0 B10R1.66 CC(=O)/C=C/C1=CC=CN1 L162493 [0,0,0,0,0,0|1,0,2]=3 1 B10R1.66 CC(=O)CCN1C=CC=N1 S533009 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.66 CC(=O)CSC1=NC=CS1 PH010145 [0,0,0,0,0,0|2,1,0]=3 3 B10R1.66 CC(C)/N=C/C1=CC=CO1 PH008255 [0,0,0,0,0,0|2,0,2]=4 4 B10R1.66 CC(N)CCN1C=CC=N1 CBR01361 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.66 NC(=S)NCC1=CC=CO1 CDS004582 [0,0,0,0,0,0|2,1,0]=3 6 B10R1.66 O=C(O)CCC1=CON=C1 CDS008176 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.66 O=C(O)CCN1C=CC=N1 CBR00771 [0,0,0,0,0,0|3,0,0]=3 8 B10R1.66 O=C(O)CCN1C=CN=C1 CDS007822 [0,0,0,0,0,0|4,0,0]=4 9 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S814792 [0,0,0,0,0,0|1,0,2]=3 10 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S826022 [0,0,0,0,0,0|1,0,2]=3 11 B10R1.66 O=C([O-])/C=C\C1=CC=CO1 S826030 [0,0,0,0,0,0|1,0,2]=3 12 B9R1.12 C(=O)/C=C/C1=CC=CN1 L166448 [1,0,0,0,0,0|1,0,2]=4 13 B9R1.12 CCCCC1=CC=CO1 CDS001204 [1,0,0,0,0,0|0,0,1]=2 14 B9R1.12 CCCCC1=CC=CS1 CDS001487 [1,0,0,0,0,0|0,1,1]=3 15 B9R1.12 N#CCCC1=CC=CO1 T208493 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.12 N#CCCC1=CC=CS1 PH001287 [1,0,0,0,0,0|1,1,1]=4 17 B9R1.12 NCCCC1=CC=CO1 CBR00236 [1,0,0,0,0,0|1,0,1]=3 18 B9R1.12 S=C=NCC1=CC=CO1 CDS003797 [1,0,0,0,0,0|1,1,1]=4 19 B11R1.25 CCC(=O)/C=C/C1=CC=CN1 L167339 [0,1,0,0,0,0|1,0,2]=4 20 B11R1.25 COC(=O)/C=C/C1=CC=CS1 PH011225 [0,1,0,0,0,0|0,1,2]=4 21 B11R1.25 COC(=O)CCC1=CC=CN1 CDS005344 [0,1,0,0,0,0|1,0,0]=2 22 B11R1.25 O=C(CCl)NCC1=CC=CO1 R468177 [0,1,0,0,0,0|1,0,0]=2 23 B11R1.25 O=C(CCl)NCC1=CC=CS1 PH003716 [0,1,0,0,0,0|1,1,0]=3 24 B11R1.25 O=C(CCl)OCC1=CC=CO1 S836451 [0,1,0,0,0,0|1,0,0]=2 25 B11R1.35 CC(CN1C=CC=N1)C(=O)O CBR00373 [0,1,0,0,0,0|3,0,0]=4 26 B11R1.35 NC(CC1=CNC=N1)C(=O)O S580945 [0,1,0,0,0,0|3,0,0]=4 27 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O CDS005041 [0,1,0,0,0,0|3,0,0]=4 28 B11R1.35 N[C@@H](CC1=CSC=N1)C(=O)O CDS005165 [0,1,0,0,0,0|3,0,0]=4 29 B11R1.35 O=C(O)C(=S)CC1=CC=CO1 R787000 [0,1,0,0,0,0|1,0,1]=3 30 B11R1.75 CC1=CC=C(O1)/C=C/C(=O)O S136638 [0,1,0,0,0,0|1,0,2]=4 31 B11R1.75 CC1=CC=C(O1)CCC(=O)N T311464 [0,1,0,0,0,0|1,0,0]=2 32 B11R1.75 CC1=CN(N=C1)CCC(=O)O CBR00219 [0,1,0,0,0,0|3,0,0]=4 33 B11R1.75 CC1=NN(C=C1)CCC(=O)O CBR00193 [0,1,0,0,0,0|3,0,0]=4 34 B11R1.75 CC1=NOC(=N1)CCC(=O)O T317187 [0,1,0,0,0,0|3,0,0]=4 35 B11R1.75 NC1=NC(=CS1)CCC(=O)O CBR00812 [0,1,0,0,0,0|3,0,0]=4 36 B11R1.75 NC1=NC=C(S1)CCC(=O)O CDS024310 [0,1,0,0,0,0|2,1,0]=4 37 B11R1.75 O=C(O)CCC1=CC(=NO1)Cl CBR00339 [0,1,0,0,0,0|2,0,0]=3 38 B11R1.77 CC(=O)CC(=O)C1=CC=CS1 TMT00516 [0,1,0,0,0,0|0,1,1]=3 39 B11R1.77 CC(CC(=O)O)N1C=CC=N1 CBR00237 [0,1,0,0,0,0|3,0,0]=4 40 B11R1.77 NC(CC(=O)O)C1=CC=CO1 PH003730 [0,1,0,0,0,0|1,0,0]=2 41 B11R1.77 NC(CC(=O)O)C1=CC=CS1 PH003731 [0,1,0,0,0,0|1,1,0]=3 42 B11R1.90 CC1=C(SC=N1)CCC(=O)O CBR00359 [0,1,0,0,0,0|2,1,0]=4 43 B11R2.845 CC(=O)C1CC2C=CC1C2 PH000673 [0,0,0,1,0,0|1,0,2]=4 44 B9R1.13 BrC(=CC1=CC=CO1)Br CFSS0001 [0,0,0,0,1,0|2,0,1]=4 45 B9R1.13 CC(=O)CC1=CC=CO1 CDS001522 [0,0,0,0,1,0|0,0,0]=1 46 B9R1.13 CC(=O)CN1C=CC=N1 CBR00875 [0,0,0,0,1,0|2,0,0]=3 47 B9R1.13 CC(=O)NC1=CSC=C1 S943886 [0,0,0,0,1,0|3,0,0]=4 48 B9R1.13 CC(O)CC1=CC=CS1 S365017 [0,0,0,0,1,0|0,1,2]=4 49 B9R1.13 NC(=O)CC1=CC=CS1 S90671 [0,0,0,0,1,0|1,1,0]=3 50 B9R1.13 O=C(O)CC1=CNC=C1 CDS023068 [0,0,0,0,1,0|3,0,0]=4 51 B9R1.13 O=C(O)CC1=CSC=N1 CDS019681 [0,0,0,0,1,0|3,0,0]=4 52 B9R1.13 O=C(O)CC1=CSC=N1 OTV000637 [0,0,0,0,1,0|3,0,0]=4 53 B9R1.13 O=C(O)CC1=NC=CS1 CDS019262 [0,0,0,0,1,0|2,1,0]=4 54 B11R1.91 C1(C=CCC=C1)COC(=O)C T175498 [0,0,0,0,0,1|2,0,1]=4 55 B11R1.91 C=C(C)CNC1=CC=CC=C1 S352047 [0,0,0,0,0,1|3,0,0]=4 56 B11R1.91 C=C(C)CSC1=CC=CC=C1 S614203 [0,0,0,0,0,1|3,0,0]=4 57 B11R1.91 CC(=O)CSC1=CC=CC=C1 PH011676 [0,0,0,0,0,1|2,0,0]=3 58 B11R1.91 CC(=O)NCC1=NC=CC=C1 EME00285 [0,0,0,0,0,1|2,0,0]=3 59 B11R1.91 CC(=O)OCC1=CC=NC=C1 