0 B10R1.17 C#CCNC1=NC=CC=C1 D75633 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.17 C#CCOC1=NC=CC=N1 D86035 [0,0,0,0,0,0|3,0,1]=4 2 B10R1.17 ICCCC1=CN=CC=C1 E70092 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.17 NCCCC1=CN=CN=C1 F52410 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.8 CCNC1=CN=NC=C1 D86255 [1,0,0,0,0,0|3,0,0]=4 5 B9R1.8 CCOC1=CN=CC=C1 F31361 [1,0,0,0,0,0|1,0,0]=2 6 B9R1.8 ClCCC1=CN=CC=C1 D87792 [1,0,0,0,0,0|2,0,0]=3 7 B9R1.8 I\C=C/C1=CC=CC=C1 AT23642 [1,0,0,0,0,0|1,0,2]=4 8 B9R1.8 OCCC1=NC=NC=C1 20262 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.8 SCCC1=CN=CC=C1 F18092 [1,0,0,0,0,0|1,1,0]=3 10 B11R1.1 C#CCCC1=CC=C(Cl)C=C1 D75651 [0,1,0,0,0,0|2,0,1]=4 11 B11R1.1 CC1=CC=C(OCC=O)C=C1 H11068 [0,1,0,0,0,0|0,0,2]=3 12 B11R1.1 NC1=CN=C(OCCO)C=N1 AT21045 [0,1,0,0,0,0|2,0,0]=3 13 B11R1.16 CN(CCO)C1=NC=CC=N1 AT18112 [0,1,0,0,0,0|3,0,0]=4 14 B11R1.16 CN(CCO)C1=NC=NC=C1 AT18110 [0,1,0,0,0,0|3,0,0]=4 15 B11R1.16 NCCC(=O)C1=CC=CC=C1 AC9010 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.16 NCCC(=O)C1=CC=CC=C1 D76552 [0,1,0,0,0,0|2,0,0]=3 17 B11R1.16 OCC[C@H](O)C1=CC=NC=C1 D76515 [0,1,0,0,0,0|2,0,0]=3 18 B11R1.17 O=CCOC1=C(Cl)C=CC=C1 H11067 [0,1,0,0,0,0|0,0,2]=3 19 B11R1.17 OCCCC1=C(O)C=CN=C1 D74335 [0,1,0,0,0,0|2,0,0]=3 20 B11R1.24 C#CCCC1=CC=CC(Cl)=C1 D75653 [0,1,0,0,0,0|2,0,1]=4 21 B11R1.24 COCOC1=CC=CC(Br)=C1 C11085 [0,1,0,0,0,0|2,0,0]=3 22 B11R1.24 OCC#CC1=CC(Br)=CN=C1 AT22615 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.28 NOCCNC1=CC=CC=C1 AT21708 [0,1,0,0,0,0|1,0,0]=2 24 B11R1.28 O=CCCCC1=CC=NC=C1 P16930 [0,1,0,0,0,0|2,0,1]=4 25 B11R1.28 OCCCNC1=NC=CC=C1 D86278 [0,1,0,0,0,0|2,0,0]=3 26 B11R1.40 N#C[C@@H](N)CC1=CC=CC=C1 D76472 [0,1,0,0,0,0|2,0,1]=4 27 B11R1.40 N[C@H](CF)CC1=CC=CC=C1 AC6790 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.40 N[C@H](CF)CC1=CC=CC=C1 AC6791 [0,1,0,0,0,0|2,0,0]=3 29 B11R1.91 C[C@H](O)CCC1=CC=NC=C1 AT24513 [0,1,0,0,0,0|2,0,0]=3 30 B11R2.1 BrC1=NOC2=C1C=CC=C2 D77128 [0,0,0,1,0,0|2,0,1]=4 31 B11R2.1 C[C@@H]1NCC2=C1C=CC=C2 E73009 [0,0,0,1,0,0|3,0,0]=4 32 B11R2.1 C[C@H]1CNC2=NC=CC=C21 93644 [0,0,0,1,0,0|3,0,0]=4 33 B11R2.1 N[C@H]1CCC2=NC=CC=C21 C15938 [0,0,0,1,0,0|3,0,0]=4 34 B11R2.1 N[C@H]1COC2=C1C=CC=C2 F16957 [0,0,0,1,0,0|1,0,0]=2 35 B11R2.4 N[C@H]1C[C@@H]1C2=CC=CC=C2 P15599 [0,0,0,1,0,0|2,0,0]=3 36 B11R2.4 N[C@H]1C[C@H]1C2=CC=CC=C2 P19381 [0,0,0,1,0,0|2,0,0]=3 37 B11R2.20 C1=CC2=C(C=N1)NCCC2 AT25892 [0,0,0,1,0,0|3,0,0]=4 38 B11R2.20 C1=CC2=C(CCCO2)N=C1 85303 [0,0,0,1,0,0|2,0,0]=3 39 B9R1.12 NCCOC1=NOC=C1 AT19570 [0,0,0,0,1,0|3,0,0]=4 40 B8R1.2 CCC1=NC=CC=N1 D86044 [2,0,0,0,0,0|2,0,0]=4 41 B8R1.2 C[13CH2]C1=CC=CC=C1 D98792 [2,0,0,0,0,0|0,0,0]=2 42 B10R1.1 C#CCC1=CC=C(Cl)C=C1 D75642 [1,1,0,0,0,0|1,0,1]=4 43 B10R1.1 NCCC1=CNC(=O)C=C1 FD7157 [1,1,0,0,0,0|2,0,0]=4 44 B10R1.1 OCCC1=NC=C(Br)C=N1 AT21674 [1,1,0,0,0,0|2,0,0]=4 45 B10R1.1 OCCC1=NC=C(O)C=N1 72918 [1,1,0,0,0,0|2,0,0]=4 46 B10R1.4 OCCC1=C(Br)C=NC=C1 AT12936 [1,1,0,0,0,0|1,0,0]=3 47 B10R1.4 OCCC1=C(Br)C=NC=C1 D77127 [1,1,0,0,0,0|1,0,0]=3 48 B10R1.10 C#CCC1=CC=CC(Cl)=C1 D75648 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.10 CCNC1=CC=CC(Br)=N1 D77162 [1,1,0,0,0,0|2,0,0]=4 50 B10R1.10 NC1=CC(CCO)=NC=C1 AC2677 [1,1,0,0,0,0|1,0,0]=3 51 B10R1.10 NC1=NC=CC(CCO)=C1 AT18203 [1,1,0,0,0,0|1,0,0]=3 52 B10R1.10 NCCC1=CC(=O)NC=C1 C73270 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.15 C#C[C@@H](C)C1=CC=CC=C1 C12342 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.15 C[C@@H](CO)C1=NC=CC=C1 AT23842 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.15 C[C@H](ON)C1=CC=CC=C1 D74249 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.15 NC[C@H](F)C1=CC=CC=C1 E72838 [1,1,0,0,0,0|1,0,0]=3 57 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72623 [1,1,0,0,0,0|1,0,0]=3 58 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 AC4819 [1,1,0,0,0,0|1,0,0]=3 59 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 W11733 [1,1,0,0,0,0|1,0,0]=3 60 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 W11734 [1,1,0,0,0,0|1,0,0]=3 61 B10R1.15 N[C@@H](CO)C1=NC=CC=C1 N14219 [1,1,0,0,0,0|1,0,0]=3 62 B10R1.15 N[C@@H](CO)C1=NC=CN=C1 AT24480 [1,1,0,0,0,0|2,0,0]=4 63 B10R1.15 N[C@@H](CO)C1=NC=CN=C1 AT24481 [1,1,0,0,0,0|2,0,0]=4 64 B10R1.18 CC(C)NC1=NC=CC=C1 D86001 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.18 O=C(O)CC1=CC=CC=C1 AT24078 [1,1,0,0,0,0|0,0,1]=3 66 B10R1.11 N[C@@H](CCO)C1=CC=CO1 D96373 [0,1,0,0,1,0|2,0,0]=4 67 B12R1.385 