0 B5R0.3 C#CC(=O)OC 13736 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.3 C=CC(=O)CBr 13741 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.3 C=CC(=O)CO 32353 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.3 C=C[C@H](O)CO 19971 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.3 CNC(=S)NN 10768 [0,0,0,0,0,0|3,1,0]=4 5 B5R0.3 COC(=O)CN 10899 [0,0,0,0,0,0|1,0,1]=2 6 B5R0.3 COC(=O)CS 10788 [0,0,0,0,0,0|1,0,1]=2 7 B5R0.3 COC(=O)NN 17404 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.3 CO[C@@H](C)CN 17733 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.3 CO[C@@H](C)CN 17747 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.3 CO[C@@H](C)CO 26646 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.3 CO[C@H](C)CN 17734 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.3 CO[C@H](C)CN 17748 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.3 CSC(=S)NN 35538 [0,0,0,0,0,0|2,2,0]=4 14 B5R0.3 NNC(=O)NN 44870 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.3 O=C(CO)CO 4053 [0,0,0,0,0,0|3,0,1]=4 16 B4R0.1 C#CC(=O)O 23201 [1,0,0,0,0,0|0,0,2]=3 17 B4R0.1 C#CC(C)=O 2024 [1,0,0,0,0,0|0,0,2]=3 18 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C=C(Cl)C#N 15121 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|0,0,0]=1 21 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 C=C[N+](=O)[O-] 14436 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|3,0,0]=4 29 B4R0.1 CNC(N)=S 35584 [1,0,0,0,0,0|2,1,0]=4 30 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 COC(Cl)Cl 2376 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 CSC(=N)N 20041 [1,0,0,0,0,0|2,1,0]=4 33 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 NC(=O)CBr 31995 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 NC(=O)CI 12542 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 NCC(=O)[O-] 26210 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.1 NCC(=O)[O-] 9921 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.1 NCC(N)=O 13019 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 NNC(N)=O 15701 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.1 O=C(Cl)CBr 24880 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.2 C#CCOC 35042 [1,0,0,0,0,0|0,0,3]=4 46 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 C=CC[Pd]Cl 16020 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|2,0,0]=3 51 B4R0.2 COCC#N 28756 [1,0,0,0,0,0|1,0,2]=4 52 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|1,0,2]=4 53 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.2 COCCO 35138 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.1 C#CC(=O)OCC 4070 [0,1,0,0,0,0|0,0,2]=3 58 B6R0.1 C=CC(=O)OCC 24719 [0,1,0,0,0,0|0,0,0]=1 59 B6R0.1 CC#CC(=O)OC 12783 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.1 CCOC(=N)CCl 44863 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CCOC(=O)C#N 26282 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.1 CCOC(=O)CF 23757 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.1 CCOC(=O)CN 10926 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.1 CCOC(=O)NO 12451 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.1 CNCC(=O)OC 10901 [0,1,0,0,0,0|0,0,2]=3 68 B6R0.1 COC(=O)CCBr 19970 [0,1,0,0,0,0|0,0,2]=3 69 B6R0.1 COC(=O)CCN 10900 [0,1,0,0,0,0|0,0,2]=3 70 B6R0.1 COC(=O)NC=O 23790 [0,1,0,0,0,0|1,0,0]=2 71 B6R0.1 COC(=O)\C=C\F 12658 [0,1,0,0,0,0|0,0,0]=1 72 B6R0.1 COC(=O)\C=C\I 11669 [0,1,0,0,0,0|0,0,0]=1 73 B6R0.1 O=C(CBr)CCBr 35308 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,1,0,0,0,0|0,0,2]=3 75 B6R0.3 CC(C)C(=O)CBr 35792 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CCC(=O)C(=O)O 24837 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 CN(C)C(=O)CBr 35884 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 CN(C)C(=O)CCl 35615 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 CN(C)C(=O)CN 22320 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 COC(=O)C(C)=O 35415 [0,1,0,0,0,0|0,0,1]=2 82 B6R0.3 COC(=O)C(C)N 10905 [0,1,0,0,0,0|0,0,2]=3 83 B6R0.3 COC(=O)C(F)F 29091 [0,1,0,0,0,0|1,0,1]=3 84 B6R0.3 COC(=O)[C@@H](C)N 10885 [0,1,0,0,0,0|0,0,2]=3 85 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,1,0,0,0,0|0,0,2]=3 86 B6R0.3 COC(=O)[C@H](C)Cl 6064 [0,1,0,0,0,0|0,0,2]=3 87 B6R0.3 COC(=O)[C@H](C)N 10884 [0,1,0,0,0,0|0,0,2]=3 88 B6R0.3 COC(=O)[C@H](C)O 12893 [0,1,0,0,0,0|0,0,2]=3 89 B6R0.3 CON(C)C(C)=O 12775 [0,1,0,0,0,0|2,0,1]=4 90 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.8 C=CS(=O)(=O)NC 11258 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.8 COP(=O)(Cl)OC 19321 [0,1,0,0,0,0|2,0,1]=4 93 B6R0.9 C=CC(OC)OC 23316 [0,1,0,0,0,0|0,0,2]=3 94 B6R1.2 BrC1=CC=CO1 6929 [0,0,0,1,0,0|1,0,1]=3 95 B6R1.2 BrC1=CC=CS1 5313 [0,0,0,1,0,0|1,1,1]=4 96 B6R1.2 BrC1=CC=NO1 14443 [0,0,0,1,0,0|2,0,0]=3 97 B6R1.2 BrC1=CC=NS1 12056 [0,0,0,1,0,0|2,1,0]=4 98 B6R1.2 BrC1=CCCC1 29715 [0,0,0,1,0,0|2,0,1]=4 99 B6R1.2 BrC1=COC=C1 8830 [0,0,0,1,0,0|3,0,0]=4 100 B6R1.2 BrC1=CSC=C1 5306 [0,0,0,1,0,0|3,0,0]=4 101 B6R1.2 BrC1=NNC=C1 22992 [0,0,0,1,0,0|3,0,0]=4 102 B6R1.2 BrC1=NSC=C1 12058 [0,0,0,1,0,0|3,0,0]=4 103 B6R1.2 CC1=CC=CO1 11230 [0,0,0,1,0,0|1,0,1]=3 104 B6R1.2 CC1=CC=CS1 5204 [0,0,0,1,0,0|1,1,1]=4 105 B6R1.2 CC1=CC=NN1 10442 [0,0,0,1,0,0|3,0,0]=4 106 B6R1.2 CC1=CC=NO1 8634 [0,0,0,1,0,0|2,0,0]=3 107 B6R1.2 CC1=CC=NS1 45145 [0,0,0,1,0,0|2,1,0]=4 108 B6R1.2 CC1=CNC=C1 13921 [0,0,0,1,0,0|3,0,0]=4 109 B6R1.2 CC1=COC=C1 19993 [0,0,0,1,0,0|3,0,0]=4 110 B6R1.2 CC1=CSC=C1 5565 [0,0,0,1,0,0|3,0,0]=4 111 B6R1.2 CC1=NNC=C1 13253 [0,0,0,1,0,0|3,0,0]=4 112 B6R1.2 ClC1=CC=CS1 7376 [0,0,0,1,0,0|1,1,1]=4 113 B6R1.2 ClC1=CSC=C1 5477 [0,0,0,1,0,0|3,0,0]=4 114 B6R1.2 ClC1=NNC=C1 23622 [0,0,0,1,0,0|3,0,0]=4 115 B6R1.2 IC1=CC=CS1 5547 [0,0,0,1,0,0|1,1,1]=4 116 B6R1.2 IC1=CSC=C1 16213 [0,0,0,1,0,0|3,0,0]=4 117 B6R1.2 NC1=CC=CN1 13838 [0,0,0,1,0,0|2,0,1]=4 118 B6R1.2 NC1=CC=NO1 24641 [0,0,0,1,0,0|2,0,0]=3 119 B6R1.2 NC1=CC=NS1 24255 [0,0,0,1,0,0|2,1,0]=4 120 B6R1.2 NC1=CSC=C1 14847 [0,0,0,1,0,0|3,0,0]=4 121 B6R1.2 NC1=CSC=C1 25687 [0,0,0,1,0,0|3,0,0]=4 122 B6R1.2 NC1=NNC=C1 11252 [0,0,0,1,0,0|3,0,0]=4 123 B6R1.2 NC1=NNC=C1 17834 [0,0,0,1,0,0|3,0,0]=4 124 B6R1.2 NC1=NOC=C1 8627 [0,0,0,1,0,0|3,0,0]=4 125 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|1,0,0]=2 126 B6R1.2 O=C1C=CCN1 23871 [0,0,0,1,0,0|1,0,0]=2 127 B6R1.2 O=C1C=CNN1 23624 [0,0,0,1,0,0|2,0,0]=3 128 B6R1.2 O=C1C=CON1 27643 [0,0,0,1,0,0|2,0,0]=3 129 B6R1.2 O=C1C=CSN1 20292 [0,0,0,1,0,0|2,0,0]=3 130 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|1,0,2]=4 131 B6R1.2 O=C1CC=NN1 23623 [0,0,0,1,0,0|2,0,1]=4 132 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|1,0,2]=4 133 B6R1.2 O=C1CCCN1 19110 [0,0,0,1,0,0|1,0,2]=4 134 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|2,0,1]=4 135 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.2 O=C1CNCN1 23395 [0,0,0,1,0,0|2,0,1]=4 138 B6R1.2 O=C1NC=CN1 18114 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.2 O=C1NCCO1 8624 [0,0,0,1,0,0|1,0,1]=3 140 B6R1.2 O=C1NCCS1 14582 [0,0,0,1,0,0|1,1,1]=4 141 B6R1.2 O=S1OCCO1 1901 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.2 OC1=CC=NN1 23482 [0,0,0,1,0,0|2,0,1]=4 143 B6R1.2 SC1=CC=CS1 7755 [0,0,0,1,0,0|0,2,1]=4 144 B6R1.2 SC1=NC=CO1 24604 [0,0,0,1,0,0|1,1,1]=4 145 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,0]=2 146 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 147 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 148 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 149 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,0]=3 150 B3R0.1 CNOC 25934 [2,0,0,0,0,0|1,0,1]=4 151 B3R0.1 COCBr 23167 [2,0,0,0,0,0|1,0,1]=4 152 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 153 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,0]=3 154 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,0]=3 155 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|0,0,1]=3 156 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|1,0,0]=3 157 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|1,0,0]=3 158 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|1,0,0]=3 159 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|1,0,0]=3 160 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|0,1,1]=4 161 B3R0.2 CC([O-])=S 25455 [2,0,0,0,0,0|1,0,1]=4 162 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|2,0,0]=4 163 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,1]=4 164 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,1]=4 165 B3R0.2 O=C([O-])O 23592 [2,0,0,0,0,0|1,0,0]=3 166 B3R0.2 O=C([O-])[O-] 19981 [2,0,0,0,0,0|1,0,1]=4 167 B3R0.2 O=C([O-])[O-] 26167 [2,0,0,0,0,0|1,0,1]=4 168 B5R0.1 C=CCB(O)O 24067 [1,1,0,0,0,0|1,0,1]=4 169 B5R0.1 CC#CC(=O)O 16226 [1,1,0,0,0,0|0,0,2]=4 170 B5R0.1 CC(=O)NCO 11062 [1,1,0,0,0,0|1,0,1]=4 171 B5R0.1 CC(=O)\C=N\O 13359 [1,1,0,0,0,0|1,0,0]=3 172 B5R0.1 CC(=O)\C=N\O 31878 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.1 CC(C)=CC=O 3075 [1,1,0,0,0,0|1,0,0]=3 174 B5R0.1 CC(C)=CCBr 35170 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.1 CCCC(=O)Cl 13241 [1,1,0,0,0,0|2,0,0]=4 176 B5R0.1 CCOC(=S)[S-] 36079 [1,1,0,0,0,0|1,1,0]=4 177 B5R0.1 CCOC(C)=N 2020 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.1 CNCC(=O)O 10995 [1,1,0,0,0,0|0,0,2]=4 179 B5R0.1 C\C=C\B(O)O 6022 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.1 N#CCC(=O)O 20139 [1,1,0,0,0,0|0,0,2]=4 181 B5R0.1 NCCC(=O)O 10996 [1,1,0,0,0,0|0,0,2]=4 182 B5R0.1 NCCC(N)=O 18936 [1,1,0,0,0,0|2,0,0]=4 183 B5R0.1 O=C(Cl)CCBr 31904 [1,1,0,0,0,0|2,0,0]=4 184 B5R0.1 O=C(Cl)CCCl 13691 [1,1,0,0,0,0|2,0,0]=4 185 B5R0.1 O=C(O)CCCl 13689 [1,1,0,0,0,0|0,0,2]=4 186 B5R0.1 O=C(O)CCO 12598 [1,1,0,0,0,0|0,0,2]=4 187 B5R0.1 O=C(O)CCS 36422 [1,1,0,0,0,0|0,0,2]=4 188 B5R0.1 O=C(O)\C=C\Cl 35750 [1,1,0,0,0,0|0,0,0]=2 189 B5R0.1 O=C(O)\C=C\I 11671 [1,1,0,0,0,0|0,0,0]=2 190 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|0,0,2]=4 191 B5R0.4 C=C[N+](C)(C)C 13126 [1,1,0,0,0,0|2,0,0]=4 192 B5R0.4 C=C[Si](C)(C)C 17258 [1,1,0,0,0,0|1,1,0]=4 193 B5R0.4 COS(=O)(=O)F 35888 [1,1,0,0,0,0|2,0,0]=4 194 B5R0.5 C=C(C)B(O)O 29476 [1,1,0,0,0,0|1,0,1]=4 195 B5R0.5 C=C(C)C(=C)C 36156 [1,1,0,0,0,0|1,0,0]=3 196 B5R0.5 C=C(C)C(=O)Cl 45061 [1,1,0,0,0,0|1,0,0]=3 197 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,1,0,0,0,0|0,0,1]=3 198 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,1,0,0,0,0|0,0,1]=3 199 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,1,0,0,0,0|0,0,1]=3 200 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,1,0,0,0,0|0,0,1]=3 201 B5R0.5 CC(=O)C(=O)O 18177 [1,1,0,0,0,0|0,0,1]=3 202 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|0,0,2]=4 203 B5R0.5 CC(Br)C(=O)Cl 35707 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|2,0,0]=4 205 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|2,0,0]=4 206 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|0,0,2]=4 207 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|0,0,2]=4 208 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|0,0,2]=4 209 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|0,0,2]=4 210 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|2,0,0]=4 211 B5R0.5 CN(C)C(=O)Cl 29326 [1,1,0,0,0,0|2,0,0]=4 212 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|0,0,2]=4 213 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|0,0,2]=4 214 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|0,0,2]=4 215 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,1,0,0,0,0|2,0,0]=4 216 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|0,0,2]=4 217 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|0,0,2]=4 218 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|0,0,2]=4 219 B5R0.5 C[C@H](N)C(N)=O 5715 [1,1,0,0,0,0|2,0,0]=4 220 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|0,0,2]=4 221 B5R0.5 NC(=O)C(N)=O 17273 [1,1,0,0,0,0|2,0,0]=4 222 B5R0.5 O=C(O)C(=O)O 17416 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.5 O=C(O)C(=O)O 22393 [1,1,0,0,0,0|1,0,0]=3 224 B5R0.5 O=C(O)C(F)F 12637 [1,1,0,0,0,0|1,0,1]=4 225 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,1,0,0,0,0|2,0,0]=4 226 B5R0.2 C=COCCCl 17316 [1,1,0,0,0,0|2,0,0]=4 227 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|0,0,2]=4 228 B5R0.2 CO\C=C\C#N 24705 [1,1,0,0,0,0|0,0,1]=3 229 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|2,0,0]=4 230 B7R0.2 C=CC(=O)NC(C)C 35024 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|1,0,1]=4 232 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.2 COC(=O)C=C(C)C 35911 [0,2,0,0,0,0|0,0,0]=2 235 B7R0.2 COC(=O)CC(C)=O 24182 [0,2,0,0,0,0|0,0,1]=3 236 B7R0.2 COC(=O)CC(N)=S 16742 [0,2,0,0,0,0|0,0,1]=3 237 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,2,0,0,0,0|0,0,2]=4 238 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,2,0,0,0,0|0,0,2]=4 239 B7R0.2 COC(=O)NC(N)=O 12458 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,2,0,0,0,0|0,0,0]=2 