0 B5R0.1 C=CCB(O)O 24067 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CC#CC(=O)O 16226 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC(=O)NCO 11062 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(=O)\C=N\O 13359 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 CC(=O)\C=N\O 31878 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.1 CC(C)=CC=O 3075 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 CC(C)=CCBr 35170 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CCCC(=O)Cl 13241 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 CCOC(=S)[S-] 36079 [0,0,0,0,0,0|1,1,2]=4 9 B5R0.1 CCOC(C)=N 2020 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.1 CCSC(C)=S 12459 [0,0,0,0,0,0|0,2,2]=4 11 B5R0.1 CN(C)CC=O 26115 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 CNCC(=O)O 10995 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 N#CCC(=O)O 20139 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 NCCC(=O)O 10996 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.1 NCCC(N)=O 18936 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 O=C(Cl)CCBr 31904 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 O=C(Cl)CCCl 13691 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.1 O=C(O)CCCl 13689 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.1 O=C(O)CCO 12598 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 O=C(O)CCS 36422 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 O=C(O)\C=C\Cl 35750 [0,0,0,0,0,0|3,0,0]=3 22 B5R0.1 O=C(O)\C=C\I 11671 [0,0,0,0,0,0|3,0,0]=3 23 B4R0.1 C#CC(=O)O 23201 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 C#CC(C)=O 2024 [1,0,0,0,0,0|0,0,2]=3 25 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 C=C[N+](=O)[O-] 14436 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 NC(=O)CBr 31995 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 NC(=O)CI 12542 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 NCC(=O)[O-] 26210 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 NCC(=O)[O-] 9921 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.1 NCC(N)=O 13019 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.1 NNC(N)=O 15701 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 O=C(Cl)CBr 24880 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 C#COCC 12592 [1,0,0,0,0,0|0,0,3]=4 48 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|1,0,2]=4 51 B4R0.2 C=CC[Pd]Cl 16020 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|0,0,1]=2 53 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.2 N#CCC=O 18435 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.2 O=[Dy]O[Dy]=O 24590 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.1 C#CC(=O)OCC 4070 [0,1,0,0,0,0|0,0,3]=4 59 B6R0.1 C=CC(=O)OCC 24719 [0,1,0,0,0,0|0,0,3]=4 60 B6R0.1 CC#CC(=O)OC 12783 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.1 CCOC(=N)CCl 44863 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.1 CCOC(=O)C#N 26282 [0,1,0,0,0,0|0,0,3]=4 63 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|0,0,3]=4 64 B6R0.1 CCOC(=O)CF 23757 [0,1,0,0,0,0|0,0,2]=3 65 B6R0.1 CCOC(=O)CN 10926 [0,1,0,0,0,0|0,0,2]=3 66 B6R0.1 CCOC(=O)NO 12451 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.1 CNCC(=O)OC 10901 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.1 