0 B5R0.1 C#CCC(=O)O C06144 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 C=COC(C)=O C19309 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.1 C=COC(C)=O C19546 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.1 CC(=O)NCN C02297 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CC(C)=CC=O C07330 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CC(C)=CCO C01390 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CC(C)CC=O C07329 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CC(C)\C=N/O C20315 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CC(C)\C=N\O C03219 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CCCC(=O)O C00246 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.1 CCCC(C)=O C01949 [0,0,0,0,0,0|0,0,2]=2 11 B5R0.1 CCNC(C)=O C21404 [0,0,0,0,0,0|1,0,1]=2 12 B5R0.1 CCOC(C)=O C00849 [0,0,0,0,0,0|1,0,1]=2 13 B5R0.1 CCOC(N)=O C01537 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 CNCC(=O)O C00213 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.1 CSCC(=O)O C03173 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.1 C\C=C\C(=O)O C01771 [0,0,0,0,0,0|1,0,0]=1 17 B5R0.1 NC(=O)NCO C06384 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.1 NCCC(=O)O C00099 [0,0,0,0,0,0|2,0,2]=4 19 B5R0.1 NCCC(N)=O C19779 [0,0,0,0,0,0|2,0,2]=4 20 B5R0.1 NCNC(N)=O C06383 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 N\C=C/C(=O)O C20253 [0,0,0,0,0,0|2,0,0]=2 22 B5R0.1 O=C(O)CCO C01013 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.1 O=C(O)\C=C/Cl C06615 [0,0,0,0,0,0|2,0,0]=2 24 B5R0.1 O=C(O)\C=C\Cl C06614 [0,0,0,0,0,0|2,0,0]=2 25 B5R0.1 O=C(O)\C=C\O C12069 [0,0,0,0,0,0|2,0,0]=2 26 B5R0.1 O=CCC(=O)O C00222 [0,0,0,0,0,0|2,0,1]=3 27 B5R0.1 P(=O)(O)OCC C18401 [0,0,0,0,0,0|3,0,1]=4 28 B5R0.1 [*]C(=O)OCC C04202 [0,0,0,0,0,0|2,0,1]=3 29 B5R0.1 [*]CCC(=O)O C00347 [0,0,0,0,0,0|2,0,2]=4 30 B5R0.1 [*]CCC(=O)O C00638 [0,0,0,0,0,0|2,0,2]=4 31 B5R0.1 [*]COC([*])=O C02434 [0,0,0,0,0,0|3,0,1]=4 32 B5R0.1 [*]\C=C\C(=O)O C11823 [0,0,0,0,0,0|2,0,0]=2 33 B4R0.1 C#CC(=O)O C00804 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.1 C(=O)C(C)O C05999 [1,0,0,0,0,0|1,0,2]=4 35 B4R0.1 C(=O)N(C)C C03134 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 C=C(C)CCl C19363 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 C=CC(=C)C C16521 [1,0,0,0,0,0|1,0,0]=2 38 B4R0.1 C=CC(=C)Cl