0 B11R1.280 COC1=C(S)C=CC(C#N)=C1 C91011 [0,0,0,0,0,0|1,1,1]=3 1 B11R1.280 N#CC1=C(O)C=CC(CO)=C1 D76207 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.30 C#CC1=C(O)C=CC(N)=C1 AC8460 [1,0,0,0,0,0|2,0,1]=4 3 B10R1.30 C=CC1=C(F)C=CC(O)=C1 AC8373 [1,0,0,0,0,0|2,0,1]=4 4 B10R1.30 COC1=C(F)C=CC(F)=N1 AT14289 [1,0,0,0,0,0|3,0,0]=4 5 B10R1.30 COC1=C(N)C=CC(I)=N1 AT11695 [1,0,0,0,0,0|3,0,0]=4 6 B10R1.30 COC1=CC(O)=CN=C1Cl P11886 [1,0,0,0,0,0|2,0,0]=3 7 B10R1.30 CSC1=C(C)C=CC(N)=C1 AT20855 [1,0,0,0,0,0|2,1,0]=4 8 B10R1.30 CSC1=C(F)C=CC(Br)=C1 E72635 [1,0,0,0,0,0|2,1,0]=4 9 B10R1.30 CSC1=C(O)C=CC(F)=C1 C11142 [1,0,0,0,0,0|1,1,0]=3 10 B10R1.172 C#CC1=CC(OC)=CN=C1 AT22617 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.172 CCC1=CC=CC(CBr)=N1 P20680 [1,0,0,0,0,0|3,0,0]=4 12 B10R1.172 CCC1=CN=CC(CN)=C1 AT26760 [1,0,0,0,0,0|3,0,0]=4 13 B10R1.172 CNC1=CC=CC(CO)=C1 AT21038 [1,0,0,0,0,0|1,0,0]=2 14 B10R1.172 COC1=CC=NC(CCl)=N1 D87573 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.172 COC1=NC(CN)=CN=C1 D76775 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.172 COC1=NC(CO)=NC=C1 D74725 [1,0,0,0,0,0|2,0,0]=3 17 B10R1.172 COC1=NC=CC(CBr)=C1 C71690 [1,0,0,0,0,0|2,0,0]=3 18 B10R1.172 OCC1=CC=CC(CF)=N1 D74579 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.172 [C-]#[N+]C1=CC=CC(OC)=C1 AC9601 [1,0,0,0,0,0|2,0,0]=3 20 B10R1.176 CC1=C(Br)C=C(CN)C=C1 AC7764 [1,0,0,0,0,0|3,0,0]=4 21 B10R1.176 CC1=CN=C(CCl)C=C1C F10376 [1,0,0,0,0,0|3,0,0]=4 22 B10R1.176 CC1=CN=C(CO)C=C1N AC4836 [1,0,0,0,0,0|3,0,0]=4 23 B10R1.176 CCC1=CC(C)=C(Br)C=N1 AT24017 [1,0,0,0,0,0|3,0,0]=4 24 B10R1.176 CSC1=CC(Br)=C(O)C=C1 C14584 [1,0,0,0,0,0|3,0,0]=4 25 B10R1.176 NC1=C(Br)C=NC(CO)=C1 P13384 [1,0,0,0,0,0|3,0,0]=4 26 B10R1.176 NCC1=CC(Br)=C(I)C=C1 AT26930 [1,0,0,0,0,0|3,0,0]=4 27 B10R1.176 NCC1=CC(Cl)=C(O)N=C1 79293 [1,0,0,0,0,0|3,0,0]=4 28 B10R1.176 OCC1=CC(Br)=C(F)C=N1 D73852 [1,0,0,0,0,0|3,0,0]=4 29 B10R1.176 OCC1=CC(Br)=C(I)C=C1 AT26048 [1,0,0,0,0,0|2,0,0]=3 30 B10R1.176 OCC1=CC(Cl)=C(O)C=C1 D88156 [1,0,0,0,0,0|1,0,0]=2 31 B10R1.176 OCC1=CC(O)=C(O)C=N1 F53447 [1,0,0,0,0,0|1,0,0]=2 32 B10R1.176 OCC1=CC=C(F)C(Br)=N1 54868 [1,0,0,0,0,0|3,0,0]=4 33 B10R1.176 OCC1=NC(F)=C(Br)C=C1 AT22911 [1,0,0,0,0,0|3,0,0]=4 34 B12R1.56 COC1=C(F)C=NC(C(=O)O)=C1 AT26887 [0,1,0,0,0,0|2,0,1]=4 35 B12R1.56 N#CC1=C(O)C=CC(B(O)O)=C1 