0 B10R1.66 CC(=O)OCC1=CC=CO1 LT5083 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.66 CC(=O)OCC1CCCO1 JZ1035 [0,0,0,0,0,0|0,0,4]=4 2 B10R1.66 CC(=O)SCC1=CC=CO1 LT5373 [0,0,0,0,0,0|0,1,0]=1 3 B10R1.66 CC(=O)\C=C/C1=CC=CO1 HL3203 [0,0,0,0,0,0|1,0,1]=2 4 B10R1.66 CC(=O)\C=C\C1=CC=CS1 XJ1445 [0,0,0,0,0,0|1,1,1]=3 5 B10R1.66 CC(C)SCC1=CC=CO1 LT5478 [0,0,0,0,0,0|1,1,1]=3 6 B10R1.66 O=C(O)CCC1=CC=CS1 LQ2957 [0,0,0,0,0,0|2,1,0]=3 7 B10R1.66 O=C(O)CCC1=CNC=N1 YH23866 [0,0,0,0,0,0|4,0,0]=4 8 B10R1.66 O=C(O)\C=C\C1=CC=CO1 YH06064 [0,0,0,0,0,0|2,0,1]=3 9 B9R1.12 CSSCC1=CC=CO1 XJ5836 [1,0,0,0,0,0|1,1,0]=3 10 B9R1.12 O=CSCC1=CC=CO1 LT5479 [1,0,0,0,0,0|0,1,0]=2 11 B9R1.12 O=C\C=C\C1=CC=CO1 JZ1034 [1,0,0,0,0,0|1,0,1]=3 12 B11R1.25 CCC(=O)OCC1=CC=CO1 XJ1137 [0,1,0,0,0,0|0,0,0]=1 13 B11R1.25 CCC(=S)OCC1=CC=CO1 LT5719 [0,1,0,0,0,0|0,1,0]=2 14 B11R1.25 COC(=O)CCC1=CC=CN1 RT6367 [0,1,0,0,0,0|2,0,0]=3 15 B11R1.25 COC(=O)CCC1=CC=CS1 RT13132 [0,1,0,0,0,0|1,1,0]=3 16 B11R1.25 COC(=O)CCC1=CNC=N1 RT17517 [0,1,0,0,0,0|3,0,0]=4 17 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O YH66486 [0,1,0,0,0,0|2,1,0]=4 18 B11R1.75 CC(=O)OCC1=CC(C)=NO1 RT14193 [0,1,0,0,0,0|1,0,0]=2 19 B9R0.2 CCC\C=C\COC(C)=O HL2284 [0,0,1,0,0,0|1,0,2]=4 20 B9R0.2 CC\C=C/CCOC(C)=O XJ2549 [0,0,1,0,0,0|1,0,2]=4 21 B9R0.2 C\C=C\C=C\COC(C)=O LQ1809 [0,0,1,0,0,0|1,0,0]=2 22 B9R1.13 CC(=O)CC1=CC=CN1 RT14091 [0,0,0,0,1,0|1,0,0]=2 23 B9R1.13 NC(=O)CC1=CC=CS1 XJ2712 [0,0,0,0,1,0|1,1,0]=3 24 B9R1.13 O=C(Cl)CC1=CC=CS1 LT0592 [0,0,0,0,1,0|1,1,0]=3 25 B9R1.13 O=C(Cl)CC1=CC=CS1 LT5114 [0,0,0,0,1,0|1,1,0]=3 26 B9R1.13 O=C(O)CC1=CC=CS1 LT6659 [0,0,0,0,1,0|1,1,0]=3 27 B9R1.13 O=C(O)CC1=CNC=C1 YH90782 [0,0,0,0,1,0|3,0,0]=4 28 B9R1.13 O=C(O)CC1=CNC=N1 LX2171 [0,0,0,0,1,0|3,0,0]=4 29 B9R1.13 O=C(O)CC1=CSC=C1 LT3139 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.13 O=C(O)CC1=CSC=C1 XJ3177 [0,0,0,0,1,0|3,0,0]=4 31 B9R1.13 O=C(O)CC1=NC=CN1 YH42847 [0,0,0,0,1,0|3,0,0]=4 32 B11R1.91 CC(=O)C#CC1=CC=CC=C1 XJ1968 [0,0,0,0,0,1|2,0,1]=4 33 B11R1.91 CC(=O)CCC1=CC=CC=C1 LQ2231 [0,0,0,0,0,1|2,0,0]=3 34 B11R1.91 CC(=O)NNC1=CC=CC=C1 HL1438 [0,0,0,0,0,1|3,0,0]=4 35 B11R1.91 NC(=O)OCC1=CC=CC=C1 JZ3985 [0,0,0,0,0,1|2,0,0]=3 36 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 RT11201 [0,0,0,0,0,1|3,0,0]=4 37 B8R0.9 C=CC(=O)COC(C)=O RT17537 [1,0,1,0,0,0|0,0,1]=3 38 B8R1.8 CNCC1=CC=NO1 YH59432 [2,0,0,0,0,0|2,0,0]=4 39 B8R1.8 CSCC1=CC=CO1 LT5048 [2,0,0,0,0,0|0,1,0]=3 40 B10R1.21 CCCCCC1=CC=CO1 HL2632 [1,1,0,0,0,0|1,0,1]=4 41 B10R1.64 CN1C=CC=C1CC(=O)O