C19208 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.1 C=CC(=C)Cl C19502 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.1 C=CC(=O)O C00511 [1,0,0,0,0,0|1,0,0]=2 41 B4R0.1 C=CC(=O)O C19501 [1,0,0,0,0,0|1,0,0]=2 42 B4R0.1 C=CC(C)=O C20701 [1,0,0,0,0,0|0,0,0]=1 43 B4R0.1 C=CC(N)=O C01659 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.1 CC(=O)C=O C00546 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.1 CC(=O)CN C01888 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.1 CC(=O)CO C05235 [1,0,0,0,0,0|1,0,1]=3 47 B4R0.1 CC(=O)NN C07447 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.1 CC(=O)NO C06808 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.1 CC(C)=CCl C19206 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 CC(C)=NO C01995 [1,0,0,0,0,0|3,0,0]=4 51 B4R0.1 CC=[N+]([O-])[O-] C18091 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.1 CCC(=O)O C00163 [1,0,0,0,0,0|1,0,1]=3 53 B4R0.1 CCC(C)=O C02845 [1,0,0,0,0,0|0,0,1]=2 54 B4R0.1 CCC(C)N C18706 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.1 CC[N+](=O)[O-] C01837 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.1 CNC(=N)N C02294 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 CNC(=S)[S-] C18424 [1,0,0,0,0,0|2,1,0]=4 58 B4R0.1 CNC(N)=O C16363 [1,0,0,0,0,0|2,0,0]=3 59 B4R0.1 COC(C)=O C17530 [1,0,0,0,0,0|1,0,0]=2 60 B4R0.1 COC(N)=O C19445 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.1 C[C@@H](O)C=O C00937 [1,0,0,0,0,0|1,0,2]=4 62 B4R0.1 C[C@H](O)C=O C00424 [1,0,0,0,0,0|1,0,2]=4 63 B4R0.1 ClC=C(Cl)Cl C06790 [1,0,0,0,0,0|3,0,0]=4 64 B4R0.1 N=CC(=O)O C15809 [1,0,0,0,0,0|2,0,0]=3 65 B4R0.1 NC(=O)CF C18675 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.1 NC(=O)NO C07044 [1,0,0,0,0,0|3,0,0]=4 67 B4R0.1 NCC(=O)O C00037 [1,0,0,0,0,0|2,0,1]=4 68 B4R0.1 NNC(N)=O C02077 [1,0,0,0,0,0|3,0,0]=4 69 B4R0.1 NNC(N)=O C19521 [1,0,0,0,0,0|3,0,0]=4 70 B4R0.1 O=C(Cl)CCl C14859 [1,0,0,0,0,0|2,0,1]=4 71 B4R0.1 O=C(O)CCl C06755 [1,0,0,0,0,0|2,0,1]=4 72 B4R0.1 O=C(O)CF C06108 [1,0,0,0,0,0|2,0,1]=4 73 B4R0.1 O=C(O)CO C00160 [1,0,0,0,0,0|2,0,1]=4 74 B4R0.1 O=C(O)CO C03547 [1,0,0,0,0,0|2,0,1]=4 75 B4R0.1 O=C(O)CS C02086 [1,0,0,0,0,0|2,0,1]=4 76 B4R0.1 O=C([O-])CF C18588 [1,0,0,0,0,0|2,0,1]=4 77 B4R0.1 O=CC(=O)O C00048 [1,0,0,0,0,0|2,0,0]=3 78 B4R0.1 S\C(Cl)=C/Cl C20318 [1,0,0,0,0,0|2,1,0]=4 79 B4R0.1 [*]C(=O)C=O C00538 [1,0,0,0,0,0|2,0,0]=3 80 B4R0.1 [*]C(=O)C=O C01928 [1,0,0,0,0,0|2,0,0]=3 81 B4R0.1 [*]C(=O)CO C03667 [1,0,0,0,0,0|2,0,1]=4 82 B4R0.1 [*]C(=O)NO C06443 [1,0,0,0,0,0|3,0,0]=4 83 B4R0.1 [*]C(=O)OC C03395 [1,0,0,0,0,0|2,0,0]=3 84 B4R0.1 [*]CC(=O)O C01812 [1,0,0,0,0,0|2,0,1]=4 85 B4R0.1 [*]NC(C)=O C02998 [1,0,0,0,0,0|2,0,0]=3 86 B4R0.1 [*]NC([*])=O C01658 [1,0,0,0,0,0|3,0,0]=4 87 B4R0.1 [*]OC(C)=O C01883 [1,0,0,0,0,0|2,0,0]=3 88 B4R0.1 [*]OC(C)=O C03707 [1,0,0,0,0,0|2,0,0]=3 89 B4R0.1 [*]OC([*])=O C02391 [1,0,0,0,0,0|3,0,0]=4 90 B4R0.1 [*]SC(C)=O C03939 [1,0,0,0,0,0|2,0,0]=3 91 B4R0.1 [*]SC(C)=O C04334 [1,0,0,0,0,0|2,0,0]=3 92 B4R0.2 C#CCC=O C06145 [1,0,0,0,0,0|0,0,3]=4 93 B4R0.2 C=COC=C C17721 [1,0,0,0,0,0|1,0,2]=4 94 B4R0.2 CCC=S=O C08389 [1,0,0,0,0,0|1,0,1]=3 95 B4R0.2 CCCC=O C01412 [1,0,0,0,0,0|0,0,2]=3 96 B4R0.2 CCOCC C13240 [1,0,0,0,0,0|1,0,2]=4 97 B4R0.2 CCSCC C02272 [1,0,0,0,0,0|1,0,2]=4 98 B4R0.2 CSSSC C08372 [1,0,0,0,0,0|3,0,0]=4 99 B4R0.2 C\C=C\C=O C19377 [1,0,0,0,0,0|0,0,0]=1 100 B4R0.2 Cl\C=C/CCl C06610 [1,0,0,0,0,0|2,0,1]=4 101 B4R0.2 Cl\C=C\CCl C06609 [1,0,0,0,0,0|2,0,1]=4 102 B4R0.2 Cl\C=C\CCl C18627 [1,0,0,0,0,0|2,0,1]=4 103 B4R0.2 NCCC=O C05665 [1,0,0,0,0,0|1,0,2]=4 104 B4R0.2 O=CCC=O C19440 [1,0,0,0,0,0|1,0,1]=3 105 B4R0.2 O=CCCO C00969 [1,0,0,0,0,0|1,0,2]=4 106 B4R0.2 O=C\C=C/Cl C16348 [1,0,0,0,0,0|1,0,0]=2 107 B4R0.2 O=C\C=C\Cl C06613 [1,0,0,0,0,0|1,0,0]=2 108 B4R0.2 OC\C=C/Cl C06612 [1,0,0,0,0,0|1,0,2]=4 109 B4R0.2 OC\C=C\Cl C06611 [1,0,0,0,0,0|1,0,2]=4 110 B4R0.2 [*]CCC=O C00609 [1,0,0,0,0,0|1,0,2]=4 111 B6R0.1 C=CC(=O)OCC C19238 [0,1,0,0,0,0|1,0,2]=4 112 B6R0.1 COCC(=O)OC C14601 [0,1,0,0,0,0|1,0,1]=3 113 B6R0.1 C\C=N\N(C)C=O C08305 [0,1,0,0,0,0|2,0,0]=3 114 B6R0.1 N\C=C/C(=O)OO C20249 [0,1,0,0,0,0|2,0,0]=3 115 B6R0.1 [*]C\C=C(\C)C[*] C02321 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.1 [*]OCC(=O)CO C02446 [0,1,0,0,0,0|2,0,1]=4 117 B6R0.1 [*]SC(=O)C=C=C C04347 [0,1,0,0,0,0|1,0,2]=4 118 B6R0.1 [*]SC(=O)CCC C05745 [0,1,0,0,0,0|1,0,2]=4 119 B6R0.1 [*]SC(=O)\C=C\C C04246 [0,1,0,0,0,0|1,0,0]=2 120 B6R0.1 [*]\C=C\C(=O)S[*] C00693 [0,1,0,0,0,0|2,0,0]=3 121 B6R0.2 CC(=O)CC(=O)O C00164 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.2 CC(=O)CC(=O)[O-] C17688 [0,1,0,0,0,0|1,0,1]=3 123 B6R0.2 CC(=O)CC(C)=O C15499 [0,1,0,0,0,0|0,0,1]=2 124 B6R0.2 CC(=O)CC(C)C C19263 [0,1,0,0,0,0|0,0,2]=3 125 B6R0.2 