0 B11R1.53 CC(=O)C1=C(C=CC=C1)C#N CDS017334 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.53 CNC1=C(C=CC=C1)C(=O)N CDS003164 [0,0,0,0,0,0|4,0,0]=4 2 B11R1.53 CNC1=C(C=CC=C1)C(=O)O PH010971 [0,0,0,0,0,0|4,0,0]=4 3 B11R1.53 CNC1=CC=CC=C1C(=O)O R462381 [0,0,0,0,0,0|4,0,0]=4 4 B11R1.53 COC1=C(C=NC=N1)C(=O)O CDS021376 [0,0,0,0,0,0|4,0,0]=4 5 B11R1.53 COC1=CC=CC=C1C(=O)N S534935 [0,0,0,0,0,0|4,0,0]=4 6 B11R1.53 COC1=NC=CN=C1C(=O)O CDS021111 [0,0,0,0,0,0|2,0,0]=2 7 B11R1.53 O=C(O)C1=CC=CC=C1CO PH003279 [0,0,0,0,0,0|4,0,0]=4 8 B10R1.20 CNC1=CC=CN=C1NC PH018784 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.20 COC1=CC=CN=C1C=O CDS007985 [1,0,0,0,0,0|2,0,0]=3 10 B10R1.61 CC(=O)C1=NC=CN=C1Cl PHB00229 [1,0,0,0,0,0|1,0,0]=2 11 B10R1.61 CC1=C(C=CC=N1)C(=O)N PH011108 [1,0,0,0,0,0|2,0,0]=3 12 B10R1.61 CC1=CC=CN=C1C(C)N CBR00418 [1,0,0,0,0,0|2,0,1]=4 13 B10R1.61 CC1=NC=NC=C1C(=O)O CBR00009 [1,0,0,0,0,0|3,0,0]=4 14 B10R1.61 NC1=CC=CN=C1C(=O)O CDS003125 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.61 O=C(O)C1=NC=CN=C1Cl PH009862 [1,0,0,0,0,0|2,0,0]=3 16 B12R1.46 COC1=C(C=C(C=C1)O)C(=O)C IDF00003 [0,1,0,0,0,0|3,0,0]=4 17 B12R1.46 COC1=CC=C(C=C1C(=O)C)C S883360 [0,1,0,0,0,0|3,0,0]=4 18 B12R1.46 COC1=NC=C(C=C1C(=O)C)C ADE000759 [0,1,0,0,0,0|2,0,0]=3 19 B12R1.46 COC1=NC=C(C=C1C(=O)O)C ADE000767 [0,1,0,0,0,0|3,0,0]=4 20 B12R1.46 COC1=NC=C(C=C1C(=O)O)Cl ADE000181 [0,1,0,0,0,0|3,0,0]=4 21 B12R1.46 COC1=NC=C(C=C1C(=O)O)F CDS015927 [0,1,0,0,0,0|3,0,0]=4 22 B12R1.46 CSC1=C(C=C(C=C1)C)C(=O)C PH014774 [0,1,0,0,0,0|3,0,0]=4 23 B12R1.57 CCC1=NC(=NC=C1C(=O)O)N PH018783 [0,1,0,0,0,0|3,0,0]=4 24 B12R1.57 COC1=CC(=CC=C1C(=O)C)Br JRD0836 [0,1,0,0,0,0|3,0,0]=4 25 B12R1.57 COC1=CC(=CN=C1C(=O)O)Br ADE000556 [0,1,0,0,0,0|3,0,0]=4 26 B12R1.77 CNC(=O)C1=CC=CC=C1CO S872261 [0,1,0,0,0,0|3,0,0]=4 27 B12R1.77 CNC(=O)C1=CC=CC=C1NC PH013025 [0,1,0,0,0,0|3,0,0]=4 28 B12R1.77 COC(=O)C1=C(C=CC=C1)SC PH011017 [0,1,0,0,0,0|3,0,0]=4 29 B12R1.77 COC(=O)C1=CC=CC=C1CN CDS002791 [0,1,0,0,0,0|3,0,0]=4 30 B12R1.261 CC(C)C1=CC=CC=C1C(=O)O CDS021442 [0,1,0,0,0,0|3,0,0]=4 31 B12R1.283 CCNC1=CC=CC=C1C(=O)O S668524 [0,1,0,0,0,0|3,0,0]=4 