0 B9R1.12 CCCCC1=CC=CO1 D88935 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.12 CCCCC1=CC=CS1 F15458 [0,0,0,0,0,0|2,1,1]=4 2 B9R1.12 CCNCC1=CC=CS1 29339 [0,0,0,0,0,0|2,1,1]=4 3 B9R1.12 CCOCC1=CC=CO1 O10522 [0,0,0,0,0,0|1,1,1]=3 4 B9R1.12 CSSCC1=CC=CO1 D90679 [0,0,0,0,0,0|2,0,0]=2 5 B9R1.12 NCCCC1=CC=CS1 F20202 [0,0,0,0,0,0|2,1,1]=4 6 B9R1.12 O=C\C=C\C1=CC=CO1 O10885 [0,0,0,0,0,0|1,0,1]=2 7 B9R1.12 OCCCC1=CC=CS1 30464 [0,0,0,0,0,0|1,1,2]=4 8 B8R1.8 CCCC1=CC=CS1 F17557 [1,0,0,0,0,0|1,1,1]=4 9 B8R1.8 CNCC1=CC=CO1 74988 [1,0,0,0,0,0|1,0,1]=3 10 B8R1.8 CNCC1=CC=CS1 27064 [1,0,0,0,0,0|1,1,1]=4 11 B8R1.8 CNCC1=CC=CS1 76689 [1,0,0,0,0,0|1,1,1]=4 12 B8R1.8 CSCC1=CC=CO1 D90650 [1,0,0,0,0,0|0,0,1]=2 13 B8R1.8 N#CCC1=CC=CN1 AC1364 [1,0,0,0,0,0|2,0,1]=4 14 B8R1.8 N#CCC1=CC=CS1 D71260 [1,0,0,0,0,0|1,1,1]=4 15 B8R1.8 NCCC1=CC=CO1 51136 [1,0,0,0,0,0|1,0,1]=3 16 B8R1.8 NCCC1=CC=CS1 28447 [1,0,0,0,0,0|1,1,1]=4 17 B8R1.8 OCCC1=CC=CS1 P10012 [1,0,0,0,0,0|0,1,2]=4 18 B10R1.16 CC1=CC=C(CCC=O)O1 D82231 [0,1,0,0,0,0|1,0,0]=2 19 B10R1.16 CC1=CC=C(\C=C\C=O)O1 D70700 [0,1,0,0,0,0|1,0,1]=3 20 B10R1.21 CCCCCC1=CC=CO1 H11330 [0,1,0,0,0,0|2,0,1]=4 21 B10R1.21 O=C=NCCC1=CC=CS1 D95011 [0,1,0,0,0,0|1,1,1]=4 22 B10R1.21 [NH3+]CCSCC1=CC=CO1 D90669 [0,1,0,0,0,0|1,0,1]=3 23 B10R1.66 CC(=O)OCC1=CC=CO1 F14839 [0,1,0,0,0,0|0,1,0]=2 24 B10R1.66 CC(=O)\C=C\C1=CC=CO1 D90647 [0,1,0,0,0,0|1,0,1]=3 25 B10R1.66 CC(=O)\C=C\C1=CC=CS1 F52717 [0,1,0,0,0,0|1,1,1]=4 26 B10R1.66 CC(C)SCC1=CC=CO1 D90686 [0,1,0,0,0,0|1,0,1]=3 27 B10R1.66 NC(=S)NCC1=CC=CO1 D85860 [0,1,0,0,0,0|1,1,0]=3 28 B10R1.66 O=C(O)CCC1=CC=CO1 68597 [0,1,0,0,0,0|1,0,0]=2 29 B10R1.66 O=C(O)CCC1=CNC=N1 78777 [0,1,0,0,0,0|3,0,0]=4 30 B10R1.66 O=C(O)CCC1=CSC=C1 W13262 [0,1,0,0,0,0|3,0,0]=4 31 B10R1.66 O=C(O)CCN1C=CC=C1 30775 [0,1,0,0,0,0|3,0,0]=4 32 B10R1.66 O=C(O)\C=C/C1=CC=CS1 