CC(=O)CC(N)=O C11106 [0,1,0,0,0,0|1,0,1]=3 126 B6R0.2 CC(C)CC(=O)O C08262 [0,1,0,0,0,0|1,0,2]=4 127 B6R0.2 CC(O)CC(N)=O C11109 [0,1,0,0,0,0|1,0,2]=4 128 B6R0.2 CN(C)CC(=O)O C01026 [0,1,0,0,0,0|2,0,1]=4 129 B6R0.2 C[C@@H](O)CC(=O)O C01089 [0,1,0,0,0,0|1,0,2]=4 130 B6R0.2 C[C@H](O)CC(=O)O C03197 [0,1,0,0,0,0|1,0,2]=4 131 B6R0.2 C[S+](C)CC(=O)O C03392 [0,1,0,0,0,0|2,0,1]=4 132 B6R0.2 NC(=O)CC(=O)O C04131 [0,1,0,0,0,0|2,0,1]=4 133 B6R0.2 NC(=O)NC(=O)O C01010 [0,1,0,0,0,0|3,0,0]=4 134 B6R0.2 NC(=O)NC(N)=O C06555 [0,1,0,0,0,0|3,0,0]=4 135 B6R0.2 O=C(O)CC(=O)O C00383 [0,1,0,0,0,0|2,0,1]=4 136 B6R0.2 O=C(O)CC(=O)O C02028 [0,1,0,0,0,0|2,0,1]=4 137 B6R0.2 O=C(O)CC(=O)O C04025 [0,1,0,0,0,0|2,0,1]=4 138 B6R0.2 [*]C(=O)CC(=O)O C01656 [0,1,0,0,0,0|2,0,1]=4 139 B6R0.3 C=C(C)C(=O)OC C14527 [0,1,0,0,0,0|2,0,0]=3 140 B6R0.3 C=C(C)C(=O)OC C19504 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.3 CC(=O)\C(C)=N\O C07509 [0,1,0,0,0,0|2,0,0]=3 142 B6R0.3 CC(C=O)C(=O)O C00349 [0,1,0,0,0,0|2,0,1]=4 143 B6R0.3 CCC(=N)C(=O)O C20905 [0,1,0,0,0,0|1,0,1]=3 144 B6R0.3 CCC(=O)C(=O)O C00109 [0,1,0,0,0,0|1,0,1]=3 145 B6R0.3 CCC(C)C(=O)O C18319 [0,1,0,0,0,0|1,0,2]=4 146 B6R0.3 CC[C@@H](N)C(=O)O C02261 [0,1,0,0,0,0|1,0,2]=4 147 B6R0.3 CC[C@H](N)C(=O)O C02356 [0,1,0,0,0,0|1,0,2]=4 148 B6R0.3 CC[C@H](O)C(=O)O C05984 [0,1,0,0,0,0|1,0,2]=4 149 B6R0.3 CN[C@@H](C)C(=O)O C02721 [0,1,0,0,0,0|2,0,1]=4 150 B6R0.3 C[C@@H](C=O)C(=O)O C06002 [0,1,0,0,0,0|2,0,1]=4 151 B6R0.3 C[C@H](C=O)C(=O)O C21030 [0,1,0,0,0,0|2,0,1]=4 152 B6R0.3 C\C(=N\O)C(=O)O C02193 [0,1,0,0,0,0|3,0,0]=4 153 B6R0.3 C\C=C(/C)C(=O)O C08279 [0,1,0,0,0,0|1,0,0]=2 154 B6R0.3 C\C=C(/N)C(=O)O C17234 [0,1,0,0,0,0|1,0,0]=2 155 B6R0.3 N[C@@H](C=O)C(=O)O C11822 [0,1,0,0,0,0|2,0,1]=4 156 B6R0.3 O=C(O)C(=O)CO C00168 [0,1,0,0,0,0|2,0,1]=4 157 B6R0.3 O=C(O)C(=O)CS C00957 [0,1,0,0,0,0|2,0,1]=4 158 B6R0.3 O=CC(O)C(=O)O C01146 [0,1,0,0,0,0|2,0,1]=4 159 B6R0.3 [*]CC(=O)C(=O)O C00972 [0,1,0,0,0,0|2,0,1]=4 160 B6R0.3 [*]CC(=O)C(=O)O C17265 [0,1,0,0,0,0|2,0,1]=4 161 B6R0.3 [*][C@H](NC)C(=O)O C03148 [0,1,0,0,0,0|2,0,1]=4 162 B6R0.3 [*]\C(=N/O)C(=O)O C05718 [0,1,0,0,0,0|3,0,0]=4 163 B6R0.4 C(=N/OC)C(C)C C03982 [0,1,0,0,0,0|2,0,1]=4 164 B6R0.4 CC(=O)SCCN C03537 [0,1,0,0,0,0|1,0,1]=3 165 B6R0.4 CCCCC(=O)O C00803 [0,1,0,0,0,0|1,0,2]=4 166 B6R0.4 CCCCC(N)=O C01842 [0,1,0,0,0,0|1,0,2]=4 167 B6R0.4 CCCOC(N)=O C19514 [0,1,0,0,0,0|1,0,2]=4 168 B6R0.4 CCNCC(=O)O C11735 [0,1,0,0,0,0|1,0,2]=4 169 B6R0.4 CSCCC(=O)O C08276 [0,1,0,0,0,0|1,0,2]=4 170 B6R0.4 N=CNCC(=O)O C02718 [0,1,0,0,0,0|2,0,1]=4 171 B6R0.4 NCCCC(=O)O C00334 [0,1,0,0,0,0|1,0,2]=4 172 B6R0.4 O=C(O)CCCO C00989 [0,1,0,0,0,0|1,0,2]=4 173 B6R0.4 O=C(O)CCCO C01991 [0,1,0,0,0,0|1,0,2]=4 174 B6R0.4 O=C(O)CCCS C21736 [0,1,0,0,0,0|1,0,2]=4 175 B6R0.4 O=CCCC(=O)O C00232 [0,1,0,0,0,0|2,0,1]=4 176 B6R0.4 [*]C(=O)NCCO C04080 [0,1,0,0,0,0|2,0,1]=4 177 B6R0.4 [*]CCNC(C)=O C15535 [0,1,0,0,0,0|1,0,1]=3 178 B6R0.5 CCOS(C)(=O)=O C19239 [0,1,0,0,0,0|2,0,1]=4 179 B6R1.2 CC1=CN=CN1 C19262 [0,0,0,1,0,0|2,0,1]=4 180 B6R1.2 CC1=CNN=C1 C07837 [0,0,0,1,0,0|3,0,0]=4 181 B6R1.2 CC1=NC=CN1 C19261 [0,0,0,1,0,0|2,0,1]=4 182 B6R1.2 CC1=NCCC1 C20808 [0,0,0,1,0,0|1,0,2]=4 183 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,1,0,0|2,0,1]=4 184 B6R1.2 O=C1C=CCO1 C17601 [0,0,0,1,0,0|1,0,0]=2 185 B6R1.2 O=C1C=CNO1 C20891 [0,0,0,1,0,0|2,0,0]=3 186 B6R1.2 O=C1CC=CO1 C17602 [0,0,0,1,0,0|1,0,1]=3 187 B6R1.2 O=C1CCCC1 C00557 [0,0,0,1,0,0|0,0,2]=3 188 B6R1.2 O=C1CCCO1 C01770 [0,0,0,1,0,0|1,0,1]=3 189 B6R1.2 O=C1CNC=N1 C06195 [0,0,0,1,0,0|2,0,0]=3 190 B6R1.2 O=C1NC=CN1 C20382 [0,0,0,1,0,0|2,0,1]=4 191 B6R1.2 O=C1NCCO1 C06695 [0,0,0,1,0,0|2,0,1]=4 192 B6R1.2 O=C1OCCO1 C20363 [0,0,0,1,0,0|2,0,1]=4 193 B6R1.5 CC1CC(=O)O1 C19201 [0,0,0,1,0,0|1,0,1]=3 194 B6R1.11 O=C(O)C1CC1 C16267 [0,0,0,1,0,0|1,0,2]=4 195 B3R0.1 C#CC=O C05985 [2,0,0,0,0,0|0,0,2]=4 196 B3R0.1 C(=O)NC C11489 [2,0,0,0,0,0|1,0,0]=3 197 B3R0.1 C=CC#N C01998 [2,0,0,0,0,0|1,0,1]=4 198 B3R0.1 C=CC=C C16450 [2,0,0,0,0,0|0,0,1]=3 199 B3R0.1 C=CC=O C01471 [2,0,0,0,0,0|0,0,0]=2 200 B3R0.1 C=CCCl C19316 [2,0,0,0,0,0|1,0,1]=4 201 B3R0.1 C=CCO C02001 [2,0,0,0,0,0|0,0,2]=4 202 B3R0.1 CCC=O C00479 [2,0,0,0,0,0|0,0,1]=3 203 B3R0.1 CCCC C21390 [2,0,0,0,0,0|0,0,2]=4 204 B3R0.1 CNN=O C19568 [2,0,0,0,0,0|2,0,0]=4 205 B3R0.1 CNNC C19176 [2,0,0,0,0,0|2,0,0]=4 206 B3R0.1 CSSC C08371 [2,0,0,0,0,0|2,0,0]=4 207 B3R0.1 Cl\C=C/Cl C06792 [2,0,0,0,0,0|2,0,0]=4 208 B3R0.1 Cl\C=C\Cl C06791 [2,0,0,0,0,0|2,0,0]=4 209 B3R0.1 NCC=O C06735 [2,0,0,0,0,0|1,0,1]=4 210 B3R0.1 O=CC=O C14448 [2,0,0,0,0,0|1,0,0]=3 211 B3R0.1 O=CCBr C14870 [2,0,0,0,0,0|1,0,1]=4 212 B3R0.1 O=CCCl C06754 [2,0,0,0,0,0|1,0,1]=4 213 B3R0.1 O=CCF C15488 [2,0,0,0,0,0|1,0,1]=4 214 B3R0.1 O=CCO C00266 [2,0,0,0,0,0|1,0,1]=4 