0 B5R0.3 C#CC(=O)OC 13736 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C=CC(=O)CBr 13741 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.3 C=CC(=O)CO 32353 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.3 C=C[C@H](O)CO 19971 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.3 CCC(N)CO 14779 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 CCP(Cl)CC 6480 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.3 CC[C@@H](O)CO 14093 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.3 CC[C@H](C)CN 16256 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 CC[C@H](O)CO 14096 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.3 COC(=O)CN 10899 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.3 COC(=O)CS 10788 [0,0,0,0,0,0|2,1,0]=3 11 B5R0.3 COC(=O)NN 17404 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.3 CO[C@@H](C)CO 26646 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.3 NC(CO)CO 11931 [0,0,0,0,0,0|1,0,1]=2 14 B5R0.3 NC[C@@H](O)CO 5711 [0,0,0,0,0,0|1,0,2]=3 15 B5R0.3 NC[C@H](O)CCl 34211 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.3 NC[C@H](O)CO 5712 [0,0,0,0,0,0|1,0,2]=3 17 B5R0.3 NNC(=O)NN 44870 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.3 O=C(CO)CO 4053 [0,0,0,0,0,0|0,0,0]=0 19 B5R0.3 O=CC(O)CO 13962 [0,0,0,0,0,0|0,0,4]=4 20 B5R0.3 O=C[C@@H](O)CO 6339 [0,0,0,0,0,0|0,0,4]=4 21 B5R0.3 O=C[C@@H](O)CO 6340 [0,0,0,0,0,0|0,0,4]=4 22 B5R0.3 O=C[C@H](O)CO 6338 [0,0,0,0,0,0|0,0,4]=4 23 B5R0.3 OC(CCl)CCl 5871 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.3 OCC(O)CCl 21311 [0,0,0,0,0,0|1,0,2]=3 25 B5R0.3 OCC(O)CO 16092 [0,0,0,0,0,0|0,0,2]=2 26 B5R0.3 OC[C@@H](O)CCl 5741 [0,0,0,0,0,0|1,0,2]=3 27 B5R0.3 OC[C@H](O)CCl 5740 [0,0,0,0,0,0|1,0,2]=3 28 B4R0.1 C#CC(=O)O 23201 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 C#CC(C)=O 2024 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|3,0,0]=4 49 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|1,0,1]=3 50 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|1,0,1]=3 52 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|1,0,2]=4 53 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|1,0,2]=4 56 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|0,0,2]=3 57 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|1,0,1]=3 58 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,1]=4 59 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|1,0,1]=3 60 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|1,0,2]=4 61 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|1,0,2]=4 62 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|1,0,2]=4 63 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|0,0,2]=3 64 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|2,0,0]=3 65 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.1 N=C(N)CCl 20222 [1,0,0,0,0,0|3,0,0]=4 67 B4R0.1 NC(=O)CBr 31995 [1,0,0,0,0,0|2,0,0]=3 68 B4R0.1 NC(=O)CI 12542 [1,0,0,0,0,0|2,0,0]=3 69 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|1,0,0]=2 70 B4R0.1 NCC(=O)[O-] 26210 [1,0,0,0,0,0|1,0,1]=3 71 B4R0.1 NCC(=O)[O-] 9921 [1,0,0,0,0,0|1,0,1]=3 72 B4R0.1 NCC(N)=O 13019 [1,0,0,0,0,0|2,0,0]=3 73 B4R0.1 NNC(N)=O 15701 [1,0,0,0,0,0|3,0,0]=4 74 B4R0.1 O=C(Cl)CBr 24880 [1,0,0,0,0,0|2,0,0]=3 75 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|1,0,0]=2 76 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|0,0,2]=3 77 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|2,0,1]=4 78 B4R0.1 ON=C(Br)Br 18640 [1,0,0,0,0,0|3,0,0]=4 79 B4R0.2 C#CCCO 13071 [1,0,0,0,0,0|1,0,2]=4 80 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|1,0,2]=4 81 B4R0.2 CC#CCO 13061 [1,0,0,0,0,0|1,0,2]=4 82 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|2,0,1]=4 83 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|2,0,1]=4 