0 B6R0.2 CC(=O)NC(=N)N 3986 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.2 C[SiH](C)O[SiH](C)C 25434 [0,0,0,0,0,0|2,2,0]=4 11 B6R0.2 NC(=O)C[N+](=O)[O-] 33395 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.1 CC(=O)\C=N\O 13359 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CC(=O)\C=N\O 31878 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CC(C)=CC=O 3075 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|1,1,1]=4 21 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|0,2,1]=4 23 B5R0.1 CN(C)CC=O 26115 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 O=C(O)\C=C\I 11671 [1,0,0,0,0,0|3,0,0]=4 27 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|1,0,0]=2 29 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,1,0,0,0,0|2,0,0]=3 31 B7R0.2 COC(=O)C=C(C)C 35911 [0,1,0,0,0,0|2,0,0]=3 32 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|1,0,0]=2 33 B7R0.2 COC(=O)CC(N)=S 16742 [0,1,0,0,0,0|2,1,0]=4 34 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,0,0,0,0|1,0,2]=4 36 B7R0.2 COC(=O)NC(N)=O 12458 [0,1,0,0,0,0|2,0,0]=3 37 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,0,0|2,0,1]=4 39 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,0,0|3,0,0]=4 40 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.16 NC(=O)C(N)C(N)=O 24631 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,1,0,0,0,0|3,0,0]=4 43 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|2,0,0]=3 44 B7R1.2 CC1=CC(C)=NN1 13256 [0,0,0,1,0,0|3,0,0]=4 45 B7R1.2 CC1=CC(C)=NO1 8641 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.2 CC1=CC=C(Br)O1 36047 [0,0,0,1,0,0|2,0,1]=4 47 B7R1.2 CC1=CC=C(C)S1 5194 [0,0,0,1,0,0|2,1,0]=4 48 B7R1.2 CC1=CC=C(O)O1 22254 [0,0,0,1,0,0|1,0,2]=4 49 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,1,0,0|1,0,0]=2 50 B7R1.2 CC1=CNC(C)=C1 24003 [0,0,0,1,0,0|3,0,0]=4 51 B7R1.2 CC1=CNC(C)=N1 18587 [0,0,0,1,0,0|3,0,0]=4 52 B7R1.2 CC1=COC(C)=N1 8635 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.2 CC1=CSC(C)=N1 9937 [0,0,0,1,0,0|2,1,0]=4 54 B7R1.2 CC1=NN=C(C)S1 23972 [0,0,0,1,0,0|2,1,0]=4 55 B7R1.2 CC1=NOC(=O)N1 22560 [0,0,0,1,0,0|3,0,0]=4 56 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|2,0,1]=4 57 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|1,0,1]=3 59 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|2,0,1]=4 61 B7R1.2 O=C1C=C(O)CO1 21770 [0,0,0,1,0,0|2,0,1]=4 62 B7R1.2 O=C1C=CC(=O)O1 16845 [0,0,0,1,0,0|0,0,2]=3 63 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,1,0,0|1,0,0]=2 64 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,1,0,0|0,0,0]=1 65 B7R1.2 O=C1CSC(=O)N1 17487 [0,0,0,1,0,0|2,0,0]=3 66 B7R1.2 O=C1CSC(=S)N1 15741 [0,0,0,1,0,0|2,1,0]=4 67 B5R0.5 C=C(C)C(=C)C 36156 [0,0,0,0,1,0|2,0,0]=3 68 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,0,0,1,0|2,0,0]=3 69 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,0,0,1,0|2,0,0]=3 70 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,0,0,1,0|2,0,0]=3 71 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,0,0,1,0|2,0,0]=3 72 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,0,0,1,0|2,0,0]=3 73 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,1,0|1,0,0]=2 74 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,1,0|1,0,1]=3 75 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,1,0|2,0,1]=4 76 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,1,0|2,0,1]=4 77 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,1,0|2,0,1]=4 78 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,1,0|2,0,1]=4 79 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,1,0|2,0,1]=4 80 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,1,0|2,0,1]=4 81 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,1,0|1,0,2]=4 82 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,1,0|1,0,2]=4 83 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,1,0|3,0,0]=4 84 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,1,0|2,0,1]=4 85 