0 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,0,0|2,1,0]=3 7 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,0,0|2,1,0]=3 9 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|1,0,2]=4 12 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,0]=3 21 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|1,1,0]=3 24 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|0,0,2]=3 32 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,1,0]=3 36 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|0,0,2]=3 39 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.7 CC(C)(C)C(=N)N S168351 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.7 CC(N)P(=O)(O)O R425923 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.7 CC(O)C(C)(C)O S937371 [0,1,0,0,0,0|0,0,2]=3 67 B6R0.7 CN(C)S(=O)(=O)C S616672 [0,1,0,0,0,0|3,0,0]=4 68 B6R0.7 O=C(O)C(F)(F)F S619701 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.7 O=C([O-])C(F)(F)F S839507 [0,1,0,0,0,0|3,0,0]=4 70 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|1,0,0]=2 71 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,0,0|0,0,2]=3 72 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|2,1,0]=4 78 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,1|2,0,0]=3 79 B6R0.2 CC(=CB(O)O)C CDS007838 [0,0,0,0,0,1|3,0,0]=4 80 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,0,1|2,0,0]=3 81 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,0,1|3,0,0]=4 82 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,1|1,0,1]=3 83 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,1|1,0,0]=2 84 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,1|0,0,2]=3 85 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,1|1,1,1]=4 86 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,1|2,0,0]=3 87 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,0,1|2,1,0]=4 88 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,1|2,0,0]=3 89 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,1|3,0,0]=4 90 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,1|2,0,1]=4 91 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 92 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,1]=3 93 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 94 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 95 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,0]=3 96 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,0]=2 97 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,0]=2 98 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 99 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 100 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,0,1]=4 101 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|0,0,0]=2 102 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|1,0,0]=3 104 B5R0.1 C=COC(=O)C S458201 [1,1,0,0,0,0|0,0,2]=4 105 B5R0.1 CC(=O)/C=C\N S312274 [1,1,0,0,0,0|0,0,2]=4 106 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|0,0,0]=2 107 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|1,0,1]=4 108 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.1 CC(O)CNN CBR01627 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.1 CCNC(=N)N PH018983 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.1 CCOC(=S)N PH003667 [1,1,0,0,0,0|1,1,0]=4 112 B5R0.1 CCOC(=S)[S-] R464988 [1,1,0,0,0,0|1,1,0]=4 113 B5R0.1 CCOC(=S)[S-] R533475 [1,1,0,0,0,0|1,1,0]=4 114 B5R0.1 CN(C)CCBr PH011840 [1,1,0,0,0,0|2,0,0]=4 115 B5R0.1 CN(C)CCO S573124 [1,1,0,0,0,0|2,0,0]=4 116 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|0,0,0]=2 117 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|1,0,1]=4 118 B5R0.1 COCC(=N)N CBR01671 [1,1,0,0,0,0|2,0,0]=4 119 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|1,0,0]=3 120 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|1,0,1]=4 121 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.1 CONC(=O)N S802999 [1,1,0,0,0,0|2,0,0]=4 123 B5R0.1 CSCC(=N)N OTV000870 [1,1,0,0,0,0|2,0,0]=4 124 B5R0.1 N=C(N)CCO PH014361 [1,1,0,0,0,0|2,0,0]=4 125 B5R0.1 NCCC(=O)N CDS000027 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,1,0,0,0,0|2,0,0]=4 127 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|0,1,0]=3 128 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.3 C/C(=N\O)/CS R262161 [1,1,0,0,0,0|0,1,1]=4 130 B5R0.3 C=CC(C)C#N PH011344 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|0,0,1]=3 132 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,0]=2 134 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,1]=4 136 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|0,0,1]=3 137 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,0,1]=3 138 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,0,1]=4 139 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|2,0,0]=4 141 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.3 OC(CF)CBr CDS019708 [1,1,0,0,0,0|1,0,1]=4 144 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,0,1]=4 145 B5R0.4 CCS(=O)(=O)[S-] S47822 [1,1,0,0,0,0|2,0,0]=4 146 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,1|2,0,0]=4 147 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,1,0,0,0,1|1,0,1]=4 148 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,0,0,0,1|1,0,0]=3 149 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,1|0,0,1]=3 150 B7R0.2 CC(C)CC(=O)C#N R260371 [0,1,0,0,0,1|1,0,1]=4 151 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,1|1,0,0]=3 152 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,0,0,0,1|2,0,0]=4 153 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,1|1,0,0]=3 154 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,1|2,0,0]=4 155 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,0,0,0,1|2,0,0]=4 156 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,1|1,0,1]=4 157 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,1|0,0,2]=4 158 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,1|2,0,0]=4 159 B7R0.2 CN(C)CC(O)CN CBR02389 [0,1,0,0,0,1|2,0,0]=4 160 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,1|0,0,2]=4 161 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,1|2,0,0]=4 162 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,1|1,0,1]=4 163 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,1|0,0,2]=4 164 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,1|1,0,1]=4 165 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,1|1,0,0]=3 166 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,1|1,0,0]=3 167 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,1,0,0,0,1|1,0,1]=4 168 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,1|1,0,0]=3 169 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,1|2,0,0]=4 170 