84 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|3,0,0]=4 85 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|3,0,0]=4 86 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|3,0,0]=4 87 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|3,0,0]=4 88 B4R0.2 COCCO 35138 [1,0,0,0,0,0|2,0,1]=4 89 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|2,0,1]=4 90 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|2,0,1]=4 91 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|1,0,1]=3 92 B4R0.2 ICCCI 3858 [1,0,0,0,0,0|2,0,1]=4 93 B4R0.2 N#CCCO 22156 [1,0,0,0,0,0|1,0,2]=4 94 B4R0.2 NCCCBr 18801 [1,0,0,0,0,0|2,0,1]=4 95 B4R0.2 NCCCN 10839 [1,0,0,0,0,0|2,0,1]=4 96 B4R0.2 NNCCO 45109 [1,0,0,0,0,0|2,0,1]=4 97 B6R0.1 C#CC(=O)OCC 4070 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.1 C=CC(=O)OCC 24719 [0,1,0,0,0,0|2,0,1]=4 99 B6R0.1 CCC(C)CCO 35939 [0,1,0,0,0,0|2,0,1]=4 100 B6R0.1 CCOC(=N)CCl 44863 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.1 CCOC(=O)C#N 26282 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|1,0,2]=4 103 B6R0.1 CCOC(=O)CF 23757 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.1 CCOC(=O)CN 10926 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.1 CCOC(=O)NO 12451 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.1 CNCC(=O)OC 10901 [0,1,0,0,0,0|3,0,0]=4 107 B6R0.1 COC(=O)CCBr 19970 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.1 COC(=O)CCN 10900 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.1 C[C@H](CO)CCO 30370 [0,1,0,0,0,0|1,0,1]=3 110 B6R0.1 N#CCC(=O)NN 45189 [0,1,0,0,0,0|3,0,0]=4 111 B6R0.1 O=C(CBr)CCBr 35308 [0,1,0,0,0,0|2,0,0]=3 112 B6R0.1 OCC[C@@H](O)CO 29018 [0,1,0,0,0,0|0,0,2]=3 113 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,1,0,0,0,0|3,0,0]=4 114 B6R0.3 CC(C)C(=O)CBr 35792 [0,1,0,0,0,0|2,0,0]=3 115 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|2,0,1]=4 117 B6R0.3 CCC(=O)C(=O)O 24837 [0,1,0,0,0,0|1,0,1]=3 118 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,1,0,0,0,0|1,0,2]=4 119 B6R0.3 CN(C)C(=O)CBr 35884 [0,1,0,0,0,0|3,0,0]=4 120 B6R0.3 CN(C)C(=O)CCl 35615 [0,1,0,0,0,0|3,0,0]=4 121 B6R0.3 CN(C)C(=O)CN 22320 [0,1,0,0,0,0|3,0,0]=4 122 B6R0.3 COC(=O)C(C)N 10905 [0,1,0,0,0,0|3,0,0]=4 123 B6R0.3 COC(=O)C(F)F 29091 [0,1,0,0,0,0|3,0,0]=4 124 B6R0.3 COC(=O)[C@@H](C)N 10885 [0,1,0,0,0,0|3,0,0]=4 125 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,1,0,0,0,0|2,0,0]=3 126 B6R0.3 COC(=O)[C@H](C)Cl 6064 [0,1,0,0,0,0|3,0,0]=4 127 B6R0.3 COC(=O)[C@H](C)N 10884 [0,1,0,0,0,0|3,0,0]=4 128 B6R0.3 COC(=O)[C@H](C)O 12893 [0,1,0,0,0,0|2,0,0]=3 129 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,0,0,0,0|1,0,2]=4 130 B6R0.3 NC(CO)C(=O)O 11003 [0,1,0,0,0,0|1,0,2]=4 131 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,0,0,0,0|1,0,2]=4 132 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,0,0,0,0|1,0,2]=4 133 B6R0.8 CC(C)(CO)CO 22258 [0,1,0,0,0,0|1,0,1]=3 134 B6R1.2 BrC1CCOC1 26260 [0,0,0,1,0,0|2,0,1]=4 135 B6R1.2 NC1CCOC1 20203 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.2 NC1CCOC1 24733 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,1,0,0|2,0,1]=4 138 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.2 O=C1C=CON1 27643 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.2 O=C1CC=NN1 23623 [0,0,0,1,0,0|3,0,0]=4 144 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|2,0,0]=3 145 B6R1.2 O=C1CCCN1 19110 [0,0,0,1,0,0|3,0,0]=4 146 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|2,0,0]=3 147 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|1,0,0]=2 148 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|1,1,0]=3 149 B6R1.2 O=C1CNCN1 23395 [0,0,0,1,0,0|3,0,0]=4 150 B6R1.2 O=S1CCCC1 12544 [0,0,0,1,0,0|3,0,0]=4 151 