PH011000 [0,0,0,0,0,1|2,0,0]=3 60 B11R1.91 CC(N)CCC1=CC=CC=C1 S363766 [0,0,0,0,0,1|2,0,1]=4 61 B11R1.91 CN(C)CCC1=CC=NC=C1 PH000201 [0,0,0,0,0,1|3,0,0]=4 62 B11R1.91 CN(C)CCC1=CN=CC=N1 PH012649 [0,0,0,0,0,1|3,0,0]=4 63 B11R1.91 CN(C)CCC1=NC=CC=C1 PH000750 [0,0,0,0,0,1|3,0,0]=4 64 B11R1.91 CN(C)CCC1=NC=CC=C1 S456276 [0,0,0,0,0,1|3,0,0]=4 65 B11R1.91 CN(N)CCC1=CC=CC=C1 PH013245 [0,0,0,0,0,1|3,0,0]=4 66 B11R1.91 CN(O)CCC1=CC=NC=C1 PH008939 [0,0,0,0,0,1|2,0,1]=4 67 B11R1.91 CS(=O)CCC1=CC=CC=N1 PH013755 [0,0,0,0,0,1|2,0,0]=3 68 B11R1.91 N=C(N)CCC1=NC=CC=C1 PH015393 [0,0,0,0,0,1|3,0,0]=4 69 B11R1.91 NC(=O)CC[N+]1=CC=CC=C1 S343315 [0,0,0,0,0,1|3,0,0]=4 70 B11R1.91 NC(=O)CNC1=CC=CC=C1 PH010726 [0,0,0,0,0,1|3,0,0]=4 71 B11R1.91 NC(=O)CSC1=CC=CC=C1 PH011181 [0,0,0,0,0,1|3,0,0]=4 72 B11R1.91 NC(=O)OCC1=CN=CC=C1 PH007236 [0,0,0,0,0,1|3,0,0]=4 73 B11R1.91 O=C(O)CCC1=CC=NC=C1 CDS002094 [0,0,0,0,0,1|2,0,0]=3 74 B11R1.91 O=C(O)CCC1=NC=CC=N1 S217417 [0,0,0,0,0,1|2,0,0]=3 75 B11R1.91 O=C(O)CCC1=NC=CN=C1 CDS022931 [0,0,0,0,0,1|2,0,0]=3 76 B11R1.91 O=C(O)CNC1=NC=CC=C1 R411434 [0,0,0,0,0,1|3,0,0]=4 77 B11R1.91 O=C(O)CSC1=CC=CC=N1 CDS002508 [0,0,0,0,0,1|3,0,0]=4 78 B11R1.91 O=C([O-])COC1=CC=CC=C1 R257494 [0,0,0,0,0,1|3,0,0]=4 79 B11R1.91 O=C([O-])CSC1=CC=CC=C1 T288012 [0,0,0,0,0,1|3,0,0]=4 80 B11R1.172 CC(=O)N/N=C/C1=CC=CO1 S592595 [0,0,0,0,0,1|1,0,1]=3 81 B11R1.172 CC(=O)NCCC1=CC=CO1 EME00428 [0,0,0,0,0,1|0,0,0]=1 82 B11R1.172 CC(=O)NCCC1=CN=CN1 R269115 [0,0,0,0,0,1|2,0,0]=3 83 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,0,1,0,0,0|1,0,1]=4 84 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,0,1,0,0,0|1,0,0]=3 85 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,1,0,0,0|1,0,1]=4 86 B8R1.8 CCCN1C=CC=C1 PH010280 [2,0,0,0,0,0|2,0,0]=4 87 B8R1.8 CNCC1=CC=CS1 CDS004831 [2,0,0,0,0,0|1,1,0]=4 88 B8R1.8 CNCC1=CC=CS1 PH012021 [2,0,0,0,0,0|1,1,0]=4 89 B8R1.8 N#CCC1=CC=CO1 JRD0290 [2,0,0,0,0,0|1,0,1]=4 