COC(=O)CCBr 19970 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.1 COC(=O)CCN 10900 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.1 COC(=O)NC=O 23790 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.1 COC(=O)\C=C\F 12658 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.1 COC(=O)\C=C\I 11669 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.1 O=C(CBr)CCBr 35308 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.2 CC(=O)NC(=N)N 3986 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.2 CC(C)=CC(=O)O 21295 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,1,0,0,0,0|1,0,2]=4 81 B6R0.2 O=C(O)CC(=O)O 35063 [0,1,0,0,0,0|3,0,0]=4 82 B6R0.3 C=CC(N)C(=O)O 21785 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.3 COC(=O)C(C)=O 35415 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.3 CON(C)C(C)=O 12775 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.4 C=CCCC(=O)O 20009 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.4 C=CCOC(=O)Cl 20427 [0,1,0,0,0,0|1,0,0]=2 91 B6R0.4 CC(=O)CCCCl 17207 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.4 CC(=O)NCCN 19141 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.4 CC(=O)OCCBr 19081 [0,1,0,0,0,0|0,0,2]=3 94 B6R0.4 CC\C=C\C(C)=O 32068 [0,1,0,0,0,0|1,0,1]=3 95 B6R0.4 CO\C=C\C(C)=O 28206 [0,1,0,0,0,0|1,0,1]=3 96 B6R0.5 C=CC[Si](C)(C)C 13670 [0,1,0,0,0,0|2,1,0]=4 97 B6R1.2 BrC1=CC=CO1 6929 [0,0,0,1,0,0|1,0,1]=3 98 B6R1.2 BrC1=CC=CS1 5313 [0,0,0,1,0,0|1,1,1]=4 99 B6R1.2 BrC1=CC=NO1 14443 [0,0,0,1,0,0|2,0,1]=4 100 B6R1.2 BrC1=NC=CN1 8987 [0,0,0,1,0,0|3,0,0]=4 101 B6R1.2 BrC1=NC=CS1 15748 [0,0,0,1,0,0|2,1,0]=4 102 B6R1.2 CC1=CC=CO1 11230 [0,0,0,1,0,0|1,0,0]=2 103 B6R1.2 CC1=CC=CS1 5204 [0,0,0,1,0,0|1,1,0]=3 104 B6R1.2 CC1=CC=NN1 10442 [0,0,0,1,0,0|3,0,0]=4 105 B6R1.2 CC1=CC=NO1 8634 [0,0,0,1,0,0|2,0,0]=3 106 B6R1.2 CC1=CC=NS1 45145 [0,0,0,1,0,0|2,1,0]=4 107 B6R1.2 CC1=CNC=C1 13921 [0,0,0,1,0,0|3,0,0]=4 108 B6R1.2 CC1=CNC=N1 7153 [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=COC=N1 23604 [0,0,0,1,0,0|3,0,0]=4 111 B6R1.2 CC1=CSC=C1 5565 [0,0,0,1,0,0|3,0,0]=4 112 B6R1.2 CC1=CSC=N1 23683 [0,0,0,1,0,0|3,0,0]=4 113 B6R1.2 CC1=NC=CN1 8049 [0,0,0,1,0,0|2,0,0]=3 114 B6R1.2 CC1=NC=CS1 15749 [0,0,0,1,0,0|1,1,0]=3 115 B6R1.2 CC1=NNC=C1 13253 [0,0,0,1,0,0|3,0,0]=4 116 B6R1.2 CC1=NNC=N1 23317 [0,0,0,1,0,0|3,0,0]=4 117 B6R1.2 CN1C=CC=C1 10822 [0,0,0,1,0,0|3,0,0]=4 118 B6R1.2 CN1C=CC=N1 20862 [0,0,0,1,0,0|3,0,0]=4 119 B6R1.2 ClC1=CC=CS1 7376 [0,0,0,1,0,0|1,1,1]=4 120 B6R1.2 ClC1=NC=CN1 7597 [0,0,0,1,0,0|3,0,0]=4 121 B6R1.2 ClC1=NC=CS1 15569 [0,0,0,1,0,0|2,1,0]=4 122 B6R1.2 FC1=NC=CN1 13605 [0,0,0,1,0,0|3,0,0]=4 123 B6R1.2 IC1=CC=CS1 5547 [0,0,0,1,0,0|1,1,1]=4 124 B6R1.2 IC1=NC=CN1 9423 [0,0,0,1,0,0|3,0,0]=4 125 B6R1.2 NC1=CC=CN1 13838 [0,0,0,1,0,0|2,0,1]=4 126 B6R1.2 NC1=CC=NO1 24641 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.2 NC1=NC=CN1 23659 [0,0,0,1,0,0|3,0,0]=4 128 B6R1.2 NC1=NC=CN1 8378 [0,0,0,1,0,0|3,0,0]=4 129 B6R1.2 NC1=NC=CS1 20596 [0,0,0,1,0,0|2,1,0]=4 130 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|1,0,1]=3 131 B6R1.2 O=C1C=CCN1 23871 [0,0,0,1,0,0|1,0,2]=4 132 B6R1.2 O=C1C=CNN1 23624 [0,0,0,1,0,0|2,0,1]=4 133 B6R1.2 O=C1C=CON1 27643 [0,0,0,1,0,0|2,0,1]=4 134 B6R1.2 O=C1C=CSN1 20292 [0,0,0,1,0,0|2,0,1]=4 