215 B3R0.1 [*]NC=O C06049 [2,0,0,0,0,0|2,0,0]=4 216 B3R0.1 [*]\C=C\[*] C01372 [2,0,0,0,0,0|2,0,0]=4 217 B3R0.1 [*]\C=C\[*] C01706 [2,0,0,0,0,0|2,0,0]=4 218 B3R0.2 C=C(Cl)Cl C14039 [2,0,0,0,0,0|2,0,0]=4 219 B3R0.2 C=C(Cl)Cl C18992 [2,0,0,0,0,0|2,0,0]=4 220 B3R0.2 C=C(F)F C19547 [2,0,0,0,0,0|2,0,0]=4 221 B3R0.2 CC(=O)O C00033 [2,0,0,0,0,0|1,0,0]=3 222 B3R0.2 CC(=O)S C01857 [2,0,0,0,0,0|1,0,0]=3 223 B3R0.2 CC(=O)[O-] C12554 [2,0,0,0,0,0|1,0,0]=3 224 B3R0.2 CC(C)=O C00207 [2,0,0,0,0,0|0,0,0]=2 225 B3R0.2 CC(C)N C06748 [2,0,0,0,0,0|1,0,1]=4 226 B3R0.2 CC(C)O C01845 [2,0,0,0,0,0|0,0,2]=4 227 B3R0.2 CC(C)S C08391 [2,0,0,0,0,0|0,1,1]=4 228 B3R0.2 CC(N)=O C06244 [2,0,0,0,0,0|1,0,0]=3 229 B3R0.2 CC(N)=S C19302 [2,0,0,0,0,0|1,1,0]=4 230 B3R0.2 CN(C)C C00565 [2,0,0,0,0,0|2,0,0]=4 231 B3R0.2 CN(C)N C19233 [2,0,0,0,0,0|2,0,0]=4 232 B3R0.2 CS(=O)O C21398 [2,0,0,0,0,0|2,0,0]=4 233 B3R0.2 CS(C)=O C11143 [2,0,0,0,0,0|1,0,0]=3 234 B3R0.2 C[As](C)O C20300 [2,0,0,0,0,0|1,0,1]=4 235 B3R0.2 C[N+](=O)[O-] C19275 [2,0,0,0,0,0|2,0,0]=4 236 B3R0.2 C[S+](C)C C01008 [2,0,0,0,0,0|2,0,0]=4 237 B3R0.2 C[Se+](C)C C18872 [2,0,0,0,0,0|2,0,0]=4 238 B3R0.2 C[Se](=O)O C18902 [2,0,0,0,0,0|2,0,0]=4 239 B3R0.2 NC(=O)O C01563 [2,0,0,0,0,0|2,0,0]=4 240 B3R0.2 NC(N)=O C00086 [2,0,0,0,0,0|2,0,0]=4 241 B3R0.2 O=C(O)O C01353 [2,0,0,0,0,0|2,0,0]=4 242 B3R0.2 O=C([O-])O C00288 [2,0,0,0,0,0|2,0,0]=4 243 B3R0.2 O=C([O-])O C12603 [2,0,0,0,0,0|2,0,0]=4 244 B3R0.2 O=C([O-])O C18606 [2,0,0,0,0,0|2,0,0]=4 245 B3R0.2 O=C([O-])[O-] C07964 [2,0,0,0,0,0|2,0,0]=4 246 B3R0.2 O=C([O-])[O-] C08129 [2,0,0,0,0,0|2,0,0]=4 247 B3R0.2 O=C([O-])[O-] C12893 [2,0,0,0,0,0|2,0,0]=4 248 B3R0.2 [*]C(=O)O C00162 [2,0,0,0,0,0|2,0,0]=4 249 B3R0.2 [*]C(=O)[O-] C00060 [2,0,0,0,0,0|2,0,0]=4 250 B3R0.2 [*]C(=O)[O-] C02403 [2,0,0,0,0,0|2,0,0]=4 251 B3R0.2 [*]C(N)=O C00241 [2,0,0,0,0,0|2,0,0]=4 252 B3R0.2 [*]C(N)=O C01663 [2,0,0,0,0,0|2,0,0]=4 253 B3R0.2 [*]C(N)=O C03620 [2,0,0,0,0,0|2,0,0]=4 254 B3R0.2 [*]C([*])=O C01450 [2,0,0,0,0,0|2,0,0]=4 255 B3R0.2 [*]C([*])=O C02146 [2,0,0,0,0,0|2,0,0]=4 256 B5R0.3 C=CC(=O)OC C19443 [1,1,0,0,0,0|0,0,0]=2 257 B5R0.3 C=CN(C)N=O C19282 [1,1,0,0,0,0|1,0,0]=3 258 B5R0.3 CCC(C)C=O C02223 [1,1,0,0,0,0|0,0,2]=4 259 B5R0.3 CCN(C)N=O C19281 [1,1,0,0,0,0|1,0,1]=4 260 B5R0.3 CNC(=O)NC C16364 [1,1,0,0,0,0|1,0,0]=3 261 B5R0.3 O=C(CO)CO C00184 [1,1,0,0,0,0|1,0,1]=4 262 