90 B8R1.8 NCCC1=CC=CO1 CBR02448 [2,0,0,0,0,0|1,0,0]=3 91 B10R1.11 CCCC(=O)C1=CC=CO1 S593230 [1,1,0,0,0,0|0,0,2]=4 92 B10R1.11 CCCC(N)C1=CC=CS1 CBR00906 [1,1,0,0,0,0|0,1,1]=4 93 B10R1.11 CNC[C@@H](O)C1=CC=CO1 PH008825 [1,1,0,0,0,0|1,0,0]=3 94 B10R1.16 C(=O)CCC1=CC=C(O1)C L159719 [1,1,0,0,0,0|0,0,0]=2 95 B10R1.16 C=CCCC1=CC=C(O1)C L159794 [1,1,0,0,0,0|0,0,1]=3 96 B10R1.27 C/C(=C\C1=CC=CO1)/C=O PH011362 [1,1,0,0,0,0|0,0,2]=4 97 B10R1.54 CC1=CC=C(O1)CN(C)C S508993 [0,1,0,0,1,0|2,0,0]=4 98 B12R1.21 CC(=O)CSC1=CC=C(C=C1)Br VBP00216 [0,1,0,0,0,1|2,0,0]=4 99 B12R1.21 CC(=O)NCC1=CC=C(C=C1)Cl PH009464 [0,1,0,0,0,1|2,0,0]=4 100 B12R1.21 CC(=O)OCC1=CC=C(C=C1)C S528498 [0,1,0,0,0,1|2,0,0]=4 101 B12R1.21 NC(=O)CCC1=CC=C(C=C1)O CDS020808 [0,1,0,0,0,1|2,0,0]=4 102 B12R1.27 CCC(=O)CCC1=CC=CC=C1 S570338 [0,1,0,0,0,1|1,0,0]=3 103 B12R1.27 CNC(=O)OCC1=CN=CC=C1 PH009398 [0,1,0,0,0,1|2,0,0]=4 104 B12R1.27 COC(=O)NCC1=CC=CC=C1 S594148 [0,1,0,0,0,1|2,0,0]=4 105 B12R1.27 NCC(=O)OCC1=CC=CC=C1 S678368 [0,1,0,0,0,1|2,0,0]=4 106 B12R1.27 NNC(=O)CCC1=CC=CC=C1 PH010195 [0,1,0,0,0,1|2,0,0]=4 107 B12R1.27 O=C(CBr)NCC1=CC=CC=C1 CBR01981 [0,1,0,0,0,1|2,0,0]=4 108 B12R1.27 O=C(CBr)NCC1=NC=CC=C1 PH015342 [0,1,0,0,0,1|2,0,0]=4 109 B12R1.27 O=C(CCl)CCC1=CC=CC=C1 PH016229 [0,1,0,0,0,1|1,0,0]=3 110 B12R1.43 CC(CC1=CC=CC=C1)C(=O)N S101400 [0,1,0,0,0,1|2,0,0]=4 111 B12R1.43 CC(CC1=CC=CC=C1)C(=O)N S494143 [0,1,0,0,0,1|2,0,0]=4 112 B12R1.43 CC(CC1=CC=CC=C1)C(=O)N S497290 [0,1,0,0,0,1|2,0,0]=4 113 B12R1.43 NC(CC1=CC=CC=N1)C(=O)O CDS020095 [0,1,0,0,0,1|2,0,0]=4 114 B12R1.43 NC(CC1=CC=CN=C1)C(=O)O CDS020090 [0,1,0,0,0,1|2,0,0]=4 115 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O PH000113 [0,1,0,0,0,1|2,0,0]=4 116 B12R1.43 O=C(O)C(Br)CC1=CC=CC=C1 T136158 [0,1,0,0,0,1|2,0,0]=4 117 B12R1.43 O=C(O)C(O)CC1=CC=CN=C1 CDS008837 [0,1,0,0,0,1|2,0,0]=4 118 B12R1.43 O=C([O-])C(O)CC1=CC=CC=C1 S789089 [0,1,0,0,0,1|2,0,0]=4 119 B12R1.107 