0 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,0,0|2,0,0]=2 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|2,0,2]=4 5 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,0,0|3,1,0]=4 7 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,0,0|1,1,1]=3 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|1,0,1]=3 13 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|0,0,1]=2 14 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|0,1,1]=3 19 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|1,1,1]=4 22 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.3 C(=O)C(=C(Cl)Cl)Cl S893986 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,0]=3 26 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|2,0,0]=3 27 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,1,1]=4 32 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|0,0,2]=3 33 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|1,0,1]=3 40 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.7 CC(C)(C)C(=N)N S168351 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,1,0,0,0,0|2,0,1]=4 53 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,0,0|1,0,0]=2 55 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|1,0,1]=3 56 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|1,1,1]=4 57 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,1|1,0,1]=3 58 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,1|2,0,1]=4 59 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,1|1,0,0]=2 60 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,1|0,1,0]=2 61 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,1|2,0,1]=4 62 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,0,1|1,1,1]=4 63 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,1|2,0,1]=4 64 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,1|3,0,0]=4 65 B6R0.2 N=C(N)CC(=N)N S262242 [0,0,0,0,0,1|3,0,0]=4 66 B6R0.2 N=C(N)NC(=O)N S414786 [0,0,0,0,0,1|2,0,0]=3 67 B6R0.2 N=C(N)NC(=O)N S414980 [0,0,0,0,0,1|2,0,0]=3 68 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,1|1,0,0]=2 69 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,0,1|3,0,0]=4 70 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|0,0,2]=4 71 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,1]=4 72 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,1]=3 73 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,1]=3 74 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 75 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|0,0,2]=4 77 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.1 C=COC(=O)C S458201 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.1 CC(=O)/C=C\N S312274 [1,1,0,0,0,0|0,0,0]=2 80 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|0,0,1]=3 81 B5R0.1 CCNC(=N)N PH018983 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.1 CCOC(=S)N PH003667 [1,1,0,0,0,0|0,1,1]=4 83 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|0,0,1]=3 84 B5R0.1 COCC(=N)N CBR01671 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.1 CONC(=O)N S802999 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.1 CSCC(=N)N OTV000870 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.1 N=C(N)CCO PH014361 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.1 NCCC(=O)N CDS000027 [1,1,0,0,0,0|0,0,1]=3 90 B5R0.1 O=C(O)/C=C/Cl R426903 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.1 O=C(O)/C=C\I PH010791 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.3 Br/C=C(\Br)/CBr S53202 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|0,1,1]=4 95 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,2]=4 97 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|1,0,0]=3 99 B5R0.3 CSC(=S)NN PH008635 [1,1,0,0,0,0|1,1,0]=4 100 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [1,1,0,0,0,0|2,0,0]=4 101 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,1|1,0,1]=4 102 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,0,0,0,1|1,0,1]=4 103 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,1,0,0,0,1|2,0,0]=4 104 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,1,0,0,0,1|1,0,0]=3 105 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,1|0,0,0]=2 106 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,1|1,0,1]=4 107 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,1|1,0,0]=3 108 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,1|1,0,1]=4 109 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,1|1,0,0]=3 110 B7R0.2 COC(=O)NC(=O)N S876178 [0,1,0,0,0,1|0,0,0]=2 111 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,1,0,0,0,1|0,1,0]=3 112 B7R0.2 CSC(=S)NC(=S)N PH008773 [0,1,0,0,0,1|0,2,0]=4 113 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,1|0,0,2]=4 114 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,1,0,0,0,1|0,0,0]=2 115 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,1,0,0,0,1|1,0,0]=3 116 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,0,1|2,0,0]=4 117 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,0,1|2,0,0]=4 118 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,1|2,0,0]=4 119 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,1|1,0,0]=3 120 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,0,1|0,0,2]=4 121 B7R0.16 NC(=O)C(=C(Cl)Cl)Cl PH002333 [0,1,0,0,0,1|2,0,0]=4 122 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,0,1|2,0,0]=4 123 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,0,1|1,0,1]=4 124 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 125 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|2,0,0]=4 132 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.10 CNC(=S)C(=S)NC S346977 [0,2,0,0,0,0|0,2,0]=4 135 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.10 COC(=O)C(=O)NN PH011621 [0,2,0,0,0,0|0,0,0]=2 138 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|0,1,1]=4 139 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.14 CC(C)(C)C(=O)NN CDS004742 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,2,0,0,0,0|0,0,2]=4 142 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|1,0,1]=4 143 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.15 N#C/C(=C/[O-])/C(=O)N S883859 [0,2,0,0,0,0|0,0,2]=4 146 B7R0.15 N#C/C(=N\[O-])/C(=O)N R364738 [0,2,0,0,0,0|0,0,2]=4 147 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|0,1,1]=4 148 B7R1.2 CC1=CSC(=N1)N S366536 [0,0,0,1,0,1|1,1,0]=4 149 B7R1.2 CC1=NC(=NO1)N CBR00048 [0,0,0,1,0,1|1,0,1]=4 150 B7R1.2 CC1=NN=C(N1)N CDS003576 [0,0,0,1,0,1|2,0,0]=4 151 B7R1.2 CC1=NN=C(O1)N PH010741 [0,0,0,1,0,1|2,0,0]=4 152 B7R1.2 CC1=NNC(=C1)N CDS004036 [0,0,0,1,0,1|2,0,0]=4 153 B7R1.2 CC1=NNC(=N1)N CDS020216 [0,0,0,1,0,1|2,0,0]=4 154 B7R1.2 NC1=CC(=O)N=N1 S561037 [0,0,0,1,0,1|2,0,0]=4 155 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,1|2,0,0]=4 156 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,1,0,1|2,0,0]=4 157 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,1,0,1|1,0,1]=4 158 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,1|1,0,1]=4 159 B7R1.4 CC1=C(C=NN1)N CBR02396 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.4 CC1=NNC=C1I BML00217 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|0,0,2]=4 167 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,1]=4 169 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|1,0,1]=4 173 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,2|1,0,0]=3 174 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,2|1,0,0]=3 175 B7R0.6 C=C(C)CSC(=N)N PH012545 [0,0,0,0,0,2|2,0,0]=4 176 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,2|2,0,0]=4 177 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,2|1,0,0]=3 178 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,2|1,0,1]=4 179 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,2|1,0,0]=3 180 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,2|1,0,0]=3 181 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,2|1,1,0]=4 182 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,2|2,0,0]=4 183 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,2|2,0,0]=4