0 B9R1.12 C(=O)/C=C/C1=CC=CN1 L166448 [0,0,0,0,0,0|1,0,0]=1 1 B9R1.12 CCCCC1=CC=CO1 CDS001204 [0,0,0,0,0,0|1,0,3]=4 2 B9R1.12 N#C/C=C/C1=CC=CS1 S679046 [0,0,0,0,0,0|1,1,1]=3 3 B9R1.12 N#CCCC1=CC=CO1 T208493 [0,0,0,0,0,0|1,0,3]=4 4 B9R1.12 NCCCC1=CC=CO1 CBR00236 [0,0,0,0,0,0|1,0,3]=4 5 B9R1.12 S=C=NCC1=CC=CO1 CDS003797 [0,0,0,0,0,0|1,1,2]=4 6 B8R1.8 N#CCC1=CC=CO1 JRD0290 [1,0,0,0,0,0|1,0,2]=4 7 B8R1.8 N#C[Hg]C1=CC=CO1 S815810 [1,0,0,0,0,0|2,0,1]=4 8 B8R1.8 NCCC1=CC=CO1 CBR02448 [1,0,0,0,0,0|1,0,2]=4 9 B8R1.8 O=CNC1=NC=CS1 PH004567 [1,0,0,0,0,0|2,1,0]=4 10 B8R1.8 ON=CC1=CC=CS1 S551848 [1,0,0,0,0,0|1,1,1]=4 11 B10R1.11 CCCC(=O)C1=CC=CO1 S593230 [0,1,0,0,0,0|1,0,2]=4 12 B10R1.16 C(=O)CCC1=CC=C(O1)C L159719 [0,1,0,0,0,0|0,0,2]=3 13 B10R1.16 C=CCCC1=CC=C(O1)C L159794 [0,1,0,0,0,0|1,0,2]=4 14 B10R1.21 O/N=C/C=C/C1=CC=CO1 S836478 [0,1,0,0,0,0|0,0,1]=2 15 B10R1.27 C/C(=C\C1=CC=CO1)/C=O PH011362 [0,1,0,0,0,0|0,0,0]=1 16 B10R1.66 CC(=O)/C=C/C1=CC=CN1 L162493 [0,1,0,0,0,0|1,0,0]=2 17 B10R1.66 CC(C)/N=C/C1=CC=CO1 PH008255 [0,1,0,0,0,0|2,0,1]=4 18 B10R1.66 NC(=S)NCC1=CC=CO1 CDS004582 [0,1,0,0,0,0|1,1,1]=4 19 B10R1.66 O=C(O)/C=C/C1=NC=CS1 CDS022230 [0,1,0,0,0,0|1,1,0]=3 20 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S814792 [0,1,0,0,0,0|0,0,0]=1 21 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S826022 [0,1,0,0,0,0|0,0,0]=1 22 B10R1.66 O=C([O-])/C=C\C1=CC=CO1 S826030 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.66 O=[N+]([O-])/C=C\C1=CC=CS1 S928135 [0,1,0,0,0,0|1,1,0]=3 24 B10R2.7 C1=CC2=C(C=C1)SC=N2 R587656 [0,0,0,1,0,0|2,1,0]=4 25 B10R2.7 C1=CC2=C(C=C1)[Se]C=N2 S440051 [0,0,0,1,0,0|2,1,0]=4 26 B10R2.7 C1=CC2=C(C=CN2)C=N1 PH010447 [0,0,0,1,0,0|3,0,0]=4 27 B10R2.7 C1=CC2=C(C=N1)NC=C2 CDS007514 [0,0,0,1,0,0|3,0,0]=4 28 B10R2.7 C1=CC2=C(S1)C=NC=N2 SYX00365 [0,0,0,1,0,0|2,1,0]=4 29 B10R2.7 C1=CC2=CC=NC=C2O1 SYX00443 [0,0,0,1,0,0|2,0,0]=3 30 B10R2.7 C1=CN=C2C=CNC2=C1 ADE000968 [0,0,0,1,0,0|2,0,0]=3 31 B10R2.7 C1=CN=C2C=NNC2=C1 BLN00003 [0,0,0,1,0,0|3,0,0]=4 32 B10R2.7 [NH+]1=CSC2=C1C=CC=C2 R241989 [0,0,0,1,0,0|2,1,0]=4 33 B10R1.17 C(=C/SC1=CC=CC=C1)\C T281522 [0,0,0,0,0,1|3,0,0]=4 34 B10R1.17 C(=C\C1=CC=CC=C1)\CN