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,1,0,0|1,0,2]=4 152 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,1,0,0|1,0,2]=4 153 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,1,0,0|1,0,2]=4 154 B6R1.6 NCC1COC1 23208 [0,0,0,1,0,0|2,0,1]=4 155 B6R1.6 OCC1CCC1 23465 [0,0,0,1,0,0|2,0,1]=4 156 B6R1.6 OCC1CNC1 19094 [0,0,0,1,0,0|2,0,1]=4 157 B6R1.6 OCC1COC1 29376 [0,0,0,1,0,0|1,0,1]=3 158 B6R1.7 NC1(CO)CC1 24736 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.7 NC1(CO)CC1 25828 [0,0,0,1,0,0|2,0,1]=4 160 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|1,0,1]=4 161 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 162 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 163 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 164 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,1]=4 165 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,1]=4 166 B3R0.1 CCNC 10275 [2,0,0,0,0,0|2,0,0]=4 167 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|2,0,0]=4 168 B3R0.1 COCBr 23167 [2,0,0,0,0,0|2,0,0]=4 169 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 170 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 171 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,0]=3 172 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 173 B3R0.1 SCCS 12844 [2,0,0,0,0,0|0,2,0]=4 174 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,1]=4 175 B3R0.2 CB(O)O 6018 [2,0,0,0,0,0|1,0,1]=4 176 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,0]=3 177 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|0,0,0]=2 178 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|0,0,1]=3 179 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|0,0,1]=3 180 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|0,0,1]=3 181 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|0,0,1]=3 182 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,1]=4 183 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,1]=4 184 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|0,1,0]=3 185 B3R0.2 CC([O-])=S 25455 [2,0,0,0,0,0|0,1,1]=4 186 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|2,0,0]=4 187 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|2,0,0]=4 188 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|1,0,1]=4 189 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,0]=3 190 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,0]=3 191 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|2,0,0]=4 192 B3R0.2 O=C([O-])O 23592 [2,0,0,0,0,0|0,0,1]=3 193 B3R0.2 O=C([O-])[O-] 19981 [2,0,0,0,0,0|0,0,2]=4 194 B3R0.2 O=C([O-])[O-] 26167 [2,0,0,0,0,0|0,0,2]=4 195 B3R0.2 OB(O)O 10918 [2,0,0,0,0,0|1,0,1]=4 196 B5R0.1 CC#CC(=O)O 16226 [1,1,0,0,0,0|1,0,1]=4 197 B5R0.1 CC(=O)NCO 11062 [1,1,0,0,0,0|0,0,0]=2 198 B5R0.1 CC(=O)\C=N\O 13359 [1,1,0,0,0,0|0,0,1]=3 199 B5R0.1 CC(=O)\C=N\O 31878 [1,1,0,0,0,0|0,0,1]=3 200 B5R0.1 CC(C)=CCBr 35170 [1,1,0,0,0,0|2,0,0]=4 201 B5R0.1 CC(N)CCO 29198 [1,1,0,0,0,0|1,0,1]=4 202 B5R0.1 CCCC(=O)Cl 13241 [1,1,0,0,0,0|2,0,0]=4 203 B5R0.1 CCOC(C)=N 2020 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.1 CCSC(C)=S 12459 [1,1,0,0,0,0|1,1,0]=4 205 B5R0.1 CNCC(=O)O 10995 [1,1,0,0,0,0|1,0,0]=3 206 B5R0.1 COCC(C)O 1904 [1,1,0,0,0,0|0,0,2]=4 207 B5R0.1 COC[C@@H](C)O 6714 [1,1,0,0,0,0|0,0,2]=4 208 B5R0.1 COC[C@H](C)O 6715 [1,1,0,0,0,0|0,0,2]=4 209 B5R0.1 C[C@@H](O)CCO 6724 [1,1,0,0,0,0|0,0,2]=4 210 B5R0.1 C[C@H](O)CCO 6722 [1,1,0,0,0,0|0,0,2]=4 211 B5R0.1 N#CCC(=O)O 20139 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.1 NCCC(=O)O 10996 [1,1,0,0,0,0|1,0,0]=3 213 B5R0.1 NCCC(N)=O 18936 [1,1,0,0,0,0|2,0,0]=4 214 B5R0.1 O=C(Cl)CCBr 31904 [1,1,0,0,0,0|2,0,0]=4 215 B5R0.1 O=C(Cl)CCCl 13691 [1,1,0,0,0,0|2,0,0]=4 216 B5R0.1 O=C(O)CCCl 13689 [1,1,0,0,0,0|1,0,0]=3 217 B5R0.1 O=C(O)CCO 