B5R0.3 P(=O)(OC)OC C19406 [1,1,0,0,0,0|2,0,0]=4 263 B5R0.4 C=CC(C)(C)O C21402 [1,1,0,0,0,0|0,0,2]=4 264 B5R0.4 COS(C)(=O)=O C19181 [1,1,0,0,0,0|2,0,0]=4 265 B5R0.5 C=C(Cl)C(=O)O C20609 [1,1,0,0,0,0|1,0,0]=3 266 B5R0.5 C=C(N)C(=O)O C02218 [1,1,0,0,0,0|1,0,0]=3 267 B5R0.5 CC(=N)C(=O)O C20904 [1,1,0,0,0,0|1,0,0]=3 268 B5R0.5 CC(=O)C(=O)O C00022 [1,1,0,0,0,0|1,0,0]=3 269 B5R0.5 CC(=O)C(C)=O C00741 [1,1,0,0,0,0|0,0,0]=2 270 B5R0.5 CC(=O)C(C)O C00466 [1,1,0,0,0,0|0,0,1]=3 271 B5R0.5 CC(=O)N(C)C C20339 [1,1,0,0,0,0|1,0,0]=3 272 B5R0.5 CC(=O)[C@@H](C)O C00810 [1,1,0,0,0,0|0,0,1]=3 273 B5R0.5 CC(=O)[C@H](C)O C01769 [1,1,0,0,0,0|0,0,1]=3 274 B5R0.5 CC(C)C(=O)O C02632 [1,1,0,0,0,0|1,0,1]=4 275 B5R0.5 CC(N)C(=O)O C01401 [1,1,0,0,0,0|1,0,1]=4 276 B5R0.5 CC(O)C(=O)O C01432 [1,1,0,0,0,0|1,0,1]=4 277 B5R0.5 CN(C)C(=O)Cl C19175 [1,1,0,0,0,0|2,0,0]=4 278 B5R0.5 C[C@@H](N)C(=O)O C00133 [1,1,0,0,0,0|1,0,1]=4 279 B5R0.5 C[C@@H](O)C(=O)O C00256 [1,1,0,0,0,0|1,0,1]=4 280 B5R0.5 C[C@H](Cl)C(=O)O C20608 [1,1,0,0,0,0|1,0,1]=4 281 B5R0.5 C[C@H](N)C(=O)O C00041 [1,1,0,0,0,0|1,0,1]=4 282 B5R0.5 C[C@H](O)C(=O)O C00186 [1,1,0,0,0,0|1,0,1]=4 283 B5R0.5 NC(=O)C(=O)O C01444 [1,1,0,0,0,0|2,0,0]=4 284 B5R0.5 O=C(O)C(=O)O C00209 [1,1,0,0,0,0|2,0,0]=4 285 B5R0.5 O=C([O-])C(=O)[O-] C17478 [1,1,0,0,0,0|2,0,0]=4 286 B5R0.5 [*]C(=O)C(=O)O C00161 [1,1,0,0,0,0|2,0,0]=4 287 B5R0.5 [*]C(C)C(=O)O C06389 [1,1,0,0,0,0|1,0,1]=4 288 B5R0.2 ClC\C=C\CCl C19398 [1,1,0,0,0,0|1,0,1]=4 289 B5R0.2 NCCCC=O C00555 [1,1,0,0,0,0|0,0,2]=4 290 B5R0.2 NCCCC=O C02903 [1,1,0,0,0,0|0,0,2]=4 291 B5R0.2 O=CC#CCO C02648 [1,1,0,0,0,0|0,0,2]=4 292 B5R0.2 O=CCCC=O C16835 [1,1,0,0,0,0|1,0,1]=4 293 B7R0.2 CCC(=O)CC(=O)O C02233 [0,2,0,0,0,0|1,0,1]=4 294 B7R0.2 COC(=O)NC(N)=O C10899 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.2 [*]CC([*])OC(C)=O C12282 [0,2,0,0,0,0|1,0,1]=4 296 B7R0.2 [*]SC(=O)CC(C)=O C05744 [0,2,0,0,0,0|1,0,1]=4 297 B7R0.5 C=C\C=C(\O)C(=O)O C00596 [0,2,0,0,0,0|1,0,1]=4 298 B7R0.5 CCCC(=O)C(=O)O C06255 [0,2,0,0,0,0|1,0,1]=4 299 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [0,2,0,0,0,0|1,0,1]=4 300 B7R0.5 O=CCC(=O)C(=O)O C02150 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.10 CCC(=O)C(O)CC C02948 [0,2,0,0,0,0|0,0,2]=4 302 B7R0.10 COC(=O)C(=O)OC C10900 [0,2,0,0,0,0|1,0,0]=3 303 B7R0.10 C\C(=C\N)C(=O)OO C20250 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.16 