CC1=C(N)C=C(OCCO)C=C1 AT22601 [0,2,0,0,0,0|0,0,0]=2 68 B12R1.385 FC1=C(F)C=C(OCCBr)C=C1 AT22363 [0,2,0,0,0,0|1,0,0]=3 69 B12R1.17 OCC[C@H](O)C1=CC=CC(Br)=C1 AT23931 [0,2,0,0,0,0|1,0,0]=3 70 B12R1.308 OCC[C@H](O)C1=C(Br)C=CC=C1 AT23930 [0,2,0,0,0,0|1,0,0]=3 71 B12R1.25 FC1=CC=CC(OCCBr)=C1F AT22369 [0,2,0,0,0,0|1,0,0]=3 72 B12R1.1631 FC1=CC=CC(F)=C1OCCBr AT22368 [0,2,0,0,0,0|1,0,0]=3 73 B12R1.28 CC1=CC=CC(OCCCN)=C1 AC7555 [0,2,0,0,0,0|1,0,0]=3 74 B12R1.100 FC1=CC(F)=CC(OCCBr)=C1 AT22365 [0,2,0,0,0,0|1,0,0]=3 75 B12R1.382 COC1=NC(CCCO)=CC=C1 AT22971 [0,2,0,0,0,0|2,0,0]=4 76 B12R1.8 C#CCNCCC1=CC=CC=C1 D75664 [0,2,0,0,0,0|2,0,0]=4 77 B12R1.8 OCCC\C=C\C1=CC=CC=C1 D73916 [0,2,0,0,0,0|1,0,0]=3 78 B12R1.27 C[C@@H](CN)OCC1=CC=CC=C1 AT22581 [0,2,0,0,0,0|1,0,0]=3 79 B12R1.27 C[C@@H](CO)OCC1=CC=CC=C1 F31051 [0,2,0,0,0,0|0,0,0]=2 80 B12R1.27 NC[C@@H](F)CCC1=CC=CC=C1 D76606 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.32 NCC[C@H](F)CC1=CC=CC=C1 D76607 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.252 C[C@H](N)COCC1=CC=CC=C1 75113 [0,2,0,0,0,0|1,0,0]=3 83 B12R1.252 C[C@H](O)CCCC1=CC=NC=C1 AT26625 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.43 N[13C@@H](CC1=CC=CC=C1)C(=O)O D98682 [0,2,0,0,0,0|1,0,1]=4 85 B10R2.6 C1=CC=C(C2CC2)C=C1 W16080 [1,0,0,1,0,0|1,0,0]=3 86 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 89380 [1,0,0,1,0,0|1,0,0]=3 87 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 89381 [1,0,0,1,0,0|1,0,0]=3 88 B10R2.7 C1=CC2=C(C=N1)CCO2 D75261 [1,0,0,1,0,0|1,0,0]=3 89 B10R2.4 OC[C@H]1CC12C=CC=C2 AT20125 [0,0,0,1,1,0|1,0,1]=4 90 B12R2.24 ClC1=NC2=C(C=C1)OCCC2 AT13336 [0,1,0,1,0,0|2,0,0]=4 91 B12R2.24 IC1=CN=C2OCCOC2=C1 D74359 [0,1,0,1,0,0|1,0,0]=3 92 B12R2.24 IC1=NC2=C(C=C1)NCCO2 D74370 [0,1,0,1,0,0|2,0,0]=4 93 B12R2.24 IC1=NC2=C(C=C1)OCCC2 D74363 [0,1,0,1,0,0|2,0,0]=4 94 B12R2.24 IC1=NC2=C(C=C1)OCCO2 D74357 [0,1,0,1,0,0|1,0,0]=3 95 B12R2.24 N[C@@H]1CNC2=C(C=CC=C2)C1 71293 [0,1,0,1,0,0|2,0,0]=4 96 B12R2.24 OC1=CN=C2OCCOC2=C1 D75296 [0,1,0,1,0,0|1,0,0]=3 97 B12R2.79 OC1CC1C2=CC=C(Br)C=C2 AT25165 [0,1,0,1,0,0|1,0,0]=3 98 B12R2.132 N[C@H]1CCC2=C1C=C(F)C=C2 I10856 [0,1,0,1,0,0|2,0,0]=4 99 B12R2.132 N[C@H]1COC2=C1C=C(Br)C=C2 33360 [0,1,0,1,0,0|1,0,0]=3 100 B12R2.132 N[C@H]1COC2=C1C=C(F)C=C2 