C[C@H](CC(=O)O)C1=CC=CC=C1 PH000708 [0,1,0,0,0,1|2,0,0]=4 120 B12R1.125 CC(=O)COC1=C(C=CC=C1)Br OTV000351 [0,1,0,0,0,1|2,0,0]=4 121 B12R1.125 CC(=O)OCC1=C(C=NC=C1)C T161446 [0,1,0,0,0,1|2,0,0]=4 122 B12R1.125 CC(=O)OCC1=C(C=NC=C1)Cl T161071 [0,1,0,0,0,1|2,0,0]=4 123 B12R1.125 O=C(O)CCC1=C(C=CC=C1)Cl PH000054 [0,1,0,0,0,1|2,0,0]=4 124 B12R1.226 CC(=O)COC1=CC=CC(=C1)Br OTV000350 [0,1,0,0,0,1|2,0,0]=4 125 B12R1.226 NC1=CC(=CC=C1)CCC(=O)O CDS000895 [0,1,0,0,0,1|2,0,0]=4 126 B12R1.226 O=C(O)CCC1=CC=CC(=C1)O PH011597 [0,1,0,0,0,1|2,0,0]=4 127 B12R1.105 O=C(O)CCCC1=CC=C(S1)Br CDS012377 [0,1,0,0,0,1|1,1,0]=4 128 B12R1.105 O=C(O)CSCC1=CC=C(S1)Cl EME00122 [0,1,0,0,0,1|1,1,0]=4 129 B12R1.260 NC(=O)NC(=O)CC1=CC=CO1 PH009062 [0,1,0,0,0,1|1,0,1]=4 130 B12R1.477 COC(=O)CCCC1=CC=CS1 EME00030 [0,1,0,0,0,1|0,1,0]=3 131 B12R1.477 COC(=O)N/N=C/C1=CC=CO1 PH008634 [0,1,0,0,0,1|1,0,1]=4 132 B12R1.477 O=C(CCl)CNCC1=CC=CO1 TMT00389 [0,1,0,0,0,1|0,0,0]=2 133 B12R1.26 COC(=O)/C=C/C1=CC=C(O1)Br T119075 [0,2,0,0,0,0|0,0,2]=4 134 B12R1.26 COC(=O)CCC1=CSC(=N1)N CDS020848 [0,2,0,0,0,0|2,0,0]=4 135 B12R1.51 CCOC(=O)CCN1C=CC=C1 PH010765 [0,2,0,0,0,0|2,0,0]=4 136 B12R1.51 N#CCC(=O)NCC1=CC=CO1 TMT00066 [0,2,0,0,0,0|1,0,0]=3 137 B12R1.108 COC(=O)[C@H](N)CC1=CNC=N1 CDS003872 [0,2,0,0,0,0|2,0,0]=4 138 B12R1.120 [C@@H](N)(C(=O)O)C(O)C1=CC=CS1 S445967 [0,2,0,0,0,0|1,1,0]=4 139 B12R1.298 O=C(O)/C(=N\O)/CC1=CC=CO1 PH008139 [0,2,0,0,0,0|1,0,1]=4 140 B12R1.265 CS(=O)(=O)CC(=O)C1=CC=CO1 T119660 [0,2,0,0,0,0|1,0,1]=4 141 B12R1.476 CC(=O)OC(C#N)C1=CC=CO1 S389609 [0,2,0,0,0,0|1,0,0]=3 142 B10R1.18 CC(=O)CC1=CC=CC=N1 CDS009231 [0,0,1,1,0,0|1,0,1]=4 143 B10R1.18 CC(=O)CC1=CC=CN=C1 CBR01416 [0,0,1,1,0,0|1,0,1]=4 144 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 S596604 [0,0,1,1,0,0|2,0,0]=4 145 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 S616583 [0,0,1,1,0,0|2,0,0]=4 146 B10R1.1 C=CCC1=CCC(=O)CC1 T220620 [0,0,1,1,0,0|1,0,0]=3 