0 B10R1.66 CC(=O)OCC1=CC=CO1 F14839 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.66 CC(=O)OC[C@H]1CCCO1 F16574 [0,0,0,0,0,0|0,0,4]=4 2 B10R1.66 CC(=O)\C=C\C1=CC=CO1 D90647 [0,0,0,0,0,0|1,0,1]=2 3 B10R1.66 CC(=O)\C=C\C1=CC=CS1 F52717 [0,0,0,0,0,0|1,1,1]=3 4 B10R1.66 CC(C)SCC1=CC=CO1 D90686 [0,0,0,0,0,0|1,1,1]=3 5 B10R1.66 NC(=S)NCC1=CC=CO1 D85860 [0,0,0,0,0,0|2,1,0]=3 6 B10R1.66 O=C(O)CCC1=CC=CO1 68597 [0,0,0,0,0,0|2,0,0]=2 7 B10R1.66 O=C(O)CCC1=CNC=N1 78777 [0,0,0,0,0,0|4,0,0]=4 8 B10R1.66 O=C(O)CCC1=CSC=C1 W13262 [0,0,0,0,0,0|4,0,0]=4 9 B10R1.66 O=C(O)CCN1C=CC=C1 30775 [0,0,0,0,0,0|4,0,0]=4 10 B10R1.66 O=C(O)\C=C/C1=CC=CS1 A10226 [0,0,0,0,0,0|2,1,1]=4 11 B10R1.66 O=C(O)\C=C\C1=CC=CO1 75613 [0,0,0,0,0,0|2,0,1]=3 12 B10R1.66 O=C(O)\C=C\C1=CC=CO1 P20225 [0,0,0,0,0,0|2,0,1]=3 13 B10R1.66 O=C(O)\C=C\C1=CC=CS1 33961 [0,0,0,0,0,0|2,1,1]=4 14 B9R1.12 CCCCC1=CC=CO1 D88935 [1,0,0,0,0,0|1,0,1]=3 15 B9R1.12 CCCCC1=CC=CS1 F15458 [1,0,0,0,0,0|1,1,1]=4 16 B9R1.12 CCNCC1=CC=CS1 29339 [1,0,0,0,0,0|1,1,1]=4 17 B9R1.12 CCOCC1=CC=CO1 O10522 [1,0,0,0,0,0|0,0,1]=2 18 B9R1.12 CSSCC1=CC=CO1 D90679 [1,0,0,0,0,0|1,1,0]=3 19 B9R1.12 O=C\C=C\C1=CC=CO1 O10885 [1,0,0,0,0,0|1,0,1]=3 20 B11R1.25 CCC(=O)SCC1=CC=CO1 D90683 [0,1,0,0,0,0|0,1,0]=2 21 B11R1.25 COC(=O)\C=C\C1=CC=CS1 W12254 [0,1,0,0,0,0|1,1,1]=4 22 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O 78197 [0,1,0,0,0,0|2,0,0]=3 23 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O A50409 [0,1,0,0,0,0|2,0,0]=3 24 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O 66654 [0,1,0,0,0,0|2,1,0]=4 25 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O A50245 [0,1,0,0,0,0|2,1,0]=4 26 B11R1.77 N[C@@H](CC(=O)O)C1=CC=CS1 31207 [0,1,0,0,0,0|2,1,0]=4 27 B9R0.2 CC=CC=CCOC(C)=O D94527 [0,0,1,0,0,0|1,0,0]=2 28 B9R0.2 CC\C=C/CCOC(C)=O D88345 [0,0,1,0,0,0|1,0,2]=4 29 B9R1.13 CC(=O)NC1=CSC=C1 30787 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.13 CC(=O)NC1=NC=CS1 AC7947 [0,0,0,0,1,0|2,1,0]=4 31 B9R1.13 CC(=O)NC1=NNC=C1 29160 [0,0,0,0,1,0|3,0,0]=4 32 B9R1.13 C[C@H](O)CC1=CC=CO1 31846 [0,0,0,0,1,0|0,0,2]=3 33 B9R1.13 NC(=O)CC1=CC=CS1 D85917 [0,0,0,0,1,0|1,1,0]=3 34 B9R1.13 O=C(Cl)CC1=CC=CS1 D78176 [0,0,0,0,1,0|1,1,0]=3 35 B9R1.13 O=C(O)CC1=CC=CS1 P10011 [0,0,0,0,1,0|1,1,0]=3 36 B9R1.13 O=C(O)CC1=CN=CN1 76838 [0,0,0,0,1,0|3,0,0]=4 37 B9R1.13 O=C(O)CC1=CNC=N1 62600 [0,0,0,0,1,0|3,0,0]=4 38 B9R1.13 O=C(O)CC1=CSC=C1 23025 [0,0,0,0,1,0|3,0,0]=4 39 B9R1.13 O=C(O)CC1=CSC=N1 30725 [0,0,0,0,1,0|3,0,0]=4 40 B9R1.13 O=C(O)CC1=NNC=C1 82858 [0,0,0,0,1,0|3,0,0]=4 41 B9R1.13 O=C(O)CN1C=CC=N1 CL3510 [0,0,0,0,1,0|3,0,0]=4 42 B11R1.91 CC(=N)SCC1=CC=CC=C1 77568 [0,0,0,0,0,1|2,1,0]=4 43 B11R1.91 CC(=O)CCC1=CC=CC=C1 P17497 [0,0,0,0,0,1|2,0,0]=3 44 B11R1.91 CC(=O)COC1=CC=CC=C1 34157 [0,0,0,0,0,1|3,0,0]=4 45 B11R1.91 CC(=O)NCC1=CC=CC=C1 D70359 [0,0,0,0,0,1|2,0,0]=3 46 B11R1.91 CC(=O)NNC1=CC=CC=C1 F11205 [0,0,0,0,0,1|3,0,0]=4 47 B11R1.91 CC(=O)OCC1=NC=CC=C1 C13980 [0,0,0,0,0,1|1,0,0]=2 48 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 D70186 [0,0,0,0,0,1|2,0,1]=4 49 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 D70528 [0,0,0,0,0,1|2,0,1]=4 50 B11R1.91 NC(=O)CCC1=CC=CC=C1 S11404 [0,0,0,0,0,1|3,0,0]=4 51 B11R1.91 NC(=O)NCC1=CC=CC=C1 67608 [0,0,0,0,0,1|3,0,0]=4 52 B11R1.91 NC(=O)OCC1=CC=CC=C1 11833 [0,0,0,0,0,1|2,0,0]=3 53 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 78923 [0,0,0,0,0,1|3,0,0]=4 54 B11R1.91 O=C(O)CCC1=CC=CC=C1 65006 [0,0,0,0,0,1|3,0,0]=4 55 B11R1.91 O=C(O)CCC1=CC=NC=C1 78791 [0,0,0,0,0,1|3,0,0]=4 56 B11R1.91 O=C(O)CCC1=CN=CC=C1 A10240 [0,0,0,0,0,1|3,0,0]=4 57 B11R1.91 O=C(O)CCC1=NC=CC=C1 S11406 [0,0,0,0,0,1|3,0,0]=4 58 B11R1.172 O=C(O)CCCC1=CC=CS1 28818 [0,0,0,0,0,1|2,1,0]=4 59 B8R1.8 CCCC1=CC=CS1 F17557 [2,0,0,0,0,0|0,1,1]=4 60 B8R1.8 CNCC1=CC=CO1 74988 [2,0,0,0,0,0|1,0,0]=3 61 B8R1.8 CNCC1=CC=CS1 27064 [2,0,0,0,0,0|1,1,0]=4 62 B8R1.8 CNCC1=CC=CS1 76689 [2,0,0,0,0,0|1,1,0]=4 63 B8R1.8 CSCC1=CC=CO1 D90650 [2,0,0,0,0,0|0,1,0]=3 64 B8R1.8 NCCC1=CC=CO1 51136 [2,0,0,0,0,0|1,0,1]=4 65 B10R1.11 CCOC(=O)C1=CC=CO1 H11621 [1,1,0,0,0,0|0,0,2]=4 66 B10R1.16 CC1=CC=C(CCC=O)O1 D82231 [1,1,0,0,0,0|1,0,0]=3 67 B10R1.16 CC1=CC=C(\C=C\C=O)O1 D70700 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.21 CCCCCC1=CC=CO1 H11330 [1,1,0,0,0,0|1,0,1]=4 69 B10R1.21 [NH3+]CCSCC1=CC=CO1 D90669 [1,1,0,0,0,0|0,1,1]=4 70 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 A50311 [0,1,0,0,1,0|1,1,0]=4 71 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 D83264 [0,1,0,0,1,0|1,1,0]=4 72 B10R1.54 CC1=NOC(CC(=O)O)=C1 73992 [0,1,0,0,1,0|2,0,0]=4 73 B10R1.54 O=C(O)CC1=CC(Br)=CS1 D97326 [0,1,0,0,1,0|1,1,0]=4 74 B10R1.54 O=C(O)CC1=CC=C(Cl)S1 71335 [0,1,0,0,1,0|1,1,0]=4 75 B12R1.21 