135 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|1,0,0]=2 136 B6R1.2 O=C1CC=NN1 23623 [0,0,0,1,0,0|2,0,0]=3 137 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|1,0,2]=4 138 B6R1.2 O=C1CCCN1 19110 [0,0,0,1,0,0|1,0,2]=4 139 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.2 O=C1CNCN1 23395 [0,0,0,1,0,0|2,0,1]=4 143 B6R1.2 O=C1NC=CN1 18114 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.2 O=C1NCCO1 8624 [0,0,0,1,0,0|1,0,2]=4 145 B6R1.2 OC1CC=CC1 29044 [0,0,0,1,0,0|1,0,2]=4 146 B6R1.2 SC1=CC=CS1 7755 [0,0,0,1,0,0|0,2,1]=4 147 B6R1.2 SC1=NC=CO1 24604 [0,0,0,1,0,0|1,1,0]=3 148 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,1,0,0|2,0,1]=4 149 B6R1.11 CC(=O)C1CC1 16205 [0,0,0,1,0,0|1,0,2]=4 150 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,0]=2 151 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 152 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 153 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 154 B3R0.1 CCON 35706 [2,0,0,0,0,0|1,0,1]=4 155 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,1]=4 156 B3R0.1 CNOC 25934 [2,0,0,0,0,0|1,0,1]=4 157 B3R0.1 COCBr 23167 [2,0,0,0,0,0|1,0,1]=4 158 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 159 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,0]=3 160 B3R0.2 CB(O)O 6018 [2,0,0,0,0,0|1,0,1]=4 161 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,0]=3 162 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|0,0,0]=2 163 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|0,0,1]=3 164 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|0,0,1]=3 165 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|0,0,1]=3 166 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|0,0,1]=3 167 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|0,1,0]=3 168 B3R0.2 CC([O-])=S 25455 [2,0,0,0,0,0|0,1,1]=4 169 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|1,0,1]=4 170 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,1]=4 171 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,1]=4 172 B3R0.2 O=C([O-])O 23592 [2,0,0,0,0,0|1,0,0]=3 173 B3R0.2 O=C([O-])[O-] 19981 [2,0,0,0,0,0|1,0,1]=4 174 B3R0.2 O=C([O-])[O-] 26167 [2,0,0,0,0,0|1,0,1]=4 175 B5R0.3 C#CC(=O)OC 13736 [1,1,0,0,0,0|0,0,2]=4 176 B5R0.3 C=CC(=O)CBr 13741 [1,1,0,0,0,0|0,0,0]=2 177 B5R0.3 C=CC(=O)CO 32353 [1,1,0,0,0,0|0,0,0]=2 178 B5R0.3 C=C[C@H](O)CO 19971 [1,1,0,0,0,0|0,0,2]=4 179 B5R0.3 COC(=O)CN 10899 [1,1,0,0,0,0|0,0,1]=3 180 B5R0.3 COC(=O)CS 10788 [1,1,0,0,0,0|0,0,1]=3 181 B5R0.3 COC(=O)NN 17404 [1,1,0,0,0,0|1,0,1]=4 182 B5R0.3 O=C(CO)CO 4053 [1,1,0,0,0,0|1,0,1]=4 183 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|0,0,2]=4 184 B5R0.4 C=C[N+](C)(C)C 13126 [1,1,0,0,0,0|2,0,0]=4 185 B5R0.4 C=C[Si](C)(C)C 17258 [1,1,0,0,0,0|1,1,0]=4 186 B5R0.5 C=C(C)C(=C)C 36156 [1,1,0,0,0,0|1,0,0]=3 187 B5R0.5 C=C(C)C(=O)Cl 45061 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,1,0,0,0,0|1,0,0]=3 189 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,1,0,0,0,0|1,0,0]=3 190 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,1,0,0,0,0|1,0,0]=3 191 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,1,0,0,0,0|1,0,0]=3 192 B5R0.5 CC(=O)C(=O)O 18177 [1,1,0,0,0,0|1,0,0]=3 193 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|0,0,2]=4 194 B5R0.5 