0 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,0,0|1,0,0]=1 1 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,0,0|1,0,1]=2 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|3,0,1]=4 8 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,0,0|2,1,1]=4 9 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,1]=4 17 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|1,1,1]=4 20 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.3 C(=O)C(=C(Cl)Cl)Cl S893986 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|0,0,1]=2 26 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,1,1]=4 29 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.7 CN(C)S(=O)(=O)C S616672 [0,1,0,0,0,0|3,0,0]=4 49 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|1,0,1]=3 50 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,0,0|0,0,0]=1 51 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|2,0,1]=4 52 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,1|2,0,1]=4 53 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,0,1|2,0,1]=4 54 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,0,1|3,0,0]=4 55 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,1|1,0,0]=2 56 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,1|1,0,1]=3 57 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,1|0,0,0]=1 58 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,1|1,1,0]=3 59 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,1|2,0,1]=4 60 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,1|2,0,1]=4 61 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,1|3,0,0]=4 62 B6R0.2 N=C(N)NC(=O)N S414786 [0,0,0,0,0,1|3,0,0]=4 63 B6R0.2 N=C(N)NC(=O)N S414980 [0,0,0,0,0,1|3,0,0]=4 64 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,1|2,0,0]=3 65 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,0,1|3,0,0]=4 66 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,2]=4 67 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,1]=4 68 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,1]=4 69 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,1]=3 70 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,1]=3 71 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 72 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 73 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|0,0,2]=4 75 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.1 C=COC(=O)C S458201 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.1 CC(=O)/C=C\N S312274 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|0,0,1]=3 80 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|0,0,1]=3 81 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.1 CONC(=O)N S802999 [1,1,0,0,0,0|2,0,0]=4 83 B5R0.1 NCCC(=O)N CDS000027 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.1 O=C(O)/C=C/Cl R426903 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.1 O=C(O)/C=C\I PH010791 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.3 Br/C=C(\Br)/CBr S53202 [1,1,0,0,0,0|2,0,0]=4 88 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|0,1,1]=4 89 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,1]=3 91 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,0,0,0,1|1,0,1]=4 95 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,1|0,0,1]=3 96 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,1|1,0,1]=4 97 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,1|1,0,1]=4 98 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,1,0,0,0,1|2,0,0]=4 99 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,1|0,0,0]=2 100 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,1|1,0,0]=3 101 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,1|0,0,1]=3 102 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,1|1,0,0]=3 103 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,1|1,0,1]=4 104 B7R0.2 COC(=O)NC(=O)N S876178 [0,1,0,0,0,1|1,0,0]=3 105 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,1|1,0,1]=4 106 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,1,0,0,0,1|1,0,0]=3 107 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,1,0,0,0,1|1,0,0]=3 108 B7R0.9 C/C(=C\S(=O)(=O)C)/I S779059 [0,1,0,0,0,1|2,0,0]=4 109 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,1|0,1,1]=4 110 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,1,0,0,0,1|2,0,0]=4 111 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,0,1|2,0,0]=4 112 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,1|1,0,0]=3 113 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,1|0,0,0]=2 114 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,0,1|2,0,0]=4 115 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.5 CCCC(=C(C)C)C R289469 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.5 CSCC(=O)N(C)C PH007257 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|1,0,0]=3 130 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.10 CNC(=S)C(=S)NC S346977 [0,2,0,0,0,0|0,2,0]=4 132 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.10 COC(=O)C(=O)NN PH011621 [0,2,0,0,0,0|1,0,0]=3 135 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|0,0,2]=4 138 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|0,0,1]=3 139 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|1,0,1]=4 141 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|0,1,1]=4 142 B7R1.2 CC1=NOC(=N1)C PH016136 [0,0,0,1,0,1|1,0,1]=4 143 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,1|0,1,1]=4 144 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,1|1,0,0]=3 145 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,1,0,1|2,0,0]=4 146 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,1,0,1|0,0,2]=4 147 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,1|1,0,1]=4 148 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,1,0,0|2,0,0]=4 149 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|0,0,2]=4 155 B7R1.17 CC1=CCS1(=O)=O T169978 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|1,0,1]=4 160 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,2|2,0,0]=4 161 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,2|2,0,0]=4 162 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,2|1,0,1]=4 163 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,2|2,0,0]=4 164 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,2|2,0,0]=4 165 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,2|2,0,0]=4 166 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,2|2,0,0]=4 167 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,2|2,0,0]=4 168 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,2|2,0,0]=4