0 B10R1.17 CCCCC1=CC=CC=N1 180367 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.17 N#CCCC1=CC=NC=C1 024695 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.17 NCCOC1=CN=CC=C1 044845 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.17 O\N=C\CC1=CC=CC=C1 180100 [0,0,0,0,0,0|1,0,1]=2 4 B9R1.8 CCC[N+]1=CC=CC=C1 243010 [1,0,0,0,0,0|1,0,0]=2 5 B9R1.8 CCOC1=CC=CN=C1 180053 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.8 CNCC1=NC=CC=N1 076808 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.8 N#CC[N+]1=CC=CC=C1 181003 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.1 CCCCC1=CC=C(S)C=C1 023116 [0,1,0,0,0,0|1,0,0]=2 9 B11R1.1 CCCCC1=CN=C(C)C=C1 032636 [0,1,0,0,0,0|2,0,0]=3 10 B11R1.1 CCCSC1=CC=C(Cl)C=C1 094923 [0,1,0,0,0,0|2,0,0]=3 11 B11R1.1 CC\N=C\C1=CC=C(C)C=C1 180176 [0,1,0,0,0,0|2,0,1]=4 12 B11R1.1 COCOC1=CC=C(Br)C=C1 235426 [0,1,0,0,0,0|3,0,0]=4 13 B11R1.1 OCCCC1=CC=C(O)C=C1 209107 [0,1,0,0,0,0|0,0,0]=1 14 B11R1.16 C=C(CCO)C1=CC=NC=C1 180182 [0,1,0,0,0,0|1,0,1]=3 15 B11R1.16 CC(CCO)C1=CC=NC=C1 032552 [0,1,0,0,0,0|1,0,0]=2 16 B11R1.16 CCCC(C)C1=NC=CC=C1 102203 [0,1,0,0,0,0|2,0,0]=3 17 B11R1.16 C\C(=C/CO)C1=NC=CC=C1 099298 [0,1,0,0,0,0|1,0,2]=4 18 B11R1.17 CC1=C(CCCO)C=CN=C1 180193 [0,1,0,0,0,0|1,0,0]=2 19 B11R1.17 CC1=CC=CC=C1OCCN 057697 [0,1,0,0,0,0|2,0,0]=3 20 B11R1.17 CCCSC1=C(Cl)C=CC=C1 094634 [0,1,0,0,0,0|2,0,0]=3 21 B11R1.17 COCCC1=[N+]([O-])C=CC=C1 180207 [0,1,0,0,0,0|3,0,0]=4 22 B11R1.17 N#CCSC1=C(Cl)C=CC=C1 097737 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.24 CC1=CC=CC(SCCO)=C1 019400 [0,1,0,0,0,0|1,0,0]=2 24 B11R1.24 CCCCC1=NC(F)=CC=C1 094605 [0,1,0,0,0,0|2,0,0]=3 25 B11R1.24 CCCSC1=CC(C)=CC=C1 094817 [0,1,0,0,0,0|2,0,0]=3 26 B11R1.24 CCCSC1=CC(Cl)=CC=C1 095027 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.24 CCCSC1=CC=CC(Br)=C1 094806 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.24 COCCC1=NC=CC(C)=C1 180192 [0,1,0,0,0,0|3,0,0]=4 29 B11R1.24 N#CCSC1=CC(Br)=CC=C1 098213 [0,1,0,0,0,0|2,0,1]=4 30 B11R1.24 NCCOC1=CC=CC(F)=C1 059229 [0,1,0,0,0,0|2,0,0]=3 31 B11R1.28 CCCSCC1=CC=CC=C1 094802 [0,1,0,0,0,0|1,0,0]=2 32 B11R1.28 COCCOC1=CC=CC=C1 336003 [0,1,0,0,0,0|1,0,0]=2 33 B11R1.40 CCC(C)SC1=CC=CC=C1 094611 [0,1,0,0,0,0|2,0,0]=3 34 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 048350 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.91 CC(C)SCC1=CC=CC=C1 095090 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.91 CC(O)CCC1=CC=NC=C1 105817 [0,1,0,0,0,0|1,0,0]=2 37 B11R1.91 O=C(O)CNC1=CC=CC=[NH+]1 180553 [0,1,0,0,0,0|2,0,1]=4 38 B11R2.4 CC1CC1C2=CC=NC=C2 032688 [0,0,0,1,0,0|2,0,0]=3 39 B10R1.1 CC1=CN=C(CCO)C=C1 032578 [1,1,0,0,0,0|1,0,0]=3 40 B10R1.4 CNCC1=CC=CC=C1Cl 060304 [1,1,0,0,0,0|1,0,0]=3 41 B10R1.4 [O-][N+]1=CC=CC=C1CCO 180119 [1,1,0,0,0,0|1,0,0]=3 42 B10R1.10 C=CCC1=CC(Br)=CC=C1 200068 [1,1,0,0,0,0|0,0,2]=4 43 B10R1.10 CC1=CC=CC(CCBr)=C1 020899 [1,1,0,0,0,0|1,0,0]=3 44 B10R1.10 CCCC1=CC(N)=NC=C1 024686 [1,1,0,0,0,0|1,0,0]=3 45 B10R1.10 CCSC1=CC(C)=CC=C1 094840 [1,1,0,0,0,0|1,0,0]=3 46 