147 B10R1.71 CC1=CC=CC=C(CC1)C T190071 [0,0,1,1,0,0|2,0,0]=4 148 B12R2.24 O=C1COC2=CC=CC=C2C1 PH015428 [0,0,0,1,0,1|2,0,0]=4 149 B12R2.6 CC1=NNC(C1)C2=CC=CO2 PH004944 [0,0,0,1,0,1|2,0,0]=4 150 B12R2.6 O=C1NCC(O1)C2=CC=CO2 PH003759 [0,0,0,1,0,1|1,0,0]=3 151 B12R2.76 CN1C=CC(=N1)C2CC(=O)C2 PH019574 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.7 CC(=O)C1=CNC=C1 CDS015198 [0,0,0,0,2,0|2,0,0]=4 153 B8R1.7 CC(=O)C1=NC=CN1 CBR02095 [0,0,0,0,2,0|2,0,0]=4 154 B8R1.7 N=C(N)C1=CC=CO1 CBR00909 [0,0,0,0,2,0|2,0,0]=4 155 B8R1.7 NC(=O)C1=CC=CN1 CDS004399 [0,0,0,0,2,0|2,0,0]=4 156 B8R1.7 NC(=S)C1=CC=CO1 BOG00126 [0,0,0,0,2,0|1,1,0]=4 157 B8R1.7 O=C(O)C1=CC=CO1 S927228 [0,0,0,0,2,0|1,0,0]=3 158 B10R1.17 C(=O)CSC1=CC=CC=C1 T216623 [1,0,0,0,0,1|2,0,0]=4 159 B10R1.17 CNCCC1=CC=NC=C1 CDS007517 [1,0,0,0,0,1|2,0,0]=4 160 B10R1.17 CNCCC1=NC=CC=C1 R750492 [1,0,0,0,0,1|2,0,0]=4 161 B10R1.17 COCCC1=CC=NC=C1 PH007374 [1,0,0,0,0,1|2,0,0]=4 162 B10R1.17 CSCCC1=NC=CC=C1 PH007369 [1,0,0,0,0,1|2,0,0]=4 163 B12R1.252 CC(=O)CCSC1=CC=CC=C1 S635030 [0,0,0,0,0,2|1,0,0]=3 164 B12R1.252 CC(=O)CSCC1=CC=CC=C1 S646199 [0,0,0,0,0,2|1,0,0]=3 165 B12R1.252 CC(=O)NCCC1=CC=CC=C1 S581887 [0,0,0,0,0,2|1,0,0]=3 166 B12R1.252 CC(=O)OCCC1=NC=CC=C1 PH006794 [0,0,0,0,0,2|1,0,0]=3 167 B12R1.252 CC(=O)O[Hg]CC1=CC=CC=C1 S881120 [0,0,0,0,0,2|2,0,0]=4 168 B12R1.252 NC(=O)CCCC1=CC=CC=C1 S669202 [0,0,0,0,0,2|2,0,0]=4 169 B12R1.252 NC(=O)CSCC1=CC=CC=C1 S614386 [0,0,0,0,0,2|2,0,0]=4 170 B12R1.252 NC(=O)NCCC1=CC=CC=C1 PH010316 [0,0,0,0,0,2|2,0,0]=4 171 B12R1.252 O=C(Cl)CCCC1=CC=CC=C1 PH000271 [0,0,0,0,0,2|2,0,0]=4 172 B12R1.252 O=C(O)CCNC1=CC=CC=C1 R155780 [0,0,0,0,0,2|2,0,0]=4 173 B12R1.252 O=C(O)CCSC1=CC=CC=C1 L305855 [0,0,0,0,0,2|2,0,0]=4 174 B12R1.252 O=C(O)CC[Te]C1=CC=CC=C1 S949442 [0,0,0,0,0,2|2,0,0]=4 175 B12R1.252 O=C(O)CNCC1=NC=CC=C1 PH014769 [0,0,0,0,0,2|2,0,0]=4 176 B12R1.255 O=C(O)CCCCC1=CC=CS1 R436631 [0,0,0,0,0,2|1,1,0]=4