A10226 [0,1,0,0,0,0|1,1,1]=4 33 B10R1.66 O=C(O)\C=C\C1=CC=CO1 75613 [0,1,0,0,0,0|1,0,1]=3 34 B10R1.66 O=C(O)\C=C\C1=CC=CO1 P20225 [0,1,0,0,0,0|1,0,1]=3 35 B10R1.66 O=C(O)\C=C\C1=CC=CS1 33961 [0,1,0,0,0,0|1,1,1]=4 36 B10R2.32 O=C1CCC2=C1C=CS2 94514 [0,0,0,1,0,0|1,1,0]=3 37 B10R2.32 O=C1CCC2=C1SC=C2 26495 [0,0,0,1,0,0|3,0,0]=4 38 B10R1.17 C=COCC1=CC=CC=C1 P11489 [0,0,0,0,0,1|2,1,0]=4 39 B10R1.17 ClCSCC1=CC=CC=C1 D88878 [0,0,0,0,0,1|2,0,1]=4 40 B10R1.17 O=C=NCC1=CC=CC=C1 D91149 [0,0,0,0,0,1|2,0,1]=4 41 B10R1.17 O=CC#CC1=CC=CC=C1 TD1326 [0,0,0,0,0,1|2,0,1]=4 42 B10R1.17 O=CCCC1=CC=CC=C1 C10629 [0,0,0,0,0,1|2,0,0]=3 43 B10R1.17 O=CNCC1=CC=CC=C1 D72481 [0,0,0,0,0,1|2,0,0]=3 44 B10R1.17 O=COCC1=CC=CC=C1 D70183 [0,0,0,0,0,1|1,1,0]=3 45 B10R1.17 O=C\C=C\C1=CC=CC=C1 D72477 [0,0,0,0,0,1|2,0,1]=4 46 B7R1.1 CCC1=CC=CO1 S10154 [2,0,0,0,0,0|0,0,1]=3 47 B7R1.1 CCC1=CC=CS1 D90498 [2,0,0,0,0,0|0,1,1]=4 48 B7R1.1 ClCC1=NC=CO1 24216 [2,0,0,0,0,0|2,0,0]=4 49 B7R1.1 N#CC1=CC=CO1 67660 [2,0,0,0,0,0|1,0,1]=4 50 B7R1.1 NCC1=CC=CN1 24683 [2,0,0,0,0,0|2,0,0]=4 51 B7R1.1 NCC1=CC=CS1 77953 [2,0,0,0,0,0|1,1,0]=4 52 B7R1.1 NCC1=CN=CO1 34684 [2,0,0,0,0,0|2,0,0]=4 53 B7R1.1 NCC1=CN=CO1 38284 [2,0,0,0,0,0|2,0,0]=4 54 B7R1.1 NCC1=NC=CO1 64820 [2,0,0,0,0,0|2,0,0]=4 55 B7R1.1 O=CC1=CC=CN1 61406 [2,0,0,0,0,0|1,0,0]=3 56 B7R1.1 O=CC1=CC=CS1 AC8106 [2,0,0,0,0,0|0,1,0]=3 57 B7R1.1 O=CC1=CCC=C1 F14116 [2,0,0,0,0,0|1,0,1]=4 58 B7R1.1 O=CC1=CN=CN1 30100 [2,0,0,0,0,0|2,0,0]=4 59 B7R1.1 O=CC1=CN=CS1 66596 [2,0,0,0,0,0|1,1,0]=4 60 B7R1.1 O=CC1=CNC=C1 65470 [2,0,0,0,0,0|2,0,0]=4 61 B7R1.1 O=CC1=CNC=N1 CL2201 [2,0,0,0,0,0|2,0,0]=4 62 B7R1.1 O=CC1=COC=C1 61504 [2,0,0,0,0,0|2,0,0]=4 63 B7R1.1 O=CC1=COC=N1 25504 [2,0,0,0,0,0|2,0,0]=4 64 B7R1.1 O=CC1=CSC=C1 24023 [2,0,0,0,0,0|2,0,0]=4 65 B7R1.1 O=CC1=CSC=N1 66630 [2,0,0,0,0,0|2,0,0]=4 66 