CC(=O)C(N)C(=O)O C03214 [0,2,0,0,0,0|1,0,1]=4 305 B7R0.16 CC(=O)[C@H](N)C(=O)O C03508 [0,2,0,0,0,0|1,0,1]=4 306 B7R0.16 CC(C)C(=O)C(=O)O C00141 [0,2,0,0,0,0|1,0,1]=4 307 B7R0.16 O=C(O)C(=O)C(=O)O C00830 [0,2,0,0,0,0|2,0,0]=4 308 B7R0.4 CC(=O)NCCC=O C18170 [0,2,0,0,0,0|1,0,1]=4 309 B7R0.4 CCCCCC(C)=O C08380 [0,2,0,0,0,0|0,0,2]=4 310 B7R0.4 CCCCOC(C)=O C12304 [0,2,0,0,0,0|0,0,2]=4 311 B7R0.6 CC(=O)NNC(C)=O C16622 [0,2,0,0,0,0|1,0,0]=3 312 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [0,2,0,0,0,0|0,0,1]=3 313 B7R0.6 NC(=O)\C=C/C(=O)O C01596 [0,2,0,0,0,0|1,0,1]=4 314 B7R0.6 O=C(O)\C=C/C(=O)O C01384 [0,2,0,0,0,0|1,0,1]=4 315 B7R0.6 O=C(O)\C=C\C(=O)O C00122 [0,2,0,0,0,0|1,0,1]=4 316 B7R0.6 O=C(O)\C=C\[N+](=O)[O-] C02231 [0,2,0,0,0,0|2,0,0]=4 317 B5R1.2 O=C1CCO1 C19297 [1,0,0,1,0,0|1,0,0]=3 318 B5R1.1 C1=CNC=C1 C19907 [1,0,0,1,0,0|1,0,1]=4 319 B5R1.1 C1=CNN=C1 C00481 [1,0,0,1,0,0|2,0,0]=4 320 B5R1.1 C1=COC=C1 C14275 [1,0,0,1,0,0|0,0,2]=4 321 B5R1.1 C1=NCCC1 C15668 [1,0,0,1,0,0|1,0,1]=4 322 B7R1.1 O=CC1=CC=CO1 C14279 [0,1,0,1,0,0|1,0,1]=4 323 B7R1.1 OCC1=CC=CO1 C20441 [0,1,0,1,0,0|0,0,2]=4 324 B7R1.2 C=C1C=CC(=O)O1 C07090 [0,1,0,1,0,0|1,0,1]=4 325 B7R1.2 CC1=CC(O)=NO1 C11103 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.2 O=C1C=CC(=O)N1 C07272 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.2 O=C1CCC(=O)N1 C07273 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.2 O=C1CCC(=O)O1 C19524 [0,1,0,1,0,0|1,0,0]=3 329 B7R1.2 O=C1CNC(=O)N1 C05146 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.2 O=C1CSC(=S)N1 C07280 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.3 CC1=CC=CC=C1 C01455 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.3 CC1=NC=CC=C1 C14447 [0,1,0,1,0,0|1,0,1]=4 333 B7R1.3 NC1=NCNC=C1 C02026 [0,1,0,1,0,0|2,0,0]=4 334 B7R1.3 O=C1C=CCCC1 C02395 [0,1,0,1,0,0|0,0,0]=2 335 B7R1.3 O=C1CCCCC1 C00414 [0,1,0,1,0,0|0,0,2]=4 336 B7R1.3 O=C1CCCCO1 C02240 [0,1,0,1,0,0|0,0,2]=4 337 B7R1.4 C=C1CCOC1=O C20578 [0,1,0,1,0,0|1,0,1]=4 338 B7R1.4 CN1CCCC1=O C11118 [0,1,0,1,0,0|0,0,2]=4 339 B7R1.4 NC1CCOC1=O C02926 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.4 NC1CONC1=O C06682 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,1,0,0|1,0,1]=4 342 B7R1.4 [C@@H]1(N)CONC1=O C08057 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.15 O=C1C=C(O)C1=O C20592 [0,1,0,1,0,0|1,0,1]=4