0 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,0,0|0,1,3]=4 1 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,0,0|0,1,2]=3 2 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,0,0|1,1,1]=3 3 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,0,0|2,1,1]=4 7 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,1,1]=4 10 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,1,0]=4 13 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,1,1]=4 15 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|1,1,1]=4 17 B4R0.1 NCC(F)F CDS002768 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|0,1,1]=3 20 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|1,0,0]=2 21 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|0,1,1]=3 22 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|1,1,1]=4 23 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|1,1,1]=4 24 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|1,1,1]=4 25 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,1,1]=4 26 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|0,1,0]=2 28 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|1,1,1]=4 29 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|2,1,0]=4 30 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,1,0,0,0,0|1,1,1]=4 31 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|1,1,1]=4 32 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|1,1,1]=4 33 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|1,1,1]=4 37 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|1,1,0]=3 38 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,0,0|0,1,1]=3 39 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,0,0|0,1,1]=3 40 B6R0.7 CC(C)(C)C(=N)N S168351 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,1,0,0,0,0|2,1,0]=4 42 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,0,0|1,1,1]=4 43 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,0,0|1,1,1]=4 44 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.7 CC(N)C(F)(F)F CDS019159 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.7 CC(O)C(C)(C)O S937371 [0,1,0,0,0,0|0,1,0]=2 48 B6R0.7 CN(C)S(=O)(=O)C S616672 [0,1,0,0,0,0|2,1,0]=4 49 B6R0.7 C[Si](C)(Cl)C(Cl)Cl S570664 [0,1,0,0,0,0|2,1,0]=4 50 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|0,1,1]=3 51 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|1,0,0]=2 52 B6R1.9 NC1CC1(F)F CDS001959 [0,0,0,1,0,0|3,0,0]=4 53 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|1,0,0]=2 54 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|1,0,0]=2 55 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|1,0,0]=2 56 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|1,1,1]=4 57 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|1,0,2]=4 58 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,1|1,0,1]=3 59 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,0,1|1,0,1]=3 60 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,0,1|2,0,1]=4 61 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,1|0,1,1]=3 62 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,1|1,1,1]=4 63 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,0,1|1,0,2]=4 64 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,0]=2 65 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 66 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 67 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 68 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|1,1,0]=4 69 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 70 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|0,1,1]=4 72 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|0,1,1]=4 73 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|0,0,2]=4 74 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|0,1,1]=4 75 B5R0.1 CC(Br)CC#N CDS003547 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|0,1,1]=4 77 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|0,0,0]=2 78 B5R0.1 CC(O)CNN CBR01627 [1,1,0,0,0,0|1,1,0]=4 79 B5R0.1 CN(C)CCBr PH011840 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.1 CN(C)CCO S573124 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|0,1,1]=4 82 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|0,0,0]=2 83 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.3 C/C(=N\O)/CS R262161 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|0,1,0]=3 88 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,1,1]=4 89 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|0,1,0]=3 92 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,1,0]=3 93 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,1,0]=4 94 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.3 NC(CBr)CBr R150371 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.3 NCC(Br)CBr R151203 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.3 NCC(CN)N S741841 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.3 OC(CF)CBr CDS019708 [1,1,0,0,0,0|1,1,0]=4 100 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,1|1,0,1]=4 102 B7R0.2 C=CC(O)CC(C)C PH008414 [0,1,0,0,0,1|0,1,1]=4 103 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,1,0,0,0,1|1,0,0]=3 104 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,1|0,1,1]=4 105 B7R0.2 CC(CCl)CN(C)C R276561 [0,1,0,0,0,1|2,0,0]=4 106 B7R0.2 CC(CN)CN(C)C CBR00154 [0,1,0,0,0,1|2,0,0]=4 107 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,1|0,1,1]=4 108 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,1|0,1,0]=3 109 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,1|1,1,0]=4 110 B7R0.2 CN(C)CC(O)CN CBR02389 [0,1,0,0,0,1|1,1,0]=4 111 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,1|0,1,1]=4 112 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,1|0,1,1]=4 113 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,1,0,0,0,1|1,0,0]=3 114 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,0,1|0,1,0]=3 115 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,1,0,0,0,1|1,1,0]=4 116 B7R0.9 CC(C)SC(C)(C)C S570680 [0,1,0,0,0,1|1,0,0]=3 117 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,0,1|0,1,0]=3 118 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,1,0,0,0,1|2,0,0]=4 119 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,1,0,0,0,1|2,0,0]=4 120 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,1,0,0,0,1|1,1,0]=4 121 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.5 CC(CCN)N(C)C CBR00152 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|1,1,0]=4 126 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|0,1,0]=3 128 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|0,1,1]=4 129 B7R0.10 BrCC(Br)C(Br)CBr S418560 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|1,1,0]=4 131 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|0,1,1]=4 132 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|0,1,1]=4 133 B7R0.10 ClCC(Br)C(Br)CCl S360171 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,2,0,0,0,0|1,0,1]=4 135 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|0,1,0]=3 136 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|0,1,0]=3 137 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|0,1,1]=4 138 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|1,0,0]=3 140 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|0,1,0]=3 141 B7R0.15 C=C(C)C(CC)CC R289272 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|0,1,1]=4 143 B7R0.15 CCC(CC)C(C)O S361860 [0,2,0,0,0,0|0,1,0]=3 144 B7R0.15 CCC(CN)N(C)C CBR00285 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.17 CC(C)(C)C(C)(C)N CBR02422 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.17 CC(C)(O)C(Br)(Br)Br S566071 [0,2,0,0,0,0|2,0,0]=4 147 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|1,0,1]=4 148 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|1,0,0]=3 149 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,0]=3 150 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,1,0,1|1,0,0]=3 151 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,1|1,0,1]=4 152 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,1,0,1|1,0,0]=3 153 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,1,0,1|1,1,0]=4 154 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,1|0,1,1]=4 155 B7R1.32 CC1(CC1(C)C)C R289647 [0,0,0,1,0,1|1,0,0]=3 156 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|0,1,1]=4 157 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|0,1,0]=3 159 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|0,1,0]=3 160 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|1,1,0]=4 161 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|1,1,0]=4 162 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,1,0,1,0,0|1,1,0]=4 163 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.17 CC1CCS1(=O)=O T172936 [0,1,0,1,0,0|1,1,0]=4 166 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,1,0,1,0,0|1,1,0]=4 167 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|0,1,0]=3 168 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,1,0,1,0,0|1,1,0]=4 170 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|0,1,1]=4 171 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|1,0,0]=3 172 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|0,1,1]=4 173 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,1,0,1,0,0|1,1,0]=4 174 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|0,1,1]=4 175 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.23 CCC1CC1(Br)Br R156574 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.23 FC1(CC1CBr)F MNO000178 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.30 CC1C(C1(Br)Br)C R156558 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,1,0,1,0,0|0,1,0]=3 180 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|0,1,0]=3 181 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,0,0,0,0,2|1,0,0]=3 182 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,0,0,0,2|1,0,0]=3 183 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,0,0,0,2|1,0,0]=3 184 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,0,0,0,2|1,0,0]=3 185 B7R0.6 CC(C)CSC(C)C S547204 [0,0,0,0,0,2|1,0,0]=3 186 B7R0.6 CC(C)NNC(C)C S764884 [0,0,0,0,0,2|1,0,0]=3 187 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,0,0,0,0,2|1,1,0]=4