0 B10R1.66 C1=C(NC=N1)CCC(=O)O I165812 [0,0,0,0,0,0|4,0,0]=4 1 B10R1.66 C1=CN(C=C1)CCC(=O)O D304839 [0,0,0,0,0,0|4,0,0]=4 2 B10R1.66 C1=COC(=C1)C=CC(=O)O F103094 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.66 C1=COC(=C1)C=C[N+](=O)[O-] F186106 [0,0,0,0,0,0|3,0,1]=4 4 B10R1.66 C1=COC(=C1)CCC(=O)O F188394 [0,0,0,0,0,0|2,0,0]=2 5 B10R1.66 C1=COC(=C1)CNC(=O)N F339428 [0,0,0,0,0,0|2,0,0]=2 6 B10R1.66 C1=CSC(=C1)C=CC(=O)O T124452 [0,0,0,0,0,0|2,1,1]=4 7 B10R1.66 C1=CSC(=C1)C=CC(=O)O T162810 [0,0,0,0,0,0|2,1,1]=4 8 B10R1.66 C1=CSC(=C1)CCC(=O)O T472520 [0,0,0,0,0,0|2,1,0]=3 9 B10R1.66 CC(=O)C=CC1=CC=CO1 F156707 [0,0,0,0,0,0|1,0,1]=2 10 B10R1.66 CC(=O)OCC1=CC=CO1 F116599 [0,0,0,0,0,0|0,1,0]=1 11 B10R1.66 CC(=O)SCC1=CC=CO1 F103056 [0,0,0,0,0,0|0,0,0]=0 12 B10R1.66 CC(C)SCC1=CC=CO1 F133262 [0,0,0,0,0,0|1,0,1]=2 13 B9R1.12 C1=COC(=C1)C=CC=O F103082 [1,0,0,0,0,0|1,0,1]=3 14 B9R1.12 C1=COC(=C1)CN=C=O B301379 [1,0,0,0,0,0|1,0,1]=3 15 B9R1.12 C1=COC(=C1)CSC=O S161330 [1,0,0,0,0,0|0,0,0]=1 16 B9R1.12 CCCCC1=CC=CO1 B152372 [1,0,0,0,0,0|1,0,1]=3 17 B9R1.12 CCCCC1=CC=CS1 N189024 [1,0,0,0,0,0|1,1,1]=4 18 B9R1.12 CSSCC1=CC=CO1 F103101 [1,0,0,0,0,0|1,0,0]=2 19 B11R1.25 CCC(=O)SCC1=CC=CO1 F464899 [0,1,0,0,0,0|0,0,0]=1 20 B11R1.25 CCC(=O)SCC1=CC=CO1 S161331 [0,1,0,0,0,0|0,0,0]=1 21 B11R1.35 C1=COC(=C1)CC(C(=O)O)N H356423 [0,1,0,0,0,0|2,0,0]=3 22 B11R1.35 C1=CSC(=C1)CC(C(=O)O)N T135712 [0,1,0,0,0,0|2,1,0]=4 23 B11R1.35 C1=CSC(=C1)CC(C(=O)O)N T464847 [0,1,0,0,0,0|2,1,0]=4 24 B9R0.2 CC=CC=CCOC(=O)C I131995 [0,0,1,0,0,0|1,1,0]=3 25 B9R1.13 C1=C(NC=N1)CC(=O)O H589780 [0,0,0,0,1,0|3,0,0]=4 26 B9R1.13 C1=C(NC=N1)CC(=O)O I134619 [0,0,0,0,1,0|3,0,0]=4 27 B9R1.13 C1=C(NC=N1)CC(=O)[O-] B301304 [0,0,0,0,1,0|3,0,0]=4 28 B9R1.13 C1=CN(N=C1)CC(=O)O H293813 [0,0,0,0,1,0|3,0,0]=4 29 B9R1.13 C1=CN(N=C1)CC(=O)O H332530 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.13 C1=CSC(=C1)CC(=O)Cl T107389 [0,0,0,0,1,0|1,1,0]=3 31 B9R1.13 C1=CSC(=C1)CC(=O)N T338182 [0,0,0,0,1,0|1,1,0]=3 32 B9R1.13 C1=CSC(=C1)CC(=O)O T113850 [0,0,0,0,1,0|1,1,0]=3 33 B9R1.13 C1=CSC=C1CC(=O)O T162811 [0,0,0,0,1,0|3,0,0]=4 34 B9R1.13 CC(=O)NC1=NC=CS1 A151213 [0,0,0,0,1,0|2,1,0]=4 35 B11R1.91 C1=CC(=CN=C1)CCC(=O)O P136290 [0,0,0,0,0,1|3,0,0]=4 36 B11R1.91 C1=CC=C(C=C1)CCC(=O)Cl P101406 [0,0,0,0,0,1|3,0,0]=4 37 B11R1.91 C1=CC=C(C=C1)CCC(=O)N P160460 [0,0,0,0,0,1|3,0,0]=4 38 B11R1.91 C1=CC=C(C=C1)CCC(=O)O P109276 [0,0,0,0,0,1|3,0,0]=4 39 B11R1.91 C1=CC=C(C=C1)CCC(=O)O P109277 [0,0,0,0,0,1|3,0,0]=4 40 B11R1.91 C1=CC=C(C=C1)CCC(=O)O P424323 [0,0,0,0,0,1|3,0,0]=4 41 B11R1.91 C1=CC=C(C=C1)CNC(=O)N B136656 [0,0,0,0,0,1|3,0,0]=4 42 B11R1.91 C1=CC=C(C=C1)COC(=O)Cl B105737 [0,0,0,0,0,1|2,1,0]=4 43 B11R1.91 C1=CC=C(C=C1)COC(=O)N B152709 [0,0,0,0,0,1|2,1,0]=4 44 B11R1.91 C1=CC=C(C=C1)CSC(=N)N B105227 [0,0,0,0,0,1|3,0,0]=4 45 B11R1.91 C1=CC=NC(=C1)CCC(=O)O P167476 [0,0,0,0,0,1|3,0,0]=4 46 B11R1.91 C1=CN=CC=C1CCC(=O)O P171257 [0,0,0,0,0,1|3,0,0]=4 47 B11R1.91 CC(=O)C#CC1=CC=CC=C1 P160127 [0,0,0,0,0,1|2,0,1]=4 48 B11R1.91 CC(=O)C=CC1=CC=CC=C1 P111783 [0,0,0,0,0,1|2,0,1]=4 49 B11R1.91 CC(=O)C=CC1=CC=CC=C1 P111784 [0,0,0,0,0,1|2,0,1]=4 50 B11R1.91 CC(=O)C=CC1=CC=CC=C1 T121970 [0,0,0,0,0,1|2,0,1]=4 51 B11R1.91 CC(=O)CCC1=CC=CC=C1 P106914 [0,0,0,0,0,1|2,0,0]=3 52 B11R1.91 CC(=O)COC1=CC=CC=C1 P160134 [0,0,0,0,0,1|3,0,0]=4 53 B11R1.91 CC(=O)NCC1=CC=CC=C1 N159297 [0,0,0,0,0,1|2,0,0]=3 54 B11R1.91 CC(=O)NNC1=CC=CC=C1 A100226 [0,0,0,0,0,1|3,0,0]=4 55 B11R1.91 CC(=O)OCC1=CC=CC=C1 B109251 [0,0,0,0,0,1|1,1,0]=3 56 B11R1.91 CC(=O)OCC1=CC=CC=C1 B109253 [0,0,0,0,0,1|1,1,0]=3 57 B11R1.172 C1=CSC(=C1)CCCC(=O)O T472466 [0,0,0,0,0,1|2,1,0]=4 58 B11R1.172 CC(=O)NCCC1=CN=CN1 N340451 [0,0,0,0,0,1|3,0,0]=4 59 B8R1.8 CCCC1=CC=CO1 P160277 [2,0,0,0,0,0|0,0,1]=3 60 B8R1.8 CCCC1=CC=CS1 P167542 [2,0,0,0,0,0|0,1,1]=4 61 B8R1.8 CNCC1=CC=CO1 