D72188 [0,1,0,0,0,0|3,0,0]=4 36 B12R1.56 O=CC1=C(O)C=CC(B(O)O)=C1 D71834 [0,1,0,0,0,0|3,0,0]=4 37 B12R1.78 COC1=C(C#N)C=CC(CBr)=C1 E10134 [0,1,0,0,0,0|2,0,0]=3 38 B12R1.78 COC1=C(C#N)C=CC(CBr)=N1 P14139 [0,1,0,0,0,0|3,0,0]=4 39 B12R1.78 COC1=C(C#N)N=C(CO)C=C1 F51250 [0,1,0,0,0,0|3,0,0]=4 40 B12R1.78 COC1=C(CN)C=CC(C#N)=C1 D86042 [0,1,0,0,0,0|2,0,1]=4 41 B12R1.78 COC1=CC(CO)=CN=C1OC H10093 [0,1,0,0,0,0|1,0,0]=2 42 B12R1.78 COC1=CN=C(C=O)C=C1OC D85760 [0,1,0,0,0,0|1,0,2]=4 43 B12R1.78 COC1=NC=C(CN)N=C1OC D75779 [0,1,0,0,0,0|3,0,0]=4 44 B12R1.286 COC1=C(F)C=CC(CCN)=C1 AT23332 [0,1,0,0,0,0|2,0,0]=3 45 B12R1.286 O=CC1=C(Cl)C=CC(CCO)=C1 D72239 [0,1,0,0,0,0|3,0,0]=4 46 B12R1.449 CCC1=C(Br)C=C(F)C(OC)=C1 57978 [0,1,0,0,0,0|2,0,0]=3 47 B12R1.449 COC1=C(F)C=C(F)C(CO)=C1 E70253 [0,1,0,0,0,0|1,0,0]=2 48 B12R1.654 COC1=C(Cl)C(C=O)=CC=C1O C11952 [0,1,0,0,0,0|0,0,2]=3 49 B12R2.44 NCC1=CC2=C(C=CO2)C=C1 AT26015 [0,0,0,1,0,0|2,0,1]=4 50 B12R2.44 NCC1=CC2=C(C=CO2)C=C1 F20182 [0,0,0,1,0,0|2,0,1]=4 51 B12R2.44 OCC1=CC2=C(C=C1)CCO2 Y10546 [0,0,0,1,0,0|1,0,0]=2 52 B12R2.44 OCC1=CN=C2OC=CC2=C1 98456 [0,0,0,1,0,0|2,0,1]=4 53 B9R1.2 CC1=CC(CBr)=NC=C1 AC9733 [2,0,0,0,0,0|2,0,0]=4 54 B9R1.2 NCC1=NC=CC(O)=C1 79355 [2,0,0,0,0,0|2,0,0]=4 55 B9R1.69 CC1=CN=C(Br)C(O)=C1 79186 [2,0,0,0,0,0|2,0,0]=4 56 B9R1.69 CC1=CN=C(I)C(O)=C1 C91413 [2,0,0,0,0,0|2,0,0]=4 57 B9R1.1 CCC1=NC=C(O)C=C1 D76529 [2,0,0,0,0,0|2,0,0]=4 58 B9R1.1 NC1=CN=C(CO)C=C1 D77165 [2,0,0,0,0,0|2,0,0]=4 59 B11R1.8 COC1=C(Cl)C(C)=CC(Br)=C1 AT17651 [1,1,0,0,0,0|2,0,0]=4 60 B11R1.8 COC1=C(F)C(C)=CC(N)=C1 D96231 [1,1,0,0,0,0|2,0,0]=4 61 B11R1.8 COC1=CC(Br)=CC(Cl)=C1Cl AT17654 [1,1,0,0,0,0|2,0,0]=4 62 B11R1.8 COC1=CC(F)=CC(F)=C1Br AC9852 [1,1,0,0,0,0|2,0,0]=4 63 B11R1.72 COC1=C(Br)C=CC(N)=C1N D75051 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.167 CC1=CC(C(C)C)=C(N)C=C1 F52420 [1,1,0,0,0,0|2,0,0]=4 65 B11R1.167 CC1=CC([C@H](C)N)=C(Br)C=C1 C92014 [1,1,0,0,0,0|2,0,0]=4 66 B11R1.167 CC1=CC([C@H](C)N)=C(Br)C=C1 C92021 [1,1,0,0,0,0|2,0,0]=4 67 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 50793 [1,1,0,0,0,0|2,0,0]=4 68 B11R1.277 COC1=C(Br)C=C(O)C(C)=C1 AC9292 [1,1,0,0,0,0|1,0,0]=3 69 B11R1.277 COC1=C(I)C=C(Cl)C(F)=C1 AT17645 [1,1,0,0,0,0|2,0,0]=4 70 B11R1.277 COC1=C(I)C=C(F)C(Cl)=C1 AT17644 [1,1,0,0,0,0|2,0,0]=4 71 B11R1.9 COC1=CC(O)=CC(C#N)=C1 