CC(=O)CCC1=CC=C(C)C=C1 32309 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 D70581 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.21 CC(=O)NCC1=CC=C(Br)C=C1 C78568 [0,1,0,0,0,1|2,0,0]=4 78 B12R1.21 CC(=O)OCC1=CC=C(C)C=C1 D97438 [0,1,0,0,0,1|1,0,0]=3 79 B12R1.21 CC(=O)OCC1=CC=C(Cl)C=C1 C10410 [0,1,0,0,0,1|1,0,0]=3 80 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 AB6137 [0,1,0,0,0,1|1,0,1]=4 81 B12R1.27 COC(=O)CCC1=CC=CC=C1 AC8659 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.27 COC(=O)CCC1=CN=CC=C1 D94758 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.27 NCC(=O)NCC1=CC=CC=C1 D97353 [0,1,0,0,0,1|2,0,0]=4 84 B12R1.27 NCC(=O)NCC1=CC=CC=C1 F21128 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.27 NCC(=O)OCC1=CC=CC=C1 20050 [0,1,0,0,0,1|1,0,0]=3 86 B12R1.27 NCC(=O)OCC1=CC=CC=C1 FD21614 [0,1,0,0,0,1|1,0,0]=3 87 B12R1.27 NCC(=O)OCC1=CC=CC=C1 FD21621 [0,1,0,0,0,1|1,0,0]=3 88 B12R1.27 NNC(=O)OCC1=CC=CC=C1 C93486 [0,1,0,0,0,1|2,0,0]=4 89 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 P19617 [0,1,0,0,0,1|1,0,0]=3 90 B12R1.27 O=C(CCl)NCC1=CC=CC=C1 S11886 [0,1,0,0,0,1|2,0,0]=4 91 B12R1.27 O=C(CCl)OCC1=CC=CC=C1 76813 [0,1,0,0,0,1|1,0,0]=3 92 B12R1.27 O=C(CO)OCC1=CC=CC=C1 AB8174 [0,1,0,0,0,1|1,0,0]=3 93 B12R1.27 O=C(CS)OCC1=CC=CC=C1 D96019 [0,1,0,0,0,1|1,0,0]=3 94 B12R1.27 O=C(NO)OCC1=CC=CC=C1 70490 [0,1,0,0,0,1|2,0,0]=4 95 B12R1.107 CC(=O)N[C@@H](C)C1=CC=CC=C1 AC2474 [0,1,0,0,0,1|2,0,0]=4 96 B12R1.107 CC(=O)N[C@@H](C)C1=CC=CC=C1 C11678 [0,1,0,0,0,1|2,0,0]=4 97 B12R1.105 CC(=O)OCCN1C=C(Br)C=N1 AC3222 [0,1,0,0,0,1|2,0,0]=4 98 B12R1.130 CC(=O)OCCC1=C(C)N=CS1 D91541 [0,1,0,0,0,1|1,1,0]=4 99 B12R1.264 C=C(C)C(=O)OCC1=CC=CO1 H10790 [0,1,0,0,0,1|1,0,0]=3 100 B12R1.15 COC(=O)CC(=O)C1=CC=CO1 30782 [0,2,0,0,0,0|1,0,1]=4 101 B12R1.59 CC(=O)OCC1=CC=C(C=O)O1 67746 [0,2,0,0,0,0|0,0,0]=2 102 B12R1.870 CC(=O)OCC1=C(Br)C(C)=NO1 F13026 [0,2,0,0,0,0|1,0,0]=3 103 B10R1.18 CC(=O)OC1=CC=CC=C1 D88203 [0,0,1,1,0,0|1,0,1]=4 104 B10R1.18 CC(=O)OC1=CN=CC=C1 D88394 [0,0,1,1,0,0|1,0,1]=4 105 B10R1.61 CC(=O)C1=C(O)C=CC=C1 D70588 [0,0,1,1,0,0|1,0,1]=4 106 B10R1.113 CC(=O)C1=CC(O)=CC=C1 44505 [0,0,1,1,0,0|1,0,1]=4 107 B10R2.32 O=C1CCC2=C1C=CS2 94514 [1,0,0,1,0,0|1,1,0]=4 108 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 75897 [0,0,0,1,0,1|2,0,0]=4 109 B12R2.24 O=C1CC2=C(C=CC=C2)CO1 71053 [0,0,0,1,0,1|1,0,0]=3 