241 B7R0.3 C=CCOC(=O)OC 26330 [0,2,0,0,0,0|0,0,0]=2 242 B7R0.3 COC(=O)CCC#N 12831 [0,2,0,0,0,0|0,0,2]=4 243 B7R0.3 COC(=O)CCC=O 29717 [0,2,0,0,0,0|0,0,1]=3 244 B7R0.3 COC(=O)\C=C\CBr 26000 [0,2,0,0,0,0|0,0,0]=2 245 B7R0.3 COC(=O)\C=C\CBr 26406 [0,2,0,0,0,0|0,0,0]=2 246 B7R0.3 CO\C=C\C(=O)OC 26434 [0,2,0,0,0,0|0,0,0]=2 247 B7R0.5 CCOC(=O)C(C)F 13697 [0,2,0,0,0,0|0,0,2]=4 248 B7R0.5 CCOC(=O)C(C)N 10928 [0,2,0,0,0,0|0,0,2]=4 249 B7R0.5 CCOC(=O)C(F)F 29087 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,2,0,0,0,0|0,0,2]=4 251 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,2,0,0,0,0|0,0,2]=4 252 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,2,0,0,0,0|0,0,2]=4 253 B7R0.5 CCOC(=S)C(N)=O 24587 [0,2,0,0,0,0|1,1,0]=4 254 B7R0.7 CC#CC(=O)OCC 45161 [0,2,0,0,0,0|0,0,2]=4 255 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.7 CCOC(=O)CCBr 25427 [0,2,0,0,0,0|0,0,2]=4 257 B7R0.7 CCOC(=O)CCN 10927 [0,2,0,0,0,0|0,0,2]=4 258 B7R0.7 CCOC(=O)CNC 10917 [0,2,0,0,0,0|0,0,2]=4 259 B7R0.7 CCOC(=O)CNN 2459 [0,2,0,0,0,0|1,0,1]=4 260 B7R0.7 CCOC(=O)N=C=O 35995 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.7 CCOC(=O)N=C=S 11182 [0,2,0,0,0,0|1,0,1]=4 262 B7R0.7 CCOC(=O)\C=C\I 11670 [0,2,0,0,0,0|0,0,0]=2 263 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,2,0,0,0,0|0,0,2]=4 264 B7R0.10 C=C(CBr)C(=O)OC 17371 [0,2,0,0,0,0|0,0,0]=2 265 B7R0.10 C=C(CCl)C(=O)OC 17372 [0,2,0,0,0,0|0,0,0]=2 266 B7R0.10 C=C(CO)C(=O)OC 17373 [0,2,0,0,0,0|0,0,0]=2 267 B7R0.10 CCC(Br)C(=O)OC 20191 [0,2,0,0,0,0|0,0,2]=4 268 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,2,0,0,0,0|0,0,2]=4 269 B7R0.10 COC(=O)C(Cl)CCl 24797 [0,2,0,0,0,0|0,0,2]=4 270 B7R0.10 COC(=O)C(N)CO 10908 [0,2,0,0,0,0|0,0,2]=4 271 B7R0.10 COC(=O)C(O)OC 17980 [0,2,0,0,0,0|0,0,2]=4 272 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,2,0,0,0,0|0,0,2]=4 273 B7R0.10 COC(=O)[C@@H](N)CS 10881 [0,2,0,0,0,0|0,0,2]=4 274 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,2,0,0,0,0|0,0,2]=4 275 B7R0.10 CON(C)C(=O)CCl 18657 [0,2,0,0,0,0|1,0,1]=4 276 B7R0.12 C=CC[SiH](OC)OC 35690 [0,2,0,0,0,0|0,1,1]=4 277 B7R0.14 COC(=O)C(C)(C)F 28958 [0,2,0,0,0,0|0,0,2]=4 278 B7R0.14 COC(=O)C(C)(C)N 16472 [0,2,0,0,0,0|0,0,2]=4 279 B7R0.14 COC(=O)C(C)(C)O 18589 [0,2,0,0,0,0|0,0,2]=4 280 B7R0.14 COC(=O)C(F)(F)F 12490 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,2,0,0,0,0|1,0,1]=4 282 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,2,0,0,0,0|2,0,0]=4 283 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|0,0,2]=4 284 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|0,0,1]=3 285 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|1,0,1]=4 286 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|1,0,1]=4 287 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|0,0,2]=4 288 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|1,0,1]=4 289 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|1,0,1]=4 290 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|0,0,1]=3 291 B5R1.1 C1=CNC=C1 16729 [1,0,0,1,0,0|1,0,1]=4 292 B5R1.1 C1=CNN=C1 21409 [1,0,0,1,0,0|2,0,0]=4 293 B5R1.1 C1=COC=N1 8626 [1,0,0,1,0,0|1,0,1]=4 294 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|0,0,1]=3 