D86039 [1,1,0,0,0,0|1,0,1]=4 72 B11R1.189 C#CCC1=CC=CC(OC)=C1 D75650 [1,1,0,0,0,0|1,0,0]=3 73 B11R1.189 COC1=CN=CC(\C=N\O)=C1 D74375 [1,1,0,0,0,0|1,0,1]=4 74 B11R1.189 COC1=NC(CCN)=CC=C1 D77536 [1,1,0,0,0,0|2,0,0]=4 75 B11R1.266 CNC1=CC=CC(B(O)O)=C1 D74781 [1,1,0,0,0,0|2,0,0]=4 76 B11R1.266 COC1=CC(C(F)F)=NC=C1 C91304 [1,1,0,0,0,0|2,0,0]=4 77 B11R1.266 COC1=CC([C@H](C)N)=NC=C1 90527 [1,1,0,0,0,0|2,0,0]=4 78 B11R1.266 COC1=CN=CC([C@H](C)N)=C1 Y13929 [1,1,0,0,0,0|2,0,0]=4 79 B11R1.266 COC1=NC([C@H](C)N)=CC=C1 Y12186 [1,1,0,0,0,0|2,0,0]=4 80 B11R1.267 NC1=C(CO)C=CC=C1CO AC8241 [1,1,0,0,0,0|2,0,0]=4 81 B11R1.14 O=CC1=CC(F)=C(O)C(O)=C1 C93179 [1,1,0,0,0,0|0,0,2]=4 82 B11R1.21 OC1=C(F)C=CC(C(F)F)=C1 D76518 [1,1,0,0,0,0|2,0,0]=4 83 B11R1.278 CC1=C(N)C=CC(CO)=C1C AT26540 [1,1,0,0,0,0|1,0,0]=3 84 B11R1.278 CC1=C(O)C=CC(C#N)=C1N C11545 [1,1,0,0,0,0|1,0,1]=4 85 B13R1.13 CC(C)C1=C(O)C=CC(B(O)O)=C1 D71810 [0,2,0,0,0,0|2,0,0]=4 86 B13R1.49 COC1=C(F)C=CC([C@@H](N)CO)=C1 E72743 [0,2,0,0,0,0|1,0,0]=3 87 B13R1.298 COC1=C(F)C(C)=CC(B(O)O)=C1 D71717 [0,2,0,0,0,0|2,0,0]=4 88 B13R1.298 COC1=CC(C(=O)O)=CC(S)=C1N C90535 [0,2,0,0,0,0|1,0,1]=4 89 B13R1.3091 COC1=C(SC)C=C(B(O)O)C=C1 D71779 [0,2,0,0,0,0|1,1,0]=4 90 B13R1.3091 COC1=CC(B(O)O)=CN=C1OC D71776 [0,2,0,0,0,0|2,0,0]=4 91 B13R1.99 COC1=C(B(O)O)C=CC(CO)=C1 D71598 [0,2,0,0,0,0|0,0,0]=2 92 B13R1.97 OCC1=CC(OC(F)F)=C(F)C=C1 AT26889 [0,2,0,0,0,0|1,0,0]=3 93 B13R1.2900 CCOC1=CC(CO)=C(Br)C=C1C AT10783 [0,2,0,0,0,0|1,0,0]=3 94 B11R1.41 COCC1=C(CO)C=CC=C1 C16099 [0,0,1,1,0,0|1,0,1]=4 95 B11R2.36 BrC1=NC2=C(C=C1)OCO2 AC9526 [1,0,0,1,0,0|2,0,0]=4 96 B13R2.430 C[C@H](Cl)C1=CC2=C(C=C1)CCO2 92508 [0,1,0,1,0,0|2,0,0]=4 97 B13R2.430 C[C@H](O)C1=CC=C2CCOC2=N1 AT22075 [0,1,0,1,0,0|2,0,0]=4 98 B13R2.57 OCC1=CC2=C(C=N1)OCCO2 F53516 [0,1,0,1,0,0|1,0,0]=3 99 B13R2.57 OCC1=CN=C2OCCOC2=C1 D75295 [0,1,0,1,0,0|1,0,0]=3 100 B13R2.669 CC1=NOC2=C1C=C(CN)C=C2 F14011 [0,1,0,1,0,0|2,0,0]=4 101 B13R2.669 OCC1=CC2=C(C=C1)COB2O D74055 [0,1,0,1,0,0|2,0,0]=4 102 B13R2.2130 OCC1=CC2=C(C=C1)B(O)OC2 D74056 [0,1,0,1,0,0|2,0,0]=4 103 B13R2.2121 CC1=NC2=C(C=C(CN)C=C2)O1 AC3987 [0,1,0,1,0,0|2,0,0]=4 104 B13R2.599 CSC1=C(N)C=C2OCOC2=C1 AC8438 [0,1,0,1,0,0|1,1,0]=4 105 B13R2.599 OCC1=C(I)C=C2OCOC2=C1 AC6631 [0,1,0,1,0,0|0,0,0]=2 106 B9R1.14 COC1=CSC=C1CN C92311 [1,0,0,0,1,0|2,0,0]=4