N11246 [0,1,0,1,0,0|1,0,0]=3 101 B12R2.132 OC1=CC2=C(C=C1)OC[C@@H]2O AT23844 [0,1,0,1,0,0|0,0,0]=2 102 B12R2.132 O[C@H]1COC2=C1C=C(Cl)C=C2 AT23846 [0,1,0,1,0,0|0,0,0]=2 103 B12R2.132 O[C@H]1COC2=C1C=C(F)C=C2 AT23851 [0,1,0,1,0,0|0,0,0]=2 104 B12R2.2302 BrC1=CC=C([C@@H]2CCN2)C=C1 F53752 [0,1,0,1,0,0|2,0,0]=4 105 B12R2.2302 CC1=CC=C(C2CCC2)C=C1 F53454 [0,1,0,1,0,0|2,0,0]=4 106 B12R2.2302 NC1=CC=C(C2CCC2)C=C1 D85595 [0,1,0,1,0,0|2,0,0]=4 107 B12R2.2302 NC1=CC=C([C@@H]2CCO2)C=C1 AT23927 [0,1,0,1,0,0|1,0,0]=3 108 B12R2.2 C1=CC=C([C@@H]2CCON2)C=C1 E71447 [0,1,0,1,0,0|1,0,0]=3 109 B12R2.22 Br[C@H]1C[C@@H](C2=CC=CC=C2)C1 AT21926 [0,1,0,1,0,0|2,0,0]=4 110 B12R2.22 Br[C@H]1C[C@H](C2=CC=CC=C2)C1 AT21928 [0,1,0,1,0,0|2,0,0]=4 111 B12R2.235 NC1CC1(F)C2=CC=CC=C2 AT23658 [0,1,0,1,0,0|2,0,0]=4 112 B12R2.235 N[C@@H]1C[C@@]1(F)C2=CC=CC=C2 AT23672 [0,1,0,1,0,0|2,0,0]=4 113 B12R2.235 N[C@H]1C[C@@]1(F)C2=CC=CC=C2 AT23673 [0,1,0,1,0,0|2,0,0]=4 114 B12R2.1081 BrC1=C2OCCNC2=CN=C1 AT12952 [0,1,0,1,0,0|2,0,0]=4 115 B12R2.1081 BrC1=C2OCCNC2=NC=C1 P19421 [0,1,0,1,0,0|2,0,0]=4 116 B12R2.1081 C=C1CCOC2=C1N=CC=C2 50589 [0,1,0,1,0,0|2,0,0]=4 117 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 W16102 [0,1,0,1,0,0|2,0,0]=4 118 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 W16103 [0,1,0,1,0,0|2,0,0]=4 119 B12R2.1081 IC1=C2OCCCC2=CN=C1 D74364 [0,1,0,1,0,0|2,0,0]=4 120 B12R2.1081 IC1=C2OCCOC2=NC=C1 D74454 [0,1,0,1,0,0|1,0,0]=3 121 B12R2.1081 N[C@H]1CCOC2=C1C=CN=C2 AT21206 [0,1,0,1,0,0|2,0,0]=4 122 B12R2.1081 N[C@H]1CCOC2=C1C=NC=C2 AT21208 [0,1,0,1,0,0|2,0,0]=4 123 B12R2.1081 N[C@H]1CCOC2=C1N=CC=C2 C91118 [0,1,0,1,0,0|2,0,0]=4 124 B12R2.1081 N[C@H]1CCOC2=C1N=CC=C2 C92086 [0,1,0,1,0,0|2,0,0]=4 125 B12R2.1081 N[C@H]1CCOC2=NC=CC=C21 AT21101 [0,1,0,1,0,0|2,0,0]=4 126 B12R2.1081 N[C@H]1CCOC2=NC=CC=C21 AT21102 [0,1,0,1,0,0|2,0,0]=4 127 B12R2.1081 O=C1CCOC2=C1C=CC=N2 AT19775 [0,1,0,1,0,0|1,0,1]=4 128 B12R2.1081 O=C1CCOC2=C1C=CN=C2 AT19772 [0,1,0,1,0,0|1,0,1]=4 129 B12R2.1081 OC1=C2OCCNC2=CC=C1 F20690 [0,1,0,1,0,0|1,0,0]=3 130 B12R2.1081 O[C@H]1CNCC2=C1C=CC=N2 97788 [0,1,0,1,0,0|2,0,0]=4 131 B12R2.225 IC1=C(OC2CC2)N=CC=C1 AT22751 [0,1,0,1,0,0|2,0,0]=4 132 B12R2.225 NC1=CC=CN=C1OC2CC2 AT11437 [0,1,0,1,0,0|2,0,0]=4 