NC(=O)C(N)=O 17273 [1,1,0,0,0,0|2,0,0]=4 195 B5R0.5 O=C(O)C(=O)O 17416 [1,1,0,0,0,0|2,0,0]=4 196 B5R0.5 O=C(O)C(=O)O 22393 [1,1,0,0,0,0|2,0,0]=4 197 B5R0.2 C=COCCCl 17316 [1,1,0,0,0,0|0,0,1]=3 198 B7R0.2 C=CC(C)CC(=O)O 21406 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,2,0,0,0,0|1,0,1]=4 201 B7R0.2 COC(=O)C=C(C)C 35911 [0,2,0,0,0,0|1,0,1]=4 202 B7R0.2 COC(=O)CC(C)=O 24182 [0,2,0,0,0,0|1,0,1]=4 203 B7R0.2 COC(=O)CC(N)=S 16742 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.2 COC(=O)NC(N)=O 12458 [0,2,0,0,0,0|2,0,0]=4 205 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,2,0,0,0,0|1,0,1]=4 206 B7R0.3 C=CCOC(=O)OC 26330 [0,2,0,0,0,0|0,0,0]=2 207 B7R0.3 COC(=O)CCC=O 29717 [0,2,0,0,0,0|1,0,1]=4 208 B7R0.3 COC(=O)\C=C\CBr 26000 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.3 COC(=O)\C=C\CBr 26406 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.3 CO\C=C\C(=O)OC 26434 [0,2,0,0,0,0|1,0,1]=4 211 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.5 CCOC(=O)C(C)F 13697 [0,2,0,0,0,0|0,0,2]=4 214 B7R0.5 CCOC(=O)C(C)N 10928 [0,2,0,0,0,0|0,0,2]=4 215 B7R0.5 CCOC(=O)C(F)F 29087 [0,2,0,0,0,0|0,0,2]=4 216 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,2,0,0,0,0|0,0,2]=4 217 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,2,0,0,0,0|0,0,2]=4 218 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,2,0,0,0,0|0,0,2]=4 219 B7R0.7 CC#CC(=O)OCC 45161 [0,2,0,0,0,0|0,0,2]=4 220 B7R0.7 CCOC(=O)CCBr 25427 [0,2,0,0,0,0|0,0,2]=4 221 B7R0.7 CCOC(=O)CCN 10927 [0,2,0,0,0,0|0,0,2]=4 222 B7R0.7 CCOC(=O)CNC 10917 [0,2,0,0,0,0|0,0,2]=4 223 B7R0.7 CCOC(=O)CNN 2459 [0,2,0,0,0,0|0,0,2]=4 224 B7R0.7 CCOC(=O)\C=C\I 11670 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.7 O=CCC(=O)CC=O 24228 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,2,0,0,0,0|0,0,2]=4 227 B7R0.11 C=CCC(C)(C)C=O 22726 [0,2,0,0,0,0|1,0,1]=4 228 B7R0.4 C=CCNCC(=O)O 22903 [0,2,0,0,0,0|2,0,0]=4 229 B7R0.4 CC(=O)O\C=C\CBr 28187 [0,2,0,0,0,0|0,0,0]=2 230 B7R0.4 CCC\C=C\C(C)=O 18920 [0,2,0,0,0,0|1,0,1]=4 231 B7R0.4 C\C=C\C=C\C(=O)[O-] 26113 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.6 C=C(C)CCC(C)=O 25282 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.6 CC(=O)CCC(=O)O 11206 [0,2,0,0,0,0|1,0,1]=4 234 B7R0.6 CC(=O)CNC(C)=O 16497 [0,2,0,0,0,0|1,0,1]=4 235 B7R0.6 CC(=O)NCC(=O)O 8849 [0,2,0,0,0,0|1,0,1]=4 236 B7R0.6 CC(=O)NNC(C)=O 23969 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,2,0,0,0,0|0,0,1]=3 238 B7R0.6 O=C(Cl)\C=C\C(=O)Cl 1930 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,2,0,0,0,0|2,0,0]=4 240 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|0,0,2]=4 241 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|0,0,1]=3 242 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|1,0,1]=4 243 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|1,0,1]=4 244 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|0,0,2]=4 245 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|2,0,0]=4 246 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|2,0,0]=4 247 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|2,0,0]=4 248 B5R1.1 C1=CNC=C1 16729 [1,0,0,1,0,0|1,0,1]=4 249 B5R1.1 C1=CNC=N1 26201 [1,0,0,1,0,0|2,0,0]=4 250 B5R1.1 C1=COC=N1 8626 [1,0,0,1,0,0|1,0,0]=3 251 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|0,0,1]=3 