32 B12R1.283 CCOC1=C(C=CC=N1)C(=O)O PH011276 [0,1,0,0,0,0|2,0,0]=3 33 B12R2.1081 CC1=NCCC2=CC=CC=C12 T305197 [0,0,0,1,0,0|3,0,0]=4 34 B12R2.1081 O=C1CCCC2=C1C=CC=N2 PH009807 [0,0,0,1,0,0|1,0,0]=2 35 B12R2.1081 O=C1CCCC2=CC=NC=C12 CDS009119 [0,0,0,1,0,0|3,0,0]=4 36 B12R2.1081 O=C1CCNC2=CC=CC=C12 CDS014814 [0,0,0,1,0,0|3,0,0]=4 37 B12R2.1081 O=C1COCC2=CC=CC=C12 PH016275 [0,0,0,1,0,0|3,0,0]=4 38 B12R2.1081 OC1CCCC2=CC=CN=C12 CDS003538 [0,0,0,1,0,0|1,0,2]=4 39 B12R2.2028 CC1OC(=O)C2=C1C=CC=C2 PH010378 [0,0,0,1,0,0|3,0,0]=4 40 B10R1.39 CCC1=C(SC=N1)C(=O)O OTV000450 [0,0,0,0,1,0|2,0,0]=3 41 B10R1.39 CCC1=CNC=C1C(=O)C L164054 [0,0,0,0,1,0|2,0,0]=3 42 B10R1.39 CCN1C=CC=C1C(=O)C CDS003863 [0,0,0,0,1,0|2,0,0]=3 43 B10R1.39 CCN1N=CN=C1C(C)N CBR00506 [0,0,0,0,1,0|2,0,1]=4 44 B10R1.39 COC1=C(OC=C1)C(=O)C T285056 [0,0,0,0,1,0|2,0,0]=3 45 B10R1.39 COC1=C(OC=C1)C(=O)O T284718 [0,0,0,0,1,0|3,0,0]=4 46 B12R1.75 CCC1=C(C=CC=C1)NC(=O)C S764914 [0,0,0,0,0,1|2,0,0]=3 47 B12R1.75 CCC1=CC=CC=C1NC(=O)N S641782 [0,0,0,0,0,1|3,0,0]=4 48 B12R1.75 CSC1=C(C=CC=C1)NC(=O)C PH003618 [0,0,0,0,0,1|3,0,0]=4 49 B9R1.15 CC1=C(N=CC=C1)CCl PH010818 [2,0,0,0,0,0|2,0,0]=4 50 B9R1.15 CC1=CC=CN=C1CN CDS004048 [2,0,0,0,0,0|2,0,0]=4 51 B9R1.15 CC1=NC=CC=C1CBr MNO000159 [2,0,0,0,0,0|2,0,0]=4 52 B9R1.15 CC1=NC=CC=C1CCl CBR02441 [2,0,0,0,0,0|2,0,0]=4 53 B9R1.15 COC1=NC=CN=C1I SYX00132 [2,0,0,0,0,0|2,0,0]=4 54 B9R1.15 NC1=C(N=CC=C1)C=O CDS022545 [2,0,0,0,0,0|2,0,0]=4 55 B9R1.15 O=CC1=NC=CC=C1Br CDS005333 [2,0,0,0,0,0|2,0,0]=4 56 B9R1.6 O=C(Cl)C1=CC=CN=C1 TMT00021 [2,0,0,0,0,0|2,0,0]=4 57 B9R1.6 O=C(Cl)C1=NC=CC=C1 CDS000333 [2,0,0,0,0,0|2,0,0]=4 58 B9R1.6 O=C(O)C1=CC=CC=N1 S172049 [2,0,0,0,0,0|2,0,0]=4 59 B9R1.6 O=C(O)C1=CC=CC=N1 S488666 [2,0,0,0,0,0|2,0,0]=4 60 B11R1.37 COC1=CC(=CN=C1C=O)Br ADE000491 [1,1,0,0,0,0|2,0,0]=4 61 B11R1.37 COC1=NC=C(C=C1C=O)C ADE000766 [1,1,0,0,0,0|2,0,0]=4 62 B11R1.37 COC1=NC=C(C=C1C=O)Cl ADE000180 [1,1,0,0,0,0|2,0,0]=4 63 B11R1.41 CCC1=C(C=CC=C1)NC=O S623350 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.41 CCNC1=NC=CC=C1OC VBP00022 [1,1,0,0,0,0|2,0,0]=4 65 B11R1.41 CCOC1=CC=CN=C1NC VBP00005 [1,1,0,0,0,0|2,0,0]=4 