B7R1.1 O=CC1=NC=CN1 69187 [2,0,0,0,0,0|2,0,0]=4 67 B7R1.1 O=CC1=NC=CO1 64760 [2,0,0,0,0,0|1,0,0]=3 68 B7R1.1 O=CC1=NC=CS1 TD8063 [2,0,0,0,0,0|1,1,0]=4 69 B7R1.1 O=CC1=NNC=C1 BL001484 [2,0,0,0,0,0|2,0,0]=4 70 B7R1.1 OCC1=CC=CS1 P10010 [2,0,0,0,0,0|0,1,1]=4 71 B7R1.1 OCC1=CN=CO1 25731 [2,0,0,0,0,0|1,0,1]=4 72 B7R1.1 OCC1=NC=CO1 50737 [2,0,0,0,0,0|1,0,1]=4 73 B9R0.2 CC=CC=CCOC(C)=O D94527 [0,1,1,0,0,0|1,1,0]=4 74 B9R1.11 CSC(=O)C1=CC=CO1 D91534 [1,1,0,0,0,0|0,0,2]=4 75 B9R1.11 NC[C@H](O)C1=CC=CO1 71472 [1,1,0,0,0,0|1,0,1]=4 76 B9R1.13 C[C@H](O)CC1=CC=CO1 31846 [1,1,0,0,0,0|0,0,2]=4 77 B9R1.13 NC(=O)CC1=CC=CS1 D85917 [1,1,0,0,0,0|0,1,0]=3 78 B9R1.13 O=C(Cl)CC1=CC=CS1 D78176 [1,1,0,0,0,0|0,1,0]=3 79 B9R1.13 O=C(O)CC1=CC=CS1 P10011 [1,1,0,0,0,0|0,1,0]=3 80 B9R1.13 O=C(O)CC1=CN=CN1 76838 [1,1,0,0,0,0|2,0,0]=4 81 B9R1.13 O=C(O)CC1=CNC=N1 62600 [1,1,0,0,0,0|2,0,0]=4 82 B9R1.13 O=C(O)CC1=CSC=C1 23025 [1,1,0,0,0,0|2,0,0]=4 83 B9R1.13 O=C(O)CC1=CSC=N1 30725 [1,1,0,0,0,0|2,0,0]=4 84 B9R1.13 O=C(O)CC1=NNC=C1 82858 [1,1,0,0,0,0|2,0,0]=4 85 B9R1.13 O=C(O)CN1C=CC=N1 CL3510 [1,1,0,0,0,0|2,0,0]=4 86 B11R1.1 O=CCCC1=CC=C(F)C=C1 CL8850 [0,1,0,0,0,1|2,0,0]=4 87 B11R1.17 O=CCCC1=C(F)C=CC=C1 CL8848 [0,1,0,0,0,1|2,0,0]=4 88 B11R1.24 O=CCCC1=CC=CC(Cl)=C1 AB6892 [0,1,0,0,0,1|2,0,0]=4 89 B11R1.28 O=CCCCC1=CC=CC=C1 D71263 [0,1,0,0,0,1|2,0,0]=4 90 B11R1.28 O=CCOCC1=CC=CC=C1 35646 [0,1,0,0,0,1|1,1,0]=4 91 B11R1.91 CC(=N)SCC1=CC=CC=C1 77568 [0,1,0,0,0,1|2,0,0]=4 92 B11R1.91 CC(=O)CCC1=CC=CC=C1 P17497 [0,1,0,0,0,1|2,0,0]=4 93 B11R1.91 CC(=O)NCC1=CC=CC=C1 D70359 [0,1,0,0,0,1|2,0,0]=4 94 B11R1.91 CC(=O)OCC1=NC=CC=C1 C13980 [0,1,0,0,0,1|1,1,0]=4 95 B11R1.91 N=C(N)SCC1=CC=CC=C1 D88650 [0,1,0,0,0,1|2,0,0]=4 96 B11R1.91 NC(=O)CCC1=CC=CC=C1 S11404 [0,1,0,0,0,1|2,0,0]=4 97 B11R1.91 NC(=O)NCC1=CC=CC=C1 67608 [0,1,0,0,0,1|2,0,0]=4 98 