252 B5R1.1 C1=CON=C1 8623 [1,0,0,1,0,0|1,0,1]=4 253 B5R1.1 C1=CSC=C1 26881 [1,0,0,1,0,0|0,1,1]=4 254 B5R1.1 C1=C[CH-]C=C1 16015 [1,0,0,1,0,0|1,0,1]=4 255 B5R1.1 C1=C[CH-]C=C1 29400 [1,0,0,1,0,0|1,0,1]=4 256 B5R1.1 C1=C[CH-]C=C1 35636 [1,0,0,1,0,0|1,0,1]=4 257 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|1,0,1]=4 258 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|1,0,1]=4 259 B7R1.1 BrCC1=CN=CO1 16901 [0,1,0,1,0,0|2,0,0]=4 260 B7R1.1 CCC1=CC=CS1 5536 [0,1,0,1,0,0|1,1,0]=4 261 B7R1.1 CCC1=NC=CN1 15972 [0,1,0,1,0,0|2,0,0]=4 262 B7R1.1 CNC1=NC=CS1 23919 [0,1,0,1,0,0|1,1,0]=4 263 B7R1.1 COC1=CC=CO1 19998 [0,1,0,1,0,0|1,0,0]=3 264 B7R1.1 COC1=CC=CS1 12545 [0,1,0,1,0,0|1,1,0]=4 265 B7R1.1 CSC1=NC=CO1 24606 [0,1,0,1,0,0|1,0,0]=3 266 B7R1.1 ClCC1=NC=CO1 17601 [0,1,0,1,0,0|1,0,0]=3 267 B7R1.1 N#CC1=CC=CO1 6961 [0,1,0,1,0,0|1,0,1]=4 268 B7R1.1 NCC1=CC=CO1 6967 [0,1,0,1,0,0|1,0,0]=3 269 B7R1.1 NCC1=CC=CS1 22278 [0,1,0,1,0,0|1,1,0]=4 270 B7R1.1 NCC1=CC=CS1 5606 [0,1,0,1,0,0|1,1,0]=4 271 B7R1.1 NCC1=NC=CN1 15933 [0,1,0,1,0,0|2,0,0]=4 272 B7R1.1 NCC1=NC=CN1 16027 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.1 NCC1=NC=CN1 16028 [0,1,0,1,0,0|2,0,0]=4 274 B7R1.1 NCC1=NC=CO1 15935 [0,1,0,1,0,0|1,0,0]=3 275 B7R1.1 NCC1=NN=CO1 27736 [0,1,0,1,0,0|2,0,0]=4 276 B7R1.1 NCc1nccs1 15843 [0,1,0,1,0,0|1,1,0]=4 277 B7R1.1 O=CC1=CC=CN1 28928 [0,1,0,1,0,0|1,0,1]=4 278 B7R1.1 O=CC1=CC=CN1 9140 [0,1,0,1,0,0|1,0,1]=4 279 B7R1.1 O=CC1=CC=CO1 24739 [0,1,0,1,0,0|0,0,1]=3 280 B7R1.1 O=CC1=CC=CS1 5153 [0,1,0,1,0,0|0,1,1]=4 281 B7R1.1 O=CC1=NC=CN1 8045 [0,1,0,1,0,0|2,0,0]=4 282 B7R1.1 O=CC1=NC=CO1 17600 [0,1,0,1,0,0|1,0,0]=3 283 B7R1.1 O=CC1=NC=CS1 9929 [0,1,0,1,0,0|1,1,0]=4 284 B7R1.1 OCC1=CC=CO1 19996 [0,1,0,1,0,0|1,0,0]=3 285 B7R1.1 OCC1=CC=CS1 5603 [0,1,0,1,0,0|1,1,0]=4 286 B7R1.1 OCC1=CC=NO1 24993 [0,1,0,1,0,0|2,0,0]=4 287 B7R1.1 OCC1=NC=CS1 10257 [0,1,0,1,0,0|1,1,0]=4 288 B7R1.1 SCC1=CC=CO1 10566 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.2 BrC1=CC=C(Br)O1 20252 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.2 BrC1=COC(Br)=C1 15732 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|1,0,1]=4 292 B7R1.2 CC1=CC(Br)=CS1 5261 [0,1,0,1,0,0|1,1,0]=4 293 B7R1.2 CC1=CC(Br)=NO1 22265 [0,1,0,1,0,0|2,0,0]=4 294 B7R1.2 CC1=CC(C)=NO1 8641 [0,1,0,1,0,0|1,0,1]=4 295 B7R1.2 CC1=CC(N)=NO1 8646 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.2 CC1=CC(O)=NO1 8647 [0,1,0,1,0,0|2,0,0]=4 297 B7R1.2 CC1=CC=C(Br)O1 36047 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.2 CC1=CC=C(Br)S1 5193 [0,1,0,1,0,0|1,1,0]=4 299 B7R1.2 CC1=CC=C(C)S1 5194 [0,1,0,1,0,0|1,1,0]=4 300 B7R1.2 CC1=CC=C(Cl)S1 5197 [0,1,0,1,0,0|1,1,0]=4 301 B7R1.2 CC1=CC=C(I)S1 7417 [0,1,0,1,0,0|1,1,0]=4 302 B7R1.2 CC1=CC=C(O)O1 22254 [0,1,0,1,0,0|1,0,0]=3 303 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,1,0,0|0,0,0]=2 304 B7R1.2 CC1=CNC(C)=C1 24003 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.2 CC1=CNC(C)=N1 18587 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.2 CC1=COC(C)=N1 8635 [0,1,0,1,0,0|1,0,0]=3 307 B7R1.2 CC1=COC(O)=C1 22255 [0,1,0,1,0,0|0,0,2]=4 308 B7R1.2 CC1=CSC(C)=N1 9937 [0,1,0,1,0,0|1,1,0]=4 309 B7R1.2 CC1=NC(Br)=CN1 7595 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.2 CC1=NC(I)=CN1 25227 