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,1,0|2,0,1]=4 86 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,1,0|2,0,1]=4 87 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,1,0|2,0,1]=4 88 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,1,0|1,0,2]=4 89 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,1,0|2,0,1]=4 90 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,1,0|2,0,1]=4 91 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,1,0|2,0,1]=4 92 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,1,0|1,0,2]=4 93 B5R0.5 NC(=O)C(N)=O 17273 [0,0,0,0,1,0|2,0,0]=3 94 B5R0.5 O=C(O)C(=O)O 17416 [0,0,0,0,1,0|2,0,0]=3 95 B5R0.5 O=C(O)C(=O)O 22393 [0,0,0,0,1,0|2,0,0]=3 96 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,1,0|2,0,1]=4 97 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,1|2,0,0]=3 98 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,1|2,0,0]=3 99 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,1|1,0,0]=2 100 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,1|2,0,0]=3 101 B7R0.6 CC(=O)NNC(C)=O 23969 [0,0,0,0,0,1|1,0,0]=2 102 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,1|1,0,0]=2 103 B7R0.6 O=C(Cl)\C=C\C(=O)Cl 1930 [0,0,0,0,0,1|3,0,0]=4 104 B7R0.6 O=C(O)C#CC(=O)O 13735 [0,0,0,0,0,1|3,0,0]=4 105 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,0,0,0,0,1|3,0,0]=4 106 B4R0.1 C#CC(C)=O 2024 [2,0,0,0,0,0|0,0,2]=4 107 B4R0.1 C=CC(=O)O 21090 [2,0,0,0,0,0|1,0,1]=4 108 B4R0.1 C=CC(N)=O 14147 [2,0,0,0,0,0|1,0,1]=4 109 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,1]=4 110 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|2,0,0]=4 111 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|1,0,0]=3 112 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,1]=4 113 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|2,0,0]=4 114 B4R0.1 COC(C)=N 2122 [2,0,0,0,0,0|1,0,0]=3 115 B4R0.1 C\C=C(/C)Br 29073 [2,0,0,0,0,0|1,0,0]=3 116 B4R0.1 O=CC(=O)O 19965 [2,0,0,0,0,0|1,0,0]=3 117 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|0,0,2]=4 118 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,1]=4 119 B4R0.2 O=[Dy]O[Dy]=O 24590 [2,0,0,0,0,0|2,0,0]=4 120 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|0,0,2]=4 121 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|0,0,2]=4 122 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|1,0,1]=4 123 B6R0.1 CCOC(=N)CCl 44863 [1,1,0,0,0,0|1,0,1]=4 124 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|0,0,2]=4 125 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|0,0,2]=4 126 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|0,0,1]=3 127 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|0,0,1]=3 128 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,1]=4 129 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,1]=4 130 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|2,0,0]=4 131 B6R0.1 COC(=O)NC=O 23790 [1,1,0,0,0,0|1,0,0]=3 132 B6R0.1 COC(=O)\C=C\F 12658 [1,1,0,0,0,0|2,0,0]=4 133 B6R0.1 COC(=O)\C=C\I 11669 [1,1,0,0,0,0|2,0,0]=4 134 B6R0.3 COC(=O)C(C)=O 35415 [1,1,0,0,0,0|2,0,0]=4 135 B6R0.3 CON(C)C(C)=O 12775 [1,1,0,0,0,0|2,0,0]=4 136 B6R0.3 C\C=C(/C)C(=O)O 30426 [1,1,0,0,0,0|2,0,0]=4 137 B6R0.4 C=CCOC(=O)Cl 20427 [1,1,0,0,0,0|1,0,1]=4 138 B6R0.4 CC(=O)CCCCl 17207 [1,1,0,0,0,0|1,0,1]=4 139 B6R0.4 CC(=O)NCCN 19141 [1,1,0,0,0,0|1,0,1]=4 140 B6R0.4 CC(=O)OCCBr 19081 [1,1,0,0,0,0|0,0,1]=3 141 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|1,0,0]=3 142 B6R0.4 CO\C=C\C(C)=O 28206 [1,1,0,0,0,0|1,0,0]=3 143 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,1,0|0,0,2]=4 144 B8R0.9 CC(=O)NNC(=N)CCl 26373 [0,1,0,0,0,1|2,0,0]=4 145 B8R0.9 COC(=O)CCC(=O)Cl 13239 [0,1,0,0,0,1|2,0,0]=4 146 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,1,0,0,0,1|2,0,0]=4 147 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,1,0,0,0,1|2,0,0]=4 148 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,1,0,0,0,1|2,0,0]=4 149 