2 CCOCCO C14687 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.2 CSCCCN C03354 [1,1,0,0,0,0|0,0,0]=2 164 B5R0.2 NCCCC=O C00555 [1,1,0,0,0,0|0,0,1]=3 165 B5R0.2 NCCCC=O C02903 [1,1,0,0,0,0|0,0,1]=3 166 B5R0.2 NCCCCN C00134 [1,1,0,0,0,0|0,0,0]=2 167 B5R0.2 NCCCCN C02896 [1,1,0,0,0,0|0,0,0]=2 168 B7R0.2 NCC(O)CC(=O)O C03678 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.7 CN(CCCl)CCCl C07115 [0,2,0,0,0,0|2,0,0]=4 170 B7R0.10 CCC(=O)C(O)CC C02948 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.10 OC[C@@H](O)[C@H](O)CO C16884 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.10 OC[C@H](O)[C@H](O)CO C00503 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.10 O[C@@H](CS)[C@@H](O)CS C00265 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.10 O[C@H](CS)[C@@H](O)CS C00950 [0,2,0,0,0,0|2,0,0]=4 175 B7R0.10 [*]SC(=O)[C@@H](C)CC C21129 [0,2,0,0,0,0|1,0,1]=4 176 B7R0.13 CCC(C)(N)C(=O)O C03571 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.16 CC(O)C(O)C(N)=O C11108 [0,2,0,0,0,0|1,0,1]=4 178 B7R0.18 NC(CO)(CO)CO C07182 [0,2,0,0,0,0|2,0,0]=4 179 B5R1.3 CCC1CO1 C19237 [1,0,0,1,0,0|1,0,0]=3 180 B5R1.3 ClCC1CO1 C14449 [1,0,0,1,0,0|2,0,0]=4 181 B5R1.3 OCC1CO1 C10920 [1,0,0,1,0,0|2,0,0]=4 182 B5R1.1 C1=NCCC1 C15668 [1,0,0,1,0,0|0,0,2]=4 183 B7R1.3 NC1CCCCC1 C00571 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.3 OC1CCCCC1 C00854 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.4 NC1CCOC1=O C02926 [0,1,0,1,0,0|1,0,1]=4 186 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,1,0,0|1,0,1]=4