B11R1.91 NC(=O)OCC1=CC=CC=C1 11833 [0,1,0,0,0,1|1,1,0]=4 99 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 78923 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.91 O=C(O)CCC1=CC=CC=C1 65006 [0,1,0,0,0,1|2,0,0]=4 101 B11R1.91 O=C(O)CCC1=CC=NC=C1 78791 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.91 O=C(O)CCC1=CN=CC=C1 A10240 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.91 O=C(O)CCC1=NC=CC=C1 S11406 [0,1,0,0,0,1|2,0,0]=4 104 B11R1.77 N[C@@H](CC(=O)O)C1=CC=CS1 31207 [0,2,0,0,0,0|1,1,0]=4 105 B11R1.25 CCC(=O)SCC1=CC=CO1 D90683 [0,2,0,0,0,0|0,0,0]=2 106 B11R1.172 O=C(O)CCCC1=CC=CS1 28818 [0,2,0,0,0,0|1,1,0]=4 107 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O 78197 [0,2,0,0,0,0|1,0,0]=3 108 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O A50409 [0,2,0,0,0,0|1,0,0]=3 109 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O 66654 [0,2,0,0,0,0|1,1,0]=4 110 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O A50245 [0,2,0,0,0,0|1,1,0]=4 111 B9R1.2 O=CC1=CC(O)=CC=C1 P17108 [0,0,1,1,0,0|1,0,1]=4 112 B9R1.5 O=C1C=CC=CC=C1O AC1614 [0,0,1,1,0,0|1,0,1]=4 113 B9R2.3 C1=CC2=C(S1)SC=C2 T72164 [1,0,0,1,0,0|1,1,0]=4 114 B11R2.1 O=C1CCC2=C1C=CC=C2 73679 [0,0,0,1,0,1|2,0,0]=4 115 B11R2.1 O=C1CCC2=C1C=CC=N2 SC1911 [0,0,0,1,0,1|2,0,0]=4 116 B11R2.1 O=C1CCC2=CC=CN=C12 26598 [0,0,0,1,0,1|2,0,0]=4 117 B11R2.1 O=C1NCC2=C1C=CC=C2 SC1218 [0,0,0,1,0,1|2,0,0]=4 118 B11R2.1 O=C1OCC2=C1C=CC=C2 44483 [0,0,0,1,0,1|1,1,0]=4 119 B11R2.1 O=C1OCC2=C1C=CC=N2 FD1331 [0,0,0,1,0,1|1,1,0]=4 120 B11R2.1 O=C1SSC2=C1C=CC=C2 W18739 [0,0,0,1,0,1|2,0,0]=4 121 B11R2.106 O=C1CCCC2=C1C=CN2 71081 [0,1,0,1,0,0|2,0,0]=4 122 B11R2.106 O=C1CCCC2=C1C=CO2 F11159 [0,1,0,1,0,0|1,0,0]=3 123 B11R2.106 O=C1CCCC2=C1C=CS2 60148 [0,1,0,1,0,0|1,1,0]=4 124 B11R2.106 O=C1NC=CC2=C1C=CO2 SC2161 [0,1,0,1,0,0|1,0,1]=4