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.2 CC1=NC(I)=CS1 32433 [0,1,0,1,0,0|1,1,0]=4 312 B7R1.2 CC1=NC(N)=NO1 17116 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.2 CC1=NC=C(Br)S1 24165 [0,1,0,1,0,0|1,1,0]=4 314 B7R1.2 CC1=NC=C(I)S1 27982 [0,1,0,1,0,0|1,1,0]=4 315 B7R1.2 CC1=NOC(=O)N1 22560 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.2 CC1=NOC(Br)=C1 22269 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|0,0,2]=4 318 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|0,0,2]=4 319 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|0,0,2]=4 320 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|0,0,2]=4 321 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|0,0,2]=4 322 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|0,0,2]=4 323 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|0,0,2]=4 324 B7R1.2 O=C1C=C(O)CO1 21770 [0,1,0,1,0,0|0,0,2]=4 325 B7R1.2 O=C1C=CC(=O)O1 16845 [0,1,0,1,0,0|0,0,1]=3 326 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.2 O=C1C=CC(O)O1 25366 [0,1,0,1,0,0|0,0,2]=4 328 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|0,0,2]=4 329 B7R1.2 O=C1CCC(=O)N1 13765 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.2 O=C1CCC(=O)O1 21337 [0,1,0,1,0,0|0,0,1]=3 331 B7R1.2 O=C1CSC(=O)N1 17487 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.2 O=C1CSC(=S)N1 15741 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|0,0,2]=4 334 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|0,0,2]=4 335 B7R1.2 OC1=CC=C(O)O1 22253 [0,1,0,1,0,0|0,0,2]=4 336 B7R1.3 CC1=CC=CN=N1 17696 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.3 CC1=NC=CC=C1 15899 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.3 CC1=NC=CC=N1 21974 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.3 CC1=NC=CN=C1 8601 [0,1,0,1,0,0|2,0,0]=4 340 B7R1.3 CC1=NC=NC=C1 20803 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.3 Cc1ccccn1 18185 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.3 O=C1C=CC=NN1 9528 [0,1,0,1,0,0|1,0,1]=4 343 B7R1.3 O=C1CCCCO1 20208 [0,1,0,1,0,0|0,0,2]=4 344 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|0,0,2]=4 345 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|0,0,2]=4 346 B7R1.3 O=C1CNCCO1 27815 [0,1,0,1,0,0|0,0,2]=4 347 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|0,0,2]=4 348 B7R1.4 CC1=C(Br)SC=C1 5191 [0,1,0,1,0,0|1,1,0]=4 349 B7R1.4 CC1=C(C)SC=C1 7751 [0,1,0,1,0,0|1,1,0]=4 350 B7R1.4 CC1=C(Cl)SC=C1 5164 [0,1,0,1,0,0|1,1,0]=4 351 B7R1.4 CC1=C(N)ON=C1 19884 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.4 CC1=C(S)C=CO1 7060 [0,1,0,1,0,0|0,1,0]=3 353 B7R1.4 CC1=C(S)C=CO1 9968 [0,1,0,1,0,0|0,1,0]=3 354 B7R1.4 CC1=NC=CN1C 15975 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.4 CN1C=CN=C1Br 7594 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.4 CN1C=CN=C1Cl 7596 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.4 CN1C=CN=C1I 16310 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.4 CN1C=CN=C1N 23735 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|0,0,2]=4 360 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|0,0,2]=4 361 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|0,0,2]=4 362 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|0,0,2]=4 363 B7R1.4 OC1=C(O)OC=C1 22257 [0,1,0,1,0,0|0,0,2]=4