295 B5R1.1 C1=CON=C1 8623 [1,0,0,1,0,0|1,0,0]=3 296 B5R1.1 C1=CSC=C1 26881 [1,0,0,1,0,0|0,1,1]=4 297 B5R1.1 C1=CSN=C1 24709 [1,0,0,1,0,0|1,1,0]=4 298 B5R1.1 C1=C[CH-]C=C1 16015 [1,0,0,1,0,0|1,0,1]=4 299 B5R1.1 C1=C[CH-]C=C1 29400 [1,0,0,1,0,0|1,0,1]=4 300 B5R1.1 C1=C[CH-]C=C1 35636 [1,0,0,1,0,0|1,0,1]=4 301 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|1,0,1]=4 302 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|1,0,1]=4 303 B7R1.1 CCC1=CC=CS1 5536 [0,1,0,1,0,0|1,1,0]=4 304 B7R1.1 CCC1=NC=CN1 15972 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.1 CNC1=CC=NN1 7850 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.1 CNC1=NC=CS1 23919 [0,1,0,1,0,0|1,1,0]=4 307 B7R1.1 COC1=CC=CO1 19998 [0,1,0,1,0,0|0,0,1]=3 308 B7R1.1 COC1=CC=CS1 12545 [0,1,0,1,0,0|0,1,0]=3 309 B7R1.1 COC1=CSC=C1 8863 [0,1,0,1,0,0|0,1,0]=3 310 B7R1.1 CSC1=CNC=N1 14136 [0,1,0,1,0,0|1,1,0]=4 311 B7R1.1 CSC1=NC=CO1 24606 [0,1,0,1,0,0|0,1,1]=4 312 B7R1.1 N#CC1=CC=CO1 6961 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.1 NCC1=CC=CO1 6967 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.1 O=CC1=CC=CN1 28928 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.1 O=CC1=CC=CN1 9140 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.1 O=CC1=CC=CO1 24739 [0,1,0,1,0,0|0,0,1]=3 317 B7R1.1 O=CC1=CC=CS1 5153 [0,1,0,1,0,0|0,1,1]=4 318 B7R1.1 O=CC1=CNC=C1 18051 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.1 O=CC1=COC=C1 6948 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.1 O=CC1=CSC=C1 5176 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.1 O=CC1=NC=CO1 17600 [0,1,0,1,0,0|1,0,1]=4 322 B7R1.1 O=CC1=NNC=C1 14337 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.1 O=CC1=NOC=C1 14352 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.1 OCC1=CC=CO1 19996 [0,1,0,1,0,0|0,0,2]=4 325 B7R1.1 OCC1=CC=NO1 24993 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.1 SCC1=CC=CO1 10566 [0,1,0,1,0,0|0,1,1]=4 327 B7R1.2 BrC1=CC=C(Br)O1 20252 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.2 BrC1=COC(Br)=C1 15732 [0,1,0,1,0,0|1,0,1]=4 329 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.2 CC1=CC(Br)=NO1 22265 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.2 CC1=CC(C)=NO1 8641 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.2 CC1=CC(N)=NO1 8646 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.2 CC1=CC(O)=NO1 8647 [0,1,0,1,0,0|2,0,0]=4 334 B7R1.2 CC1=CC=C(Br)O1 36047 [0,1,0,1,0,0|1,0,0]=3 335 B7R1.2 CC1=CC=C(Br)S1 5193 [0,1,0,1,0,0|1,1,0]=4 336 B7R1.2 CC1=CC=C(C)S1 5194 [0,1,0,1,0,0|1,1,0]=4 337 B7R1.2 CC1=CC=C(Cl)S1 5197 [0,1,0,1,0,0|1,1,0]=4 338 B7R1.2 CC1=CC=C(I)S1 7417 [0,1,0,1,0,0|1,1,0]=4 339 B7R1.2 CC1=CC=C(O)O1 22254 [0,1,0,1,0,0|0,0,1]=3 340 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,1,0,0|0,0,1]=3 341 B7R1.2 CC1=COC(O)=C1 22255 [0,1,0,1,0,0|0,0,2]=4 342 B7R1.2 CC1=NN(C)C=C1 9119 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.2 CC1=NOC(=O)N1 22560 [0,1,0,1,0,0|1,0,1]=4 344 B7R1.2 CC1=NOC(Br)=C1 22269 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|0,0,2]=4 346 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|0,0,2]=4 347 B7R1.2 CN1C=CC(Br)=N1 36082 [0,1,0,1,0,0|2,0,0]=4 348 B7R1.2 