S302880 [0,0,0,0,0,1|2,0,1]=4 35 B10R1.17 C(=O)CSC1=CC=CC=C1 T216623 [0,0,0,0,0,1|2,0,1]=4 36 B10R1.17 C(=O)NNC1=CC=CC=C1 S984272 [0,0,0,0,0,1|3,0,0]=4 37 B10R1.17 C/C=C/SC1=CC=CC=C1 T282642 [0,0,0,0,0,1|3,0,0]=4 38 B10R1.17 CSC=CC1=CC=CC=C1 S332976 [0,0,0,0,0,1|3,0,0]=4 39 B7R1.1 Cl[Hg]C1=CC=CO1 S813176 [2,0,0,0,0,0|2,0,0]=4 40 B7R1.1 O=CC1=CC=NN1 CDS003145 [2,0,0,0,0,0|2,0,0]=4 41 B7R1.1 O=CC1=NNC=C1 CDS009918 [2,0,0,0,0,0|2,0,0]=4 42 B7R1.1 O=CC1=NOC=C1 CDS009683 [2,0,0,0,0,0|2,0,0]=4 43 B9R0.2 C/C=C/C=C/C=C/C(=O)O S439819 [0,1,1,0,0,0|1,0,0]=3 44 B9R1.11 C/C(=N/O)/C1=CC=CO1 S602906 [1,1,0,0,0,0|1,0,1]=4 45 B9R1.11 CCC(=O)C1=CC=CO1 CDS001525 [1,1,0,0,0,0|0,0,2]=4 46 B9R1.13 BrC(=CC1=CC=CO1)Br CFSS0001 [1,1,0,0,0,0|1,0,0]=3 47 B9R1.13 BrC(=CC1=CC=CS1)Br CFSS0002 [1,1,0,0,0,0|1,1,0]=4 48 B9R1.13 CC(=O)CC1=CC=CO1 CDS001522 [1,1,0,0,0,0|0,0,1]=3 49 B9R1.13 NC(=O)CC1=CC=CS1 S90671 [1,1,0,0,0,0|0,1,1]=4 50 B11R1.28 O/N=C/C=C/C1=CC=CC=C1 S566209 [0,1,0,0,0,1|1,0,1]=4 51 B11R1.91 C(=C\C1=CC=CC=C1)\C(=O)[O-] S303518 [0,1,0,0,0,1|1,0,0]=3 52 B11R1.91 O=C(O)/C=C/C1=CC=CC=C1 S826065 [0,1,0,0,0,1|1,0,0]=3 53 B11R1.91 O=C(O)/C=C/C1=CC=CC=N1 CDS014259 [0,1,0,0,0,1|1,0,0]=3 54 B11R1.91 O=C(O)/C=C/C1=CC=NC=C1 S786993 [0,1,0,0,0,1|1,0,0]=3 55 B11R1.91 O=C(O)/C=C/C1CCC=CO1 CDS022229 [0,1,0,0,0,1|0,0,2]=4 56 B11R1.91 O=C([O-])/C=C/C1=CC=CC=C1 S566357 [0,1,0,0,0,1|1,0,0]=3 57 B11R1.91 O=C([O-])/C=C/C1=CC=CC=C1 S573108 [0,1,0,0,0,1|1,0,0]=3 58 B11R1.91 O=[N+]([O-])/C=C/C1=CC=CN=C1 R437166 [0,1,0,0,0,1|2,0,0]=4 59 B11R1.77 CC(=O)CC(=O)C1=CC=CS1 TMT00516 [0,2,0,0,0,0|0,1,1]=4 60 B11R1.77 NC(CC(=O)O)C1=CC=CO1 PH003730 [0,2,0,0,0,0|0,0,2]=4 61 B11R1.75 CC1=CC=C(O1)/C=C/C(=O)O S136638 [0,2,0,0,0,0|0,0,0]=2 62 B11R1.75 CC1=CC=C(O1)CCC(=O)N T311464 [0,2,0,0,0,0|0,0,2]=4 63 B11R1.25 CCC(=O)/C=C/C1=CC=CN1 L167339 [0,2,0,0,0,0|1,0,0]=3 64 B11R1.25 COC(=O)/C=C/C1=CC=CS1 PH011225 [0,2,0,0,0,0|0,1,0]=3 65 B11R1.25 COC(=O)/C=C/C1=CNC=C1 R179809 [0,2,0,0,0,0|2,0,0]=4 66 B11R1.25 O=C(CCl)NCC1=CC=CO1 R468177 [0,2,0,0,0,0|1,0,1]=4 67 B11R1.25 O=C(CCl)OCC1=CC=CO1 S836451 [0,2,0,0,0,0|1,0,1]=4 68 B11R1.172 CC(=O)N/N=C/C1=CC=CO1 S592595 [0,2,0,0,0,0|1,0,0]=3 