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,1,0,0,0,1|2,0,0]=4 150 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,1,0,0,0,1|1,0,0]=3 151 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,1,0,0,0,1|1,0,0]=3 152 B8R0.2 COC(=O)C(N)C(C)=O 24594 [0,2,0,0,0,0|1,0,0]=3 153 B8R0.5 CC(C)OC(=O)OCCl 28997 [0,2,0,0,0,0|1,0,1]=4 154 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,2,0,0,0,0|2,0,0]=4 155 B8R0.5 CCOC(=O)CC(=O)Cl 18139 [0,2,0,0,0,0|2,0,0]=4 156 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,2,0,0,0,0|1,0,0]=3 157 B8R0.5 CCOC(=O)CC(N)=O 33632 [0,2,0,0,0,0|2,0,0]=4 158 B8R0.5 CCOC(=O)\C=C(/C)N 12589 [0,2,0,0,0,0|2,0,0]=4 159 B8R0.5 CCOC(=O)\C=C(\C)N 12804 [0,2,0,0,0,0|2,0,0]=4 160 B8R0.5 COCC(C)OC(C)=O 4049 [0,2,0,0,0,0|0,0,2]=4 161 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,2,0,0,0,0|1,0,0]=3 162 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,2,0,0,0,0|1,0,0]=3 163 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,2,0,0,0,0|1,0,0]=3 164 B8R0.19 COC(=O)OC(=O)OC 13758 [0,2,0,0,0,0|0,0,0]=2 165 B8R0.24 CC(C)(C)OC(=O)CN 11144 [0,2,0,0,0,0|1,0,1]=4 166 B8R0.24 CC(C)(C)OC(=O)CN 35328 [0,2,0,0,0,0|1,0,1]=4 167 B8R0.24 CNC(=O)OC(C)(C)C 24627 [0,2,0,0,0,0|1,0,1]=4 168 B8R0.33 CS(=O)(=O)OS(C)(=O)=O 11151 [0,2,0,0,0,0|2,0,0]=4 169 B6R1.2 CC1=CC=CO1 11230 [1,0,0,1,0,0|1,0,1]=4 170 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,0]=3 171 B6R1.2 O=C1C=CCN1 23871 [1,0,0,1,0,0|2,0,0]=4 172 B6R1.2 O=C1CC=CC1 12654 [1,0,0,1,0,0|1,0,1]=4 173 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|1,0,1]=4 174 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,1]=4 175 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|2,0,0]=4 176 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|2,0,0]=4 177 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 178 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,1]=4 179 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|1,0,1]=4 180 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,1,0,1|1,0,0]=3 181 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,1|1,0,0]=3 182 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,0,0,1,0,1|2,0,0]=4 183 B8R1.1 CC1=CC=C(C=O)O1 9971 [0,1,0,1,0,0|1,0,1]=4 184 B8R1.1 CC1=CC=C(CN)O1 6995 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.1 CC1=CC=C(CO)O1 9804 [0,1,0,1,0,0|2,0,0]=4 186 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,1,0,0|0,0,2]=4 187 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,1,0,0|0,0,2]=4 188 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,1,0,0|0,0,2]=4 189 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,1,0,0|2,0,0]=4 190 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,1,0,0|1,0,0]=3 191 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,1,0,0|0,0,0]=2 192 B8R1.4 O=C1CCNC(=O)C1 22543 [0,1,0,1,0,0|1,0,0]=3 193 B8R1.4 O=C1CCNC(=O)N1 35825 [0,1,0,1,0,0|1,0,0]=3 194 B8R1.4 O=C1CNCC(=O)N1 22665 [0,1,0,1,0,0|1,0,0]=3 195 B8R1.4 O=C1COCC(=O)C1 23922 [0,1,0,1,0,0|1,0,0]=3 196 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,1,0,0|0,0,0]=2 197 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,1,0,1,0,0|2,0,0]=4 198 B8R1.18 CC1=CC(=O)OC1=O 35240 [0,1,0,1,0,0|0,0,1]=3 199 B8R1.18 CC1=NC(C)=C(C)O1 8636 [0,1,0,1,0,0|2,0,0]=4 200 B8R1.18 CC1=NN(C)C(=O)C1 8412 [0,1,0,1,0,0|2,0,0]=4 201 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,1,0,0|0,0,0]=2 202 B8R1.18 O=C1CC(Br)C(=O)N1 2378 [0,1,0,1,0,0|1,0,0]=3 203 B8R1.18 O=C1CC(O)C(=O)N1 24503 [0,1,0,1,0,0|1,0,0]=3 204 B8R1.18 O=C1C[C@H](O)C(=O)N1 24502 [0,1,0,1,0,0|1,0,0]=3 205 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,1,0,0|1,0,1]=4 206 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,1,0,0|1,0,0]=3 207 B8R1.50 O=C1CCC(=O)N1Cl 13763 [0,1,0,1,0,0|1,0,0]=3 208 B8R1.50 O=C1CCC(=O)N1I 12908 [0,1,0,1,0,0|1,0,0]=3 209 B8R1.50 O=C1CCC(=O)N1O 10972 [0,1,0,1,0,0|1,0,0]=3 210 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,2|2,0,0]=4