133 B12R2.517 BrC1=C([C@@H]2CCO2)C=CC=C1 AT23933 [0,1,0,1,0,0|1,0,0]=3 134 B12R2.517 FC1=C([C@@H]2CCN2)C=CC=C1 AT25420 [0,1,0,1,0,0|2,0,0]=4 135 B12R2.80 OC1CC1C2=CC=CC(Br)=C2 AT25163 [0,1,0,1,0,0|1,0,0]=3 136 B12R2.203 N[C@H]1CCC2=CC=CC(Cl)=C21 28300 [0,1,0,1,0,0|2,0,0]=4 137 B12R2.203 N[C@H]1COC2=CC=CC(Cl)=C21 59814 [0,1,0,1,0,0|1,0,0]=3 138 B12R2.203 N[C@H]1COC2=CC=CC(F)=C21 N11398 [0,1,0,1,0,0|1,0,0]=3 139 B12R2.203 O[C@H]1COC2=CC=CC(Br)=C21 AT23849 [0,1,0,1,0,0|0,0,0]=2 140 B12R2.203 O[C@H]1COC2=CC=CC(Cl)=C21 AT23845 [0,1,0,1,0,0|0,0,0]=2 141 B12R2.612 NC1=CC2=C(C=C1)C(=O)CO2 D76407 [0,1,0,1,0,0|0,0,2]=4 142 B12R2.612 N[C@H]1COC2=C1C=CC(Cl)=C2 59815 [0,1,0,1,0,0|1,0,0]=3 143 B12R2.612 N[C@H]1COC2=C1C=CC(Cl)=C2 F12585 [0,1,0,1,0,0|1,0,0]=3 144 B12R2.612 N[C@H]1COC2=C1C=CC(Cl)=C2 N16513 [0,1,0,1,0,0|1,0,0]=3 145 B12R2.612 N[C@H]1COC2=C1C=CC(F)=C2 N11243 [0,1,0,1,0,0|1,0,0]=3 146 B12R2.612 N[C@H]1COC2=C1C=CC(F)=C2 N13249 [0,1,0,1,0,0|1,0,0]=3 147 B12R2.612 OC1=CC2=C(C=C1)[C@@H](O)CO2 AT23843 [0,1,0,1,0,0|0,0,0]=2 148 B12R2.1286 BrC1=CC(NC2CC2)=CC=C1 AT17108 [0,1,0,1,0,0|2,0,0]=4 149 B12R2.1286 FC1=CC(OC2CC2)=CC=C1 D74663 [0,1,0,1,0,0|1,0,0]=3 150 B12R2.2313 BrC1=CC([C@@H]2CCO2)=CC=C1 AT23934 [0,1,0,1,0,0|1,0,0]=3 151 B12R2.2313 FC1=CC([C@@H]2CCN2)=CC=C1 AT25421 [0,1,0,1,0,0|2,0,0]=4 152 B12R2.1 C#C[C@H]1CCC2=C1C=CC=C2 C11457 [0,1,0,1,0,0|2,0,0]=4 153 B12R2.1 CN[C@H]1CCC2=C1C=CC=C2 AT22268 [0,1,0,1,0,0|2,0,0]=4 154 B12R2.1 CN[C@H]1CCC2=C1C=CC=C2 AT22269 [0,1,0,1,0,0|2,0,0]=4 155 B12R2.1 NC[C@H]1COC2=C1C=CN=C2 F53637 [0,1,0,1,0,0|2,0,0]=4 156 B12R2.1 O=C[C@@H]1COC2=C1C=CC=C2 AT24011 [0,1,0,1,0,0|0,0,1]=3 157 B12R2.1 OC[C@H]1COC2=C1C=CC=C2 86172 [0,1,0,1,0,0|0,0,0]=2 158 B12R2.1 OC[C@H]1COC2=C1C=CC=C2 AT24013 [0,1,0,1,0,0|0,0,0]=2 159 B12R2.1 OC[C@H]1COC2=C1C=CC=C2 AT24014 [0,1,0,1,0,0|0,0,0]=2 160 B12R2.23 OC1CCC1C2=CC=CC=C2 84063 [0,1,0,1,0,0|1,0,0]=3 161 B12R2.23 O[C@@H]1CO[C@@H]1C2=CC=CC=C2 E73295 [0,1,0,1,0,0|0,0,0]=2 162 B12R2.23 O[C@H]1CO[C@@H]1C2=CC=CC=C2 E73297 [0,1,0,1,0,0|0,0,0]=2 163 B12R2.2058 C1=CC=C(CC2CNC2)C=C1 P15109 [0,1,0,1,0,0|2,0,0]=4 164 B12R2.18 N[C@@H]1C2=C(C=CC=C2)C[C@@H]1F E72947 [0,1,0,1,0,0|2,0,0]=4 165 B12R2.18 N[C@H]1CC2=C(C=CC=C2)[C@H]1O C74202 [0,1,0,1,0,0|1,0,0]=3