I170508 [2,0,0,0,0,0|1,0,0]=3 62 B8R1.8 CSCC1=CC=CO1 F102908 [2,0,0,0,0,0|0,0,0]=2 63 B10R1.11 C=CCC(C1=CC=CO1)O F404484 [1,1,0,0,0,0|1,0,1]=4 64 B10R1.16 CC1=CC=C(O1)CCC=O M157833 [1,1,0,0,0,0|1,0,0]=3 65 B10R1.21 C1=COC(=C1)CSCCN F156651 [1,1,0,0,0,0|0,0,1]=3 66 B10R1.21 CCCCCC1=CC=CO1 P103007 [1,1,0,0,0,0|1,0,1]=4 67 B10R1.54 C1=C(SC=C1Br)CC(=O)O B167698 [0,1,0,0,1,0|1,1,0]=4 68 B10R1.54 CC1=CC=C(O1)CN(C)C N159188 [0,1,0,0,1,0|2,0,0]=4 69 B10R1.54 CC1=NOC(=C1)CC(=O)O M168294 [0,1,0,0,1,0|2,0,0]=4 70 B10R1.64 CC1=C(C=CO1)SC(=O)C M103574 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.21 CC(=O)CCC1=CC=C(C=C1)O H156889 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.21 CC1=CC=C(C=C1)COC(=O)C M117867 [0,1,0,0,0,1|1,1,0]=4 73 B12R1.27 C1=CC=C(C=C1)CNC(=O)CCl C169076 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.27 C1=CC=C(C=C1)COC(=O)CBr B104541 [0,1,0,0,0,1|1,1,0]=4 75 B12R1.27 C1=CC=C(C=C1)COC(=O)CCl B152737 [0,1,0,0,0,1|1,1,0]=4 76 B12R1.27 C1=CC=C(C=C1)COC(=O)CN G100449 [0,1,0,0,0,1|1,1,0]=4 77 B12R1.27 C1=CC=C(C=C1)COC(=O)CN G105480 [0,1,0,0,0,1|1,1,0]=4 78 B12R1.27 C1=CC=C(C=C1)COC(=O)CO B135438 [0,1,0,0,0,1|1,1,0]=4 79 B12R1.27 CCC(=O)OCC1=CC=CC=C1 B151869 [0,1,0,0,0,1|1,1,0]=4 80 B12R1.27 COC(=O)CCC1=CC=CC=C1 M103601 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.27 COC(=O)CCC1=CC=CC=C1 M140616 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.107 CC(C1=CC=CC=C1)NC(=O)C D303544 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.107 CC(C1=CC=CC=C1)OC(=O)C P195955 [0,1,0,0,0,1|1,1,0]=4 84 B12R1.59 CC(=O)OCC1=CC=C(O1)C=O A151025 [0,2,0,0,0,0|0,1,0]=3 85 B10R1.18 CC(=O)SC1=CC=CC=C1 P101831 [0,0,1,1,0,0|1,0,1]=4 86 B10R1.61 CC(=O)C1=CC=CC=C1O H106327 [0,0,1,1,0,0|1,0,1]=4 87 B10R1.61 CC(=O)C1=CC=CC=C1O H420837 [0,0,1,1,0,0|1,0,1]=4 88 B10R1.113 CC(=O)C1=CC(=CC=C1)O H106329 [0,0,1,1,0,0|1,0,1]=4 89 B12R2.24 C1C2=CC=CC=C2COC1=O I138843 [0,0,0,1,0,1|1,1,0]=4 90 B12R2.24 C1CC2=CC=CC=C2CC1=O T107488 [0,0,0,1,0,1|2,0,0]=4 91 B8R1.7 C1=C(OC=N1)C(=O)O O138079 [0,0,0,0,2,0|2,0,0]=4 92 B8R1.7 C1=C(ON=C1)C(=O)Cl I469461 [0,0,0,0,2,0|2,0,0]=4 93 B8R1.7 C1=C(ON=C1)C(=O)O I121616 [0,0,0,0,2,0|2,0,0]=4 94 B8R1.7 C1=CNC(=C1)C(=O)O P106858 [0,0,0,0,2,0|2,0,0]=4 95 B8R1.7 C1=COC(=C1)C(=N)N F356787 [0,0,0,0,2,0|2,0,0]=4 96 B8R1.7 C1=COC(=C1)C(=O)Cl F107848 [0,0,0,0,2,0|1,0,0]=3 97 B8R1.7 C1=COC(=C1)C(=O)N F404495 [0,0,0,0,2,0|1,0,0]=3 98 B8R1.7 C1=COC(=C1)C(=O)O F111223 [0,0,0,0,2,0|1,0,0]=3 99 B8R1.7 C1=COC(=C1)C(=O)O F426656 [0,0,0,0,2,0|1,0,0]=3 100 B8R1.7 C1=CSC(=C1)C(=O)Cl T162807 [0,0,0,0,2,0|1,1,0]=4 101 B8R1.7 C1=CSC(=C1)C(=O)Cl T471243 [0,0,0,0,2,0|1,1,0]=4 102 B8R1.7 C1=CSC(=C1)C(=O)N T162813 [0,0,0,0,2,0|1,1,0]=4 103 B8R1.7 C1=CSC(=C1)C(=O)O T107125 [0,0,0,0,2,0|1,1,0]=4 104 B8R1.7 C1=CSC(=C1)C(=O)[O-] C115572 [0,0,0,0,2,0|1,1,0]=4 105 B8R1.7 CC(=C1C=CC=C1)C D168651 [0,0,0,0,2,0|2,0,0]=4 106 B8R1.7 CC(=O)C1=CC=CN1 A113378 [0,0,0,0,2,0|1,0,0]=3 107 B8R1.7 CC(=O)C1=CC=CO1 F106238 [0,0,0,0,2,0|0,0,0]=2 108 B8R1.7 CC(=O)C1=CC=CS1 A109378 [0,0,0,0,2,0|0,1,0]=3 109 B8R1.7 CC(=O)C1=CC=NN1 H588033 [0,0,0,0,2,0|2,0,0]=4 110 B8R1.7 CC(=O)C1=CN=CN1 A194232 [0,0,0,0,2,0|2,0,0]=4 111 B8R1.7 CC(=O)C1=CNC=C1 A179139 [0,0,0,0,2,0|2,0,0]=4 112 B8R1.7 CC(=O)C1=CSC=C1 A111250 [0,0,0,0,2,0|2,0,0]=4 113 B8R1.7 CC(=O)C1=NC=CS1 A124071 [0,0,0,0,2,0|1,1,0]=4 114 B8R1.7 CC(C1=CC=CO1)O R588542 [0,0,0,0,2,0|0,0,2]=4 115 B8R1.7 CC(C1=CC=CO1)O x170274 [0,0,0,0,2,0|0,0,2]=4 116 B10R1.17 C1=CC=C(C=C1)CCC=O P109695 [1,0,0,0,0,1|2,0,0]=4 117 B10R1.17 C1=CC=C(C=C1)CNC=O N159287 [1,0,0,0,0,1|2,0,0]=4 118 B10R1.17 C1=CC=C(C=C1)COC=O B152855 [1,0,0,0,0,1|1,1,0]=4 119 B12R1.252 CC(=O)COCC1=CC=CC=C1 B168757 [0,0,0,0,0,2|1,1,0]=4 120 B12R1.252 CC(=O)NCCC1=CC=CC=C1 N159423 [0,0,0,0,0,2|2,0,0]=4 121 B12R1.252 CC(=O)OCCC1=CC=CC=C1 P160150 [0,0,0,0,0,2|1,1,0]=4