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,1|0,1,0]=3 171 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,1,0,0,0,1|2,0,0]=4 172 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,0,1|1,0,1]=4 173 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,1,0,0,0,1|2,0,0]=4 174 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,0,1|0,1,1]=4 175 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,1|1,0,1]=4 176 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,1|0,0,2]=4 177 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,0,1|2,0,0]=4 178 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,1,0,0,0,1|2,0,0]=4 179 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,0,1|1,0,0]=3 180 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,0,1|1,0,0]=3 181 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,0,1|2,0,0]=4 182 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 184 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [0,2,0,0,0,0|2,0,0]=4 185 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|2,0,0]=4 186 B7R0.5 C=CCC(O)C(=C)C S881163 [0,2,0,0,0,0|1,0,0]=3 187 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,0]=3 192 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|2,0,0]=4 193 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|1,0,1]=4 194 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|2,0,0]=4 195 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,2,0,0,0,0|2,0,0]=4 196 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,0]=3 197 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|1,0,0]=3 200 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|1,1,0]=4 201 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.5 CSCC(=O)N(C)C PH007257 [0,2,0,0,0,0|2,0,0]=4 207 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|1,1,0]=4 208 B7R0.5 NCCC(N)C(=O)O PH018181 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|0,0,0]=2 211 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|1,0,0]=3 214 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|1,0,0]=3 215 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,0,0]=2 216 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|1,0,1]=4 218 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,2,0,0,0,0|2,0,0]=4 219 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|0,0,2]=4 221 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|0,0,0]=2 223 B7R0.13 CCS(=O)(=O)C(C)Cl T163783 [0,2,0,0,0,0|2,0,0]=4 224 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|1,0,0]=3 225 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|1,0,1]=4 229 B7R0.14 CC(C)(C)C(=O)NN CDS004742 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.14 O=C(CCl)C(F)(F)F CDS021695 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|1,0,1]=4 233 B7R0.15 C=C(C)C(CC)CC R289272 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|0,0,1]=3 235 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 236 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.15 CCC(CC)C(C)O S361860 [0,2,0,0,0,0|1,0,1]=4 239 B7R0.15 CCC(NN)C(=O)O PH009006 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.15 CCC(NO)C(=O)O S283789 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.17 CC(C)(O)S(=O)(=O)[O-] S429317 [0,2,0,0,0,0|2,0,0]=4 242 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|0,1,0]=3 243 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|2,0,0]=4 244 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,1]=4 245 B7R1.2 CC1=NOC(=N1)C PH016136 [0,0,0,1,0,1|1,0,1]=4 246 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,1|2,0,0]=4 247 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,1|2,0,0]=4 248 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,1|0,1,0]=3 249 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,1|2,0,0]=4 250 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,1|1,0,1]=4 251 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,1|1,0,0]=3 252 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,1|1,0,0]=3 253 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,1,0,1|0,0,2]=4 254 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,1|2,0,0]=4 255 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,1|1,0,0]=3 256 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,0,1,0,1|2,0,0]=4 257 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,0]=3 258 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|1,0,1]=4 259 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|0,0,2]=4 260 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|2,0,0]=4 261 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,0]=3 262 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,0]=3 263 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|2,0,0]=4 264 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|1,0,0]=3 265 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|1,0,1]=4 266 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|1,0,1]=4 267 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|0,0,0]=2 268 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|1,0,0]=3 269 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,1,0,1,0,0|0,0,2]=4 270 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,1]=4 271 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,1]=4 272 B7R1.17 CC1CCS1(=O)=O T172936 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,1,0,1,0,0|2,0,0]=4 274 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|1,0,1]=4 275 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|2,0,0]=4 276 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|2,0,0]=4 277 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|2,0,0]=4 278 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,1,0,1,0,0|1,0,1]=4 279 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|1,0,0]=3 280 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|1,0,0]=3 281 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|2,0,0]=4 282 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,1,0,1,0,0|1,0,1]=4 283 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|2,0,0]=4 284 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|1,0,0]=3 285 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,1,0,1,0,0|1,0,1]=4 286 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|1,0,1]=4 287 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,2|2,0,0]=4 288 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,2|2,0,0]=4 289 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,2|2,0,0]=4 290 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,2|2,0,0]=4 291 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,2|2,0,0]=4 292 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,0,0,0,0,2|0,0,2]=4