12598 [1,1,0,0,0,0|0,0,0]=2 218 B5R0.1 O=C(O)CCS 36422 [1,1,0,0,0,0|0,1,0]=3 219 B5R0.1 O=C(O)\C=C\Cl 35750 [1,1,0,0,0,0|1,0,1]=4 220 B5R0.1 O=C(O)\C=C\I 11671 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.1 O=[N+]([O-])CCO 14208 [1,1,0,0,0,0|1,0,1]=4 222 B5R0.4 CC(C)(N)CO 2208 [1,1,0,0,0,0|1,0,1]=4 223 B5R0.4 CC(F)(F)CO 35038 [1,1,0,0,0,0|1,0,1]=4 224 B5R0.4 NCP(=O)(O)O 44877 [1,1,0,0,0,0|2,0,0]=4 225 B5R0.4 O=S(=O)([O-])CO 12961 [1,1,0,0,0,0|1,0,1]=4 226 B5R0.5 C=C(C)B(O)O 29476 [1,1,0,0,0,0|2,0,0]=4 227 B5R0.5 CC(=O)C(=O)O 18177 [1,1,0,0,0,0|0,0,1]=3 228 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|1,0,0]=3 229 B5R0.5 CC(Br)C(=O)Cl 35707 [1,1,0,0,0,0|2,0,0]=4 230 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|2,0,0]=4 231 B5R0.5 CC(C)C(C)O 32297 [1,1,0,0,0,0|1,0,1]=4 232 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|2,0,0]=4 233 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,0]=3 234 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,0]=3 235 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,0]=3 236 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|0,0,0]=2 237 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|0,0,1]=3 238 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,0]=3 239 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,0]=3 240 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,0]=3 241 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,1,0,0,0,0|2,0,0]=4 242 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|0,0,0]=2 243 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,0]=3 244 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,0]=3 245 B5R0.5 C[C@H](N)C(N)=O 5715 [1,1,0,0,0,0|2,0,0]=4 246 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|0,0,0]=2 247 B5R0.5 O=C(O)C(=O)O 17416 [1,1,0,0,0,0|0,0,1]=3 248 B5R0.5 O=C(O)C(=O)O 22393 [1,1,0,0,0,0|0,0,1]=3 249 B5R0.5 O=C(O)C(F)F 12637 [1,1,0,0,0,0|1,0,0]=3 250 B5R0.5 O=C([O-])C(Cl)Cl 27176 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,1,0,0,0,0|2,0,0]=4 252 B5R0.2 BrC\C=C\CBr 9987 [1,1,0,0,0,0|2,0,0]=4 253 B5R0.2 C#CCCCO 2025 [1,1,0,0,0,0|1,0,1]=4 254 B5R0.2 CNCCCO 30456 [1,1,0,0,0,0|1,0,1]=4 255 B5R0.2 COCCCBr 11240 [1,1,0,0,0,0|1,0,1]=4 256 B5R0.2 COCCCCl 18632 [1,1,0,0,0,0|1,0,1]=4 257 B5R0.2 COCCCN 16804 [1,1,0,0,0,0|1,0,1]=4 258 B5R0.2 COCCCO 1936 [1,1,0,0,0,0|0,0,1]=3 259 B5R0.2 ClC\C=C\CCl 18743 [1,1,0,0,0,0|2,0,0]=4 260 B5R0.2 ClC\C=C\CCl 29077 [1,1,0,0,0,0|2,0,0]=4 261 B5R0.2 NC\C=C\CCl 25442 [1,1,0,0,0,0|2,0,0]=4 262 B5R0.2 OCCCCCl 17292 [1,1,0,0,0,0|1,0,1]=4 263 B5R0.2 OCCCCCl 23235 [1,1,0,0,0,0|1,0,1]=4 264 B5R0.2 OC\C=C\CCl 29079 [1,1,0,0,0,0|1,0,0]=3 265 B5R0.2 OC\C=C\CO 13982 [1,1,0,0,0,0|0,0,0]=2 266 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|0,0,1]=3 267 B7R0.2 CC(C)NC(=O)CBr 17628 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|1,0,1]=4 269 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,2,0,0,0,0|1,0,1]=4 273 B7R0.3 CC(CO)CCCO 25460 [0,2,0,0,0,0|1,0,1]=4 274 B7R0.5 CCOC(=O)C(C)F 13697 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.5 CCOC(=O)C(C)N 10928 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.5 CCOC(=O)C(F)F 29087 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.7 CCOC(=O)CCBr 25427 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.7 CCOC(=O)CCN 10927 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.7 CCOC(=O)CNC 10917 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.7 CCOC(=O)CNN 2459 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.7 COCC(N)COC 23938 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.7 O=C(CCCl)CCCl 2482 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.7 O=CCC(=O)CC=O 24228 [0,2,0,0,0,0|0,0,2]=4 287 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.10 