110 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 22566 [0,0,0,1,0,1|2,0,0]=4 111 B12R2.2383 C1=COC(COC[C@H]2CO2)=C1 C11343 [0,0,0,1,0,1|0,0,2]=4 112 B8R1.7 CC(=O)C1=CC=CN1 F14878 [0,0,0,0,2,0|1,0,0]=3 113 B8R1.7 CC(=O)C1=CC=CO1 55774 [0,0,0,0,2,0|0,0,0]=2 114 B8R1.7 CC(=O)C1=CC=CS1 W18336 [0,0,0,0,2,0|0,1,0]=3 115 B8R1.7 CC(=O)C1=CCC=C1 TD8050 [0,0,0,0,2,0|1,0,1]=4 116 B8R1.7 CC(=O)C1=CNC=C1 30137 [0,0,0,0,2,0|2,0,0]=4 117 B8R1.7 CC(=O)C1=CNC=N1 50330 [0,0,0,0,2,0|2,0,0]=4 118 B8R1.7 CC(=O)C1=COC=C1 N12485 [0,0,0,0,2,0|2,0,0]=4 119 B8R1.7 CC(=O)C1=CSC=C1 50448 [0,0,0,0,2,0|2,0,0]=4 120 B8R1.7 CC(=O)C1=CSC=N1 23438 [0,0,0,0,2,0|2,0,0]=4 121 B8R1.7 CC(=O)C1=NC=CN1 50314 [0,0,0,0,2,0|2,0,0]=4 122 B8R1.7 CC(=O)C1=NC=CS1 F11223 [0,0,0,0,2,0|1,1,0]=4 123 B8R1.7 CC(=O)C1=NNC=C1 36103 [0,0,0,0,2,0|2,0,0]=4 124 B8R1.7 CC(=O)C1=NNC=C1 D94907 [0,0,0,0,2,0|2,0,0]=4 125 B8R1.7 CC(=O)N1C=CC=N1 65440 [0,0,0,0,2,0|2,0,0]=4 126 B8R1.7 CC(C)=C1C=CC=C1 A10651 [0,0,0,0,2,0|2,0,0]=4 127 B8R1.7 C[C@H](O)C1=CC=CO1 C74444 [0,0,0,0,2,0|0,0,2]=4 128 B8R1.7 NC(=O)C1=CC=CN1 D83540 [0,0,0,0,2,0|2,0,0]=4 129 B8R1.7 NC(=O)C1=CC=CO1 A51100 [0,0,0,0,2,0|1,0,0]=3 130 B8R1.7 NC(=O)C1=CC=CS1 D85795 [0,0,0,0,2,0|1,1,0]=4 131 B8R1.7 NC(=O)C1=NC=CO1 74132 [0,0,0,0,2,0|2,0,0]=4 132 B8R1.7 O=C(Cl)C1=CC=CS1 D78154 [0,0,0,0,2,0|1,1,0]=4 133 B8R1.7 O=C(Cl)C1=CC=NO1 D82349 [0,0,0,0,2,0|2,0,0]=4 134 B8R1.7 O=C(O)C1=CC=CN1 33105 [0,0,0,0,2,0|2,0,0]=4 135 B8R1.7 O=C(O)C1=CC=CS1 D70571 [0,0,0,0,2,0|1,1,0]=4 136 B8R1.7 O=C(O)C1=CC=NO1 28558 [0,0,0,0,2,0|2,0,0]=4 137 B8R1.7 O=C(O)C1=CN=CO1 80167 [0,0,0,0,2,0|2,0,0]=4 138 B8R1.7 O=C([O-])C1=CC=CS1 F16481 [0,0,0,0,2,0|1,1,0]=4 139 B8R1.7 O=C([O-])C1=CC=CS1 H10133 [0,0,0,0,2,0|1,1,0]=4 140 B8R1.7 O=C([O-])C1=NC=CO1 57409 [0,0,0,0,2,0|2,0,0]=4 141 B10R1.17 C=COCC1=CC=CC=C1 P11489 [1,0,0,0,0,1|1,0,1]=4 142 B10R1.17 CCOCC1=CC=CC=C1 F30115 [1,0,0,0,0,1|1,0,1]=4 143 B10R1.17 O=CCCC1=CC=CC=C1 C10629 [1,0,0,0,0,1|2,0,0]=4 144 B10R1.17 O=CNCC1=CC=CC=C1 D72481 [1,0,0,0,0,1|2,0,0]=4 145 B10R1.17 O=COCC1=CC=CC=C1 D70183 [1,0,0,0,0,1|1,0,0]=3 146 B12R1.252 CC(=O)COCC1=CC=CC=C1 11068 [0,0,0,0,0,2|1,0,0]=3 147 B12R1.252 CC(=O)NCCC1=CC=CC=C1 28552 [0,0,0,0,0,2|2,0,0]=4 148 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 FD7227 [0,0,0,0,0,2|2,0,0]=4 149 B12R1.252 O=C(O)COCC1=CC=CC=C1 53674 [0,0,0,0,0,2|2,0,0]=4