69 B11R1.172 CC(=O)NCCC1=CC=CO1 EME00428 [0,2,0,0,0,0|0,0,2]=4 70 B11R1.35 C/C(=C\C1=CC=CS1)/[N+](=O)[O-] TMT00067 [0,2,0,0,0,0|1,1,0]=4 71 B11R1.35 O=C(O)C(=S)CC1=CC=CO1 R787000 [0,2,0,0,0,0|0,0,1]=3 72 B11R1.84 C(=O)/C(=C/C1=CC=CO1)/C#N L306681 [0,2,0,0,0,0|0,0,0]=2 73 B11R1.84 C(=O)/C(=C/C1=CC=CS1)/C#N L132764 [0,2,0,0,0,0|0,1,0]=3 74 B11R1.84 C(=O)C(=CC1=CC=CS1)C=O L307459 [0,2,0,0,0,0|0,1,0]=3 75 B11R1.90 CC1=C(SC=C1)/C=C/C(=O)O T326682 [0,2,0,0,0,0|0,1,0]=3 76 B11R1.90 CN1C=CC=C1/C=C/C(=O)O CDS022227 [0,2,0,0,0,0|1,0,0]=3 77 B11R1.90 CN1N=CC=C1/C=C/C(=O)O CDS022768 [0,2,0,0,0,0|2,0,0]=4 78 B9R1.2 C(=O)C1=CC=CC(=N1)F CDS021920 [0,0,1,1,0,0|2,0,0]=4 79 B9R1.2 CC1=CC(=CC=C1)[IH2]=O T330566 [0,0,1,1,0,0|2,0,0]=4 80 B9R1.2 CC1=CN=CC(=C1)C=O CDS015706 [0,0,1,1,0,0|2,0,0]=4 81 B9R1.2 CSC1=CC=CC(=C1)O KOB0118 [0,0,1,1,0,0|2,0,0]=4 82 B9R1.2 NCC1=CC(=CC=C1)O CDS016848 [0,0,1,1,0,0|1,0,1]=4 83 B9R1.2 O=CC1=CC(=CN=C1)Cl ADE000371 [0,0,1,1,0,0|2,0,0]=4 84 B9R1.2 O=CC1=CC(=CN=C1)I ADE000370 [0,0,1,1,0,0|2,0,0]=4 85 B9R1.2 O=CC1=CC=NC(=C1)O CDS008008 [0,0,1,1,0,0|1,0,0]=3 86 B9R1.69 CC1=C(C=CC(=C1)O)N S430048 [0,0,1,1,0,0|1,0,1]=4 87 B9R1.69 CC1=CC=C(C=C1F)O CDS000245 [0,0,1,1,0,0|2,0,0]=4 88 B9R1.69 OC1=CC(=C(C=C1)Br)Cl CDS001095 [0,0,1,1,0,0|2,0,0]=4 89 B9R1.69 OC1=CC=C(C(=C1)Br)Cl CDS020664 [0,0,1,1,0,0|2,0,0]=4 90 B11R2.20 C1=CC2=C(C=C1)C=NC=C2 R702455 [0,0,0,1,0,1|2,0,0]=4 91 B11R2.20 C1=CC2=C(C=C1)[NH+]=CC=C2 S822752 [0,0,0,1,0,1|2,0,0]=4 92 B11R2.20 C1=CC2=CN=CC=C2N=C1 ADE000839 [0,0,0,1,0,1|2,0,0]=4 93 B11R2.20 C1=CC2=[N+](C=C1)C=CC=N2 S29867 [0,0,0,1,0,1|2,0,0]=4 94 B11R2.20 C1=CN=C2N=CC=CC2=C1 CDS021459 [0,0,0,1,0,1|2,0,0]=4 95 B11R2.20 P1CC=CC2=C1C=CC=C2 S835919 [0,0,0,1,0,1|2,0,0]=4 96 B11R2.2 C1=CSC(=C1)C2=NNC=C2 CDS004768 [0,1,0,1,0,0|1,1,0]=4 97 B11R2.106 BrC1=CC=CC2=C1OC=C2 CDS022937 [0,1,0,1,0,0|1,0,0]=3 98 B11R2.106 BrC1=CN=CC2=C1C=CN2 CDS023625 [0,1,0,1,0,0|2,0,0]=4 99 B11R2.106 ClC1=NC=CC2=C1C=CN2 ADE000994 [0,1,0,1,0,0|2,0,0]=4 100 B11R2.106 IC1=C2C=CNC2=NC=C1 ADE000928 [0,1,0,1,0,0|2,0,0]=4 101 B11R2.106 NC1=C2C=CNC2=NC=C1 ADE000973 [0,1,0,1,0,0|2,0,0]=4 102 B11R2.106 NC1=C2OC=CC2=NC=C1 ADE001178 [0,1,0,1,0,0|1,0,0]=3 103 B11R2.106 O=C1NC=CC2=C1OC=C2 SYX00434 [0,1,0,1,0,0|2,0,0]=4 104 B11R2.106 O=C1NC=CN2C1=CC=C2 SYX00423 [0,1,0,1,0,0|2,0,0]=4 105 B11R2.106 O=C1NC=NC2=C1C=CS2 JRD0205 [0,1,0,1,0,0|1,1,0]=4 106 B11R2.106 O=C1NN=CC2=CC=CN12 CBR02207 [0,1,0,1,0,0|2,0,0]=4 107 B11R2.106 OC1=C2C=CNC2=NC=C1 ADE000935 [0,1,0,1,0,0|1,0,1]=4 108 B11R2.106 OC1=CC=CC2=C1N=CO2 CDS009144 [0,1,0,1,0,0|1,0,1]=4 109 B11R2.106 OC1=CC=CC2=C1NC=C2 CDS005198 [0,1,0,1,0,0|2,0,0]=4 110 B11R2.106 OC1=NC=CC2=C1C=CO2 CVT00122 [0,1,0,1,0,0|0,0,1]=3 111 B11R2.10 O=C1NC2=NC=CC=C2O1 CDS005683 [0,1,0,1,0,0|2,0,0]=4 112 B11R2.10 S=C1NC2=C(O1)C=CC=C2 PH000231 [0,1,0,1,0,0|2,0,0]=4 113 B11R2.10 S=C1NC2=C(O1)C=CC=C2 PH000865 [0,1,0,1,0,0|2,0,0]=4 114 B11R2.10 S=C1OC2=C(O1)C=CC=C2 L162752 [0,1,0,1,0,0|2,0,0]=4 115 B11R2.191 O=CC1=CN=C2N1C=CS2 OTV000445 [0,1,0,1,0,0|1,1,0]=4 116 B11R2.36 BrC1=CC=C2NC=CC2=N1 CDS022967 [0,1,0,1,0,0|2,0,0]=4 117 B11R2.36 BrC1=CC=C2NC=CC2=N1 PHB00045 [0,1,0,1,0,0|2,0,0]=4 118 B11R2.36 BrC1=CC=C2OC=NC2=C1 BML00292 [0,1,0,1,0,0|2,0,0]=4 119 B11R2.36 BrC1=CC=C2OC=NC2=C1 CDS016654 [0,1,0,1,0,0|2,0,0]=4 120 B11R2.36 BrC1=CC=C2SC=CC2=C1 CDS014001 [0,1,0,1,0,0|1,1,0]=4 121 B11R2.36 BrC1=CN=C2C=CNC2=C1 ADE000947 [0,1,0,1,0,0|2,0,0]=4 122 B11R2.36 BrC1=CN=C2C=COC2=C1 ADE001159 [0,1,0,1,0,0|1,0,0]=3 123 B11R2.36 BrC1=CN=C2OC=CC2=C1 ADE001191 [0,1,0,1,0,0|2,0,0]=4 124 B11R2.36 ClC1=CC=C2NC=CC2=N1 ADE000995 [0,1,0,1,0,0|2,0,0]=4 125 B11R2.36 ClC1=CN=C2C=CNC2=C1 ADE000965 [0,1,0,1,0,0|2,0,0]=4 126 B11R2.36 ClC1=CN=C2C=COC2=C1 ADE001142 [0,1,0,1,0,0|1,0,0]=3 127 B11R2.36 FC1=CC2=C(C=C1)OC=N2 CDS022749 [0,1,0,1,0,0|2,0,0]=4 128 B11R2.36 IC1=CN=C2C=CNC2=C1 ADE000967 [0,1,0,1,0,0|2,0,0]=4 129 B11R2.36 IC1=CN=C2C=COC2=C1 ADE001138 [0,1,0,1,0,0|1,0,0]=3 130 B11R2.36 NC1=CC=C2N=COC2=C1 CDS013806 [0,1,0,1,0,0|2,0,0]=4 131 B11R2.36 NC1=CN=C2C=CNC2=C1 ADE000966 [0,1,0,1,0,0|2,0,0]=4 132 B11R2.36 OC1=CN=C2C=CNC2=C1 ADE000960 [0,1,0,1,0,0|2,0,0]=4 133 B11R2.36 OC1=CN=C2C=COC2=C1 ADE001146 [0,1,0,1,0,0|1,0,0]=3 134 B11R2.60 O=C1C=CC2C1C=CC2=O L160814 [0,1,0,1,0,0|1,0,1]=4 135 B11R2.60 [C@H]12C=CC(=O)[C@H]1C=CC2=O T244295 [0,1,0,1,0,0|1,0,1]=4