66 B11R1.41 O=CC1=C(C=CC=C1)CCBr PH009837 [1,1,0,0,0,0|2,0,0]=4 67 B11R1.156 CC(=O)C1=C(C=CC=C1C)C PH014537 [1,1,0,0,0,0|2,0,0]=4 68 B11R1.166 CC(=O)C1=NC=C(C=C1F)Br ADE000139 [1,1,0,0,0,0|2,0,0]=4 69 B11R1.166 CC1=CC(=CN=C1C(=O)O)Br CDS022505 [1,1,0,0,0,0|2,0,0]=4 70 B11R1.166 CC1=CC=C(C(=N1)C)C(=O)O CDS013247 [1,1,0,0,0,0|2,0,0]=4 71 B11R1.167 CC(=O)C1=CC(=CN=C1Cl)Br ADE000790 [1,1,0,0,0,0|2,0,0]=4 72 B11R1.167 CC(=O)C1=CC(=CN=C1Cl)C ADE000737 [1,1,0,0,0,0|2,0,0]=4 73 B11R1.167 CC(=O)C1=CC(=CN=C1Cl)F ADE000775 [1,1,0,0,0,0|2,0,0]=4 74 B11R1.167 CC(=O)C1=CC(=CN=C1F)Br PHB00150 [1,1,0,0,0,0|2,0,0]=4 75 B11R1.167 CC1=CC=C(N=C1C(=O)O)Cl ADE001383 [1,1,0,0,0,0|2,0,0]=4 76 B11R1.167 NC1=NC=C(N=C1C(=O)O)Br CDS020025 [1,1,0,0,0,0|2,0,0]=4 77 B11R1.222 CNC(=O)C1=CC=CC=C1C PH005184 [1,1,0,0,0,0|2,0,0]=4 78 B11R1.222 CNC(=O)C1=CC=CN=C1Cl VBP00050 [1,1,0,0,0,0|2,0,0]=4 79 B11R1.222 COC(=O)C1=NC=CC=C1O CDS005462 [1,1,0,0,0,0|2,0,0]=4 80 B11R1.59 COC(=O)C1=C(C=CO1)OC T266485 [0,1,0,0,1,0|2,0,0]=4 81 B11R1.59 COC(=O)C1=C(OC=C1)CBr PH014446 [0,1,0,0,1,0|2,0,0]=4 82 B11R1.59 COC(=O)C1=C(OC=C1)CN PH017711 [0,1,0,0,1,0|2,0,0]=4 83 B11R1.193 CCOC1=C(SC=C1)C(=O)O CDS013881 [0,1,0,0,1,0|2,0,0]=4 84 B11R1.471 CCN1N=CC(=C1C(=O)O)Cl L119725 [0,1,0,0,1,0|2,0,0]=4 85 B13R1.51 CCC1=C(C=CC(=C1)Br)NC(=O)C S309591 [0,1,0,0,0,1|2,0,0]=4 86 B13R1.91 CCC1=C(C=CC=C1)NC(=O)CCl R744573 [0,1,0,0,0,1|2,0,0]=4 87 B13R1.91 CCC1=C(C=CC=C1)NC(=O)OC S650633 [0,1,0,0,0,1|2,0,0]=4 88 B13R1.91 CCC1=CC=CC=C1NC(=O)NC S652709 [0,1,0,0,0,1|2,0,0]=4 89 B13R1.380 CCCC1=C(C=CC=C1)NC(=O)C S752177 [0,1,0,0,0,1|2,0,0]=4 90 B13R1.380 CCOC1=CC=CC=C1NC(=O)C R466654 [0,1,0,0,0,1|2,0,0]=4 91 B13R1.2135 CCC1=C(C(=CC=C1)C)NC(=O)C T118540 [0,1,0,0,0,1|2,0,0]=4 92 B13R1.2209 COC(=O)C1=C(N=CC(=C1)Br)OC VBP00034 [0,2,0,0,0,0|2,0,0]=4 93 B13R1.2209 COC(=O)C1=C(N=CC(=C1)Cl)OC PH005150 [0,2,0,0,0,0|2,0,0]=4 94 B13R1.2209 COC(=O)C1=C(N=CC(=C1)N)OC PH000720 [0,2,0,0,0,0|2,0,0]=4 95 B13R1.2065 COC(=O)C1=NC=C(C=C1OC)Br ADE000636 [0,2,0,0,0,0|2,0,0]=4 96 B13R1.572 CCCOC1=CC=CN=C1C(=O)O CDS000097 [0,2,0,0,0,0|2,0,0]=4 97 B13R1.572 NCCSC1=NC=CC=C1C(=O)N PH019263 [0,2,0,0,0,0|2,0,0]=4 98 B13R1.2897 CCOC1=C(C(=CC=N1)C)C(=O)O CDS021419 [0,2,0,0,0,0|2,0,0]=4 99 B11R2.20 C1=CN=C2CCCNC2=C1 T316458 [1,0,0,1,0,0|2,0,0]=4 100 B11R2.20 C1=CN=C2NCCCC2=C1 CDS022647 [1,0,0,1,0,0|2,0,0]=4 101 B11R2.106 O=C1CCCC2=C1C=NN2 CBR02120 [0,0,0,1,1,0|1,0,1]=4 102 B11R2.106 O=C1NCCC2=C1C=CN2 PH003760 [0,0,0,1,1,0|1,0,1]=4 103 B13R2.163 O=C1CCCC2=C(C1)C=CC=C2 T203084 [0,0,0,1,0,1|2,0,0]=4 104 B13R2.163 O=C1CCCC2=CC=CC=C2N1 T167568 [0,0,0,1,0,1|2,0,0]=4 105 B13R2.162 CC1=CC2=C(C=C1)CCCC2=O S489034 [0,1,0,1,0,0|2,0,0]=4 106 B13R2.162 NC1=CC=C2CCCC(=O)C2=C1 CDS006837 [0,1,0,1,0,0|2,0,0]=4 107 B13R2.162 O=C1CCCC2=C1C=C(C=C2)O PH010225 [0,1,0,1,0,0|2,0,0]=4 108 B13R2.162 O=C1CCCC2=CC=C(C=C12)Cl JRD0695 [0,1,0,1,0,0|2,0,0]=4 109 B13R2.5187 CC1CC(=O)C2=C1C=C(C=C2)O PH008300 [0,1,0,1,0,0|2,0,0]=4 110 B13R2.5179 CC1=CC2=C(C=C1)C(=O)CCC2 S58085 [0,1,0,1,0,0|2,0,0]=4 111 B13R2.5179 O=C1C=CC2=C(N1)CCCC2=O T326186 [0,1,0,1,0,0|1,0,1]=4 112 B13R2.5179 O=C1CCCC2=C1C=CC(=C2)Br T263710 [0,1,0,1,0,0|2,0,0]=4 113 B13R2.5179 O=C1CCCC2=CC(=CC=C12)Cl JRD0960 [0,1,0,1,0,0|2,0,0]=4 114 B13R2.12159 CC1(CC(=O)C2=CC=CC=C12)C CDS012430 [0,1,0,1,0,0|2,0,0]=4 115 B13R2.1613 O/N=C\1/CCCC2=C1C=CC=N2 PH009629 [0,1,0,1,0,0|1,0,1]=4 116 B13R2.5252 O=C1CCCSC2=C1C=CC=C2 S761877 [0,1,0,1,0,0|2,0,0]=4 117 B13R2.5252 O=C1NCCCC2=CC=CC=C12 CDS005171 [0,1,0,1,0,0|2,0,0]=4 118 B13R2.342 O=C1CCCC2=C(C=CC=C12)Br PH014623 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.14 C(=O)C1=NC=NN1CC CBR00310 [1,0,0,0,1,0|1,0,0]=3 120 B9R1.41 CC(=O)C1=C(NN=C1)C CBR01622 [1,0,0,0,1,0|1,0,1]=4 121 B9R1.41 CC(=O)C1=CNC=C1C L164399 [1,0,0,0,1,0|2,0,0]=4 122 B9R1.41 CC1=C(C=CN1)C(=O)O CBR01791 [1,0,0,0,1,0|1,0,1]=4 123 B9R1.41 CC1=C(C=CS1)C(=O)O PH005181 [1,0,0,0,1,0|2,0,0]=4 124 B9R1.41 CC1=C(N=CS1)C(=O)O CDS007674 [1,0,0,0,1,0|2,0,0]=4 125 B9R1.41 CC1=C(NC=C1)C(=O)O T325260 [1,0,0,0,1,0|1,0,1]=4 126 B9R1.41 CC1=C(NC=N1)C(=O)O CDS007137 [1,0,0,0,1,0|1,0,1]=4 127 B9R1.41 CC1=NSC=C1C(=O)O CVT00118 [1,0,0,0,1,0|2,0,0]=4 128 B9R1.41 CN1C=CN=C1C(=O)Cl PH018704 [1,0,0,0,1,0|2,0,0]=4 129 B9R1.41 CN1C=CN=C1C(=O)[O-] CDS003312 [1,0,0,0,1,0|2,0,0]=4