CN1C=CC(I)=N1 27823 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.2 CN1C=CC(N)=N1 9118 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|0,0,2]=4 351 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|0,0,2]=4 352 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|0,0,2]=4 353 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|0,0,2]=4 354 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|0,0,2]=4 355 B7R1.2 O=C1C=C(O)CO1 21770 [0,1,0,1,0,0|0,0,0]=2 356 B7R1.2 O=C1C=CC(=O)O1 16845 [0,1,0,1,0,0|0,0,1]=3 357 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|1,0,0]=3 358 B7R1.2 O=C1C=CC(O)O1 25366 [0,1,0,1,0,0|0,0,0]=2 359 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|0,0,2]=4 360 B7R1.2 O=C1CCC(=O)N1 13765 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.2 O=C1CCC(=O)O1 21337 [0,1,0,1,0,0|2,0,0]=4 362 B7R1.2 O=C1CSC(=O)N1 17487 [0,1,0,1,0,0|1,1,0]=4 363 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|0,0,2]=4 364 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|0,0,2]=4 365 B7R1.2 OC1=CC=C(O)O1 22253 [0,1,0,1,0,0|0,0,2]=4 366 B7R1.3 O=C1C=CC=NN1 9528 [0,1,0,1,0,0|1,0,1]=4 367 B7R1.3 O=C1CCCCO1 20208 [0,1,0,1,0,0|0,0,2]=4 368 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|0,0,2]=4 369 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|0,0,2]=4 370 B7R1.3 O=C1CNCCO1 27815 [0,1,0,1,0,0|0,0,2]=4 371 B7R1.3 O=C1COCCN1 25157 [0,1,0,1,0,0|1,0,1]=4 372 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|0,0,2]=4 373 B7R1.4 CC1=C(Br)SC=C1 5191 [0,1,0,1,0,0|2,0,0]=4 374 B7R1.4 CC1=C(C)SC=C1 7751 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.4 CC1=C(Cl)SC=C1 5164 [0,1,0,1,0,0|2,0,0]=4 376 B7R1.4 CC1=C(N)ON=C1 19884 [0,1,0,1,0,0|2,0,0]=4 377 B7R1.4 CC1=C(S)C=CO1 7060 [0,1,0,1,0,0|1,0,1]=4 378 B7R1.4 CC1=C(S)C=CO1 9968 [0,1,0,1,0,0|1,0,1]=4 379 B7R1.4 CC1=CC=NN1C 9121 [0,1,0,1,0,0|2,0,0]=4 380 B7R1.4 CC1=COC=C1C 15014 [0,1,0,1,0,0|2,0,0]=4 381 B7R1.4 CC1=CSC=C1Br 21832 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.4 CC1=NC=CN1C 15975 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.4 CN1C=CN=C1Br 7594 [0,1,0,1,0,0|2,0,0]=4 384 B7R1.4 CN1C=CN=C1Cl 7596 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.4 CN1C=CN=C1I 16310 [0,1,0,1,0,0|2,0,0]=4 386 B7R1.4 CN1C=CN=C1N 23735 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.4 CN1C=NC=C1Br 8951 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.4 CN1C=NC=C1Cl 7612 [0,1,0,1,0,0|2,0,0]=4 389 B7R1.4 CN1C=NC=C1I 8949 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.4 CN1N=CC=C1Br 23726 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.4 CN1N=CC=C1N 9123 [0,1,0,1,0,0|2,0,0]=4 392 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|0,0,2]=4 393 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|0,0,2]=4 394 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,1,0,0|1,0,1]=4 395 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|0,0,2]=4 396 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|0,0,2]=4 397 B7R1.4 OC1=C(O)OC=C1 22257 [0,1,0,1,0,0|0,0,2]=4 398 B7R1.22 COC(=O)C1CC1 11835 [0,1,0,1,0,0|0,0,2]=4 399 B7R1.22 COC(=O)C1CO1 35239 [0,1,0,1,0,0|0,0,2]=4 400 B7R1.22 COC(=O)[C@H]1CO1 36331 [0,1,0,1,0,0|0,0,2]=4