YH46781 [0,1,0,0,1,0|2,0,0]=4 42 B12R1.27 C=C(C=O)OCC1=CC=CC=C1 YH10507 [0,1,0,0,0,1|1,0,1]=4 43 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 HL2281 [0,1,0,0,0,1|1,0,1]=4 44 B12R1.27 CCC(=O)OCC1=CC=CC=C1 LT4168 [0,1,0,0,0,1|1,0,0]=3 45 B12R1.27 COC(=O)CCC1=CC=CN=C1 XJ6488 [0,1,0,0,0,1|2,0,0]=4 46 B12R1.27 COC(=O)OCC1=CC=CC=C1 RT11038 [0,1,0,0,0,1|1,0,0]=3 47 B12R1.27 NCC(=O)OCC1=CC=CC=C1 JZ4757 [0,1,0,0,0,1|1,0,0]=3 48 B12R1.27 NCC(=O)OCC1=CC=CC=C1 RT5531 [0,1,0,0,0,1|1,0,0]=3 49 B12R1.27 O=C(CCl)NCC1=CC=CC=C1 YH49901 [0,1,0,0,0,1|2,0,0]=4 50 B12R1.27 O=C(CCl)OCC1=CC=CC=C1 XJ0546 [0,1,0,0,0,1|1,0,0]=3 51 B12R1.27 O=C(CO)OCC1=CC=CC=C1 RT12484 [0,1,0,0,0,1|1,0,0]=3 52 B12R1.107 CC(=O)N[C@H](C)C1=CC=CC=C1 RT7260 [0,1,0,0,0,1|2,0,0]=4 53 B12R1.107 CC(=O)OC(C)C1=CC=CC=C1 HL1238 [0,1,0,0,0,1|1,0,0]=3 54 B12R1.891 CS(=O)(=S)OCC1=CC=CC=C1 RT12102 [0,1,0,0,0,1|2,0,0]=4 55 B12R1.130 CC(=O)OCCC1=C(C)N=CS1 JZ1140 [0,1,0,0,0,1|1,1,0]=4 56 B12R1.890 CS(=O)(=O)OCCC1=CC=CS1 RT15648 [0,1,0,0,0,1|1,1,0]=4 57 B10R1.18 CC(=O)OC1=NC=CC=C1 RT9785 [0,0,1,1,0,0|1,0,1]=4 58 B10R1.113 CC(=O)C1=CC=CC(O)=C1 LT6622 [0,0,1,1,0,0|1,0,1]=4 59 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 YH05386 [0,0,0,1,0,1|2,0,0]=4 60 B12R2.24 O=C1CCC2=CC=CN=C2C1 YH18355 [0,0,0,1,0,1|2,0,0]=4 61 B12R2.24 O=C1CCC2=CC=NC=C2C1 YH47858 [0,0,0,1,0,1|2,0,0]=4 62 B12R2.24 O=C1CCC2=NC=CC=C2C1 YH51321 [0,0,0,1,0,1|2,0,0]=4 63 B12R2.6 O=C1CC(C2=CC=CS2)CN1 LX2160 [0,0,0,1,0,1|1,1,0]=4 64 B12R2.2383 C1=COC(COCC2CO2)=C1 XJ2900 [0,0,0,1,0,1|0,0,2]=4 65 B8R1.7 CC(=O)C1=CC=CS1 LT4058 [0,0,0,0,2,0|0,1,0]=3 66 B8R1.7 CC(=O)C1=CNC=C1 JZ4350 [0,0,0,0,2,0|2,0,0]=4 67 B8R1.7 CC(=O)C1=CNC=N1 YH10387 [0,0,0,0,2,0|2,0,0]=4 68 B8R1.7 CC(=O)C1=CSC=C1 LT2539 [0,0,0,0,2,0|2,0,0]=4 69 B8R1.7 CC(C)C1=CC=CO1 JZ3469 [0,0,0,0,2,0|1,0,1]=4 70 B8R1.7 C[C@@H](N)C1=CC=CO1 RT3868 [0,0,0,0,2,0|1,0,1]=4 71 B8R1.7 O=C(Cl)C1=CC=CO1 LQ0957 [0,0,0,0,2,0|1,0,0]=3 72 B8R1.7 O=C(Cl)C1=CC=CS1 RT9297 [0,0,0,0,2,0|1,1,0]=4 73 B8R1.7 O=C(O)C1=CC=CN1 LQ1319 [0,0,0,0,2,0|2,0,0]=4 74 B8R1.7 O=C(O)C1=CC=CO1 LQ4516 [0,0,0,0,2,0|1,0,0]=3 75 B8R1.7 O=C(O)C1=CC=CO1 LT6552 [0,0,0,0,2,0|1,0,0]=3 76 B10R1.17 C(=O)CCC1=CC=CC=C1 LL0373 [1,0,0,0,0,1|2,0,0]=4 77 B10R1.17 C(=O)OCC1=CC=CC=C1 LL0376 [1,0,0,0,0,1|1,0,0]=3 78 B10R1.17 O=CNCC1=CC=CC=C1 JZ2897 [1,0,0,0,0,1|2,0,0]=4 79 B12R1.252 CC(=O)OCCC1=CC=CC=C1 LL0321 [0,0,0,0,0,2|1,0,0]=3 80 B12R1.252 CC(=O)SCCC1=NC=CC=C1 RT10486 [0,0,0,0,0,2|1,1,0]=4 81 B12R1.252 O=C(O)COCC1=CC=CC=C1 YH53105 [0,0,0,0,0,2|2,0,0]=4