C=C(CO)C(=O)OC 17373 [0,2,0,0,0,0|1,0,1]=4 289 B7R0.10 COC(=O)C(N)CO 10908 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.10 COC(=O)C(O)OC 17980 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,2,0,0,0,0|2,0,0]=4 292 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.10 CON(C)C(=O)CCl 18657 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.10 OC[C@@H](O)[C@H](O)CO 6771 [0,2,0,0,0,0|0,0,2]=4 295 B7R0.10 OC\C(Br)=C(/Br)CO 22015 [0,2,0,0,0,0|1,0,0]=3 296 B7R0.14 CCC(=O)C(F)(F)F 27311 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.14 COC(=O)C(C)(C)O 18589 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.14 O=C(CBr)C(F)(F)F 12663 [0,2,0,0,0,0|2,0,0]=4 299 B7R0.14 O=C(CCl)C(F)(F)F 44699 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,2,0,0,0,0|1,0,1]=4 301 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,2,0,0,0,0|1,0,1]=4 302 B7R0.18 NC(CO)(CO)CO 26425 [0,2,0,0,0,0|0,0,2]=4 303 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,0,1]=4 304 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,0,1]=4 305 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,0,1]=4 306 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|1,0,0]=3 307 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|1,0,0]=3 308 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|0,0,0]=2 309 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|0,1,0]=3 310 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|0,0,2]=4 311 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|1,0,1]=4 312 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|0,0,2]=4 313 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|0,0,2]=4 314 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|0,0,2]=4 315 B5R1.5 CC1(C)CO1 12772 [1,0,0,1,0,0|1,0,1]=4 316 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|1,0,1]=4 317 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|1,0,1]=4 318 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|1,0,1]=4 319 B7R1.1 OCC1=COC=C1 6951 [0,1,0,1,0,0|1,0,1]=4 320 B7R1.1 OCC1=NOC=C1 24952 [0,1,0,1,0,0|1,0,1]=4 321 B7R1.1 OCC1CCOC1 20510 [0,1,0,1,0,0|1,0,1]=4 322 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|1,0,1]=4 325 B7R1.2 O=C1C=CC(O)O1 25366 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.3 O=C1CCCCN1 16892 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.3 O=C1CCCCO1 20208 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.3 O=C1CCCNC1 24362 [0,1,0,1,0,0|2,0,0]=4 334 B7R1.3 O=C1CCCNC1 26624 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.3 O=C1CCNCC1 6789 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.3 O=C1CCNCC1 7756 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.3 O=C1CCOCC1 9557 [0,1,0,1,0,0|1,0,0]=3 340 B7R1.3 O=C1CCSCC1 18603 [0,1,0,1,0,0|1,1,0]=4 341 B7R1.3 O=C1CNCCN1 23093 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.3 O=C1CNCCN1 8557 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.3 O=C1CNCCO1 27815 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.3 O=C1COCCN1 25157 [0,1,0,1,0,0|1,0,0]=3 345 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|2,0,0]=4 347 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.4 NC1CCSC1=O 26584 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,1,0,0|1,0,0]=3 355 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,1,0,0|0,0,2]=4 357 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,1,0,0|1,0,0]=3 358 B7R1.22 COC(=O)C1CO1 35239 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.22 COC(=O)[C@H]1CO1 36331 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.22 O=C(CBr)C1CC1 21100 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.25 CC1(CO)COC1 14170 [0,1,0,1,0,0|1,0,1]=4 362 B7R1.29 OCC1(CO)CC1 15258 [0,1,0,1,0,0|1,0,1]=4