B10R1.10 CCSC1=CC(Cl)=CC=C1 095029 [1,1,0,0,0,0|1,0,0]=3 47 B10R1.10 CNCC1=CC=CC(Cl)=C1 222557 [1,1,0,0,0,0|1,0,0]=3 48 B10R1.10 [C-]#[N+]CC1=CC=CC(Cl)=C1 021061 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.15 C=C(CO)C1=CC=CC=N1 180101 [1,1,0,0,0,0|1,0,1]=4 50 B10R1.15 CCC(C)C1=NC=CC=C1 102205 [1,1,0,0,0,0|1,0,0]=3 51 B10R1.15 C\C(=N\O)C1=CC=CC=C1 184803 [1,1,0,0,0,0|1,0,1]=4 52 B10R1.15 OC(CF)c1ccccc1 195755 [1,1,0,0,0,0|1,0,0]=3 53 B10R1.15 [C-]#[N+][C@@H](C)C1=CC=CC=C1 021085 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.18 CN(C)CC1=CC=CN=C1 024691 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.18 O=C(O)C[N+]1=CC=CC=C1 181870 [1,1,0,0,0,0|1,0,1]=4 56 B12R1.1 CCCCCC1=CN=C(C)C=C1 098788 [0,2,0,0,0,0|2,0,0]=4 57 B12R1.1 CCCCOC1=CC=C(Br)C=C1 080308 [0,2,0,0,0,0|1,0,0]=3 58 B12R1.1 CCCNCC1=CC=C(C)C=C1 523051 [0,2,0,0,0,0|1,0,0]=3 59 B12R1.1 COCCSC1=CC=C(C)C=C1 094920 [0,2,0,0,0,0|1,0,0]=3 60 B12R1.1 COCCSC1=CC=C(Cl)C=C1 094919 [0,2,0,0,0,0|1,0,0]=3 61 B12R1.1 N#CCSCC1=CC=C(F)C=C1 033047 [0,2,0,0,0,0|1,0,1]=4 62 B12R1.21 NC1=CC=C(OCC(=O)O)C=C1 093009 [0,2,0,0,0,0|1,0,1]=4 63 B12R1.21 O=C(O)CSC1=CC=C(Cl)C=C1 086592 [0,2,0,0,0,0|1,0,1]=4 64 B12R1.69 CC1=CC(C)=C(OCCN)C=C1 060050 [0,2,0,0,0,0|2,0,0]=4 65 B12R1.69 CCCSC1=C(Cl)C=C(Cl)C=C1 094718 [0,2,0,0,0,0|2,0,0]=4 66 B12R1.69 NNCCC1=C(Cl)C=C(Cl)C=C1 034573 [0,2,0,0,0,0|2,0,0]=4 67 B12R1.71 CCC1=CC=C(SCCO)C=C1 019396 [0,2,0,0,0,0|1,0,0]=3 68 B12R1.71 CCCSC1=CC=C(OC)C=C1 095118 [0,2,0,0,0,0|2,0,0]=4 69 B12R1.71 CCOCC1=CC=C(C#N)C=C1 080130 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.385 CC1=CC(OCCN)=CC=C1Cl 059188 [0,2,0,0,0,0|2,0,0]=4 71 B12R1.3 CCC(CCO)C1=CC=NC=C1 180312 [0,2,0,0,0,0|1,0,0]=3 72 B12R1.30 CCCCC(=O)C1=CC=NC=C1 320873 [0,2,0,0,0,0|2,0,0]=4 73 B12R1.34 CC(C1=CC=CC=C1)\C(N)=N\O 098047 [0,2,0,0,0,0|1,0,1]=4 74 B12R1.25 CC1=CC=CC(OCCN)=C1C 059191 [0,2,0,0,0,0|2,0,0]=4 75 B12R1.121 CCCSC1=C(OC)C=CC=C1 094827 [0,2,0,0,0,0|2,0,0]=4 76 B12R1.267 CCCNCC1=CC=CC=C1C 042936 [0,2,0,0,0,0|1,0,0]=3 77 B12R1.1631 NNCCC1=C(Cl)C=CC=C1Cl 034527 [0,2,0,0,0,0|2,0,0]=4 78 B12R1.1631 [C-]#[N+]CCC1=C(Cl)C=CC=C1Cl 021101 [0,2,0,0,0,0|2,0,0]=4 79 B12R1.28 CCCCCC1=CC(C)=NC=C1 102206 [0,2,0,0,0,0|2,0,0]=4 80 B12R1.28 CCCCCC1=CC(N)=NC=C1 024683 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.28 COCCSC1=CC(C)=CC=C1 094815 [0,2,0,0,0,0|1,0,0]=3 82 B12R1.28 COCCSC1=CC=CC(Br)=C1 094826 [0,2,0,0,0,0|1,0,0]=3 83 B12R1.50 CC1=CC(C\C(N)=N\O)=CC=C1 098050 [0,2,0,0,0,0|1,0,1]=4 84 B12R1.50 CCC(C)OC1=CC=CC(Br)=C1 097851 [0,2,0,0,0,0|2,0,0]=4 85 B12R1.100 CC1=CC(C)=CC(OCCN)=C1 042083 [0,2,0,0,0,0|2,0,0]=4 86 B12R1.100 CC1=CC(C)=CC(SCCO)=C1 019385 [0,2,0,0,0,0|1,0,0]=3 87 B12R1.100 CC1=CC(CCCO)=CC(C)=N1 180313 [0,2,0,0,0,0|1,0,0]=3 88 B12R1.226 CC1=CC=CC(SCC(=O)O)=C1 085104 [0,2,0,0,0,0|1,0,1]=4 89 B12R1.8 CCCOCCC1=NC=CC=C1 032564 [0,2,0,0,0,0|2,0,0]=4 90 B12R1.8 CCOCCSC1=NC=CC=C1 097670 [0,2,0,0,0,0|2,0,0]=4 91 B12R1.8 OCCNCCC1=CC=NC=C1 056643 [0,2,0,0,0,0|1,0,0]=3 92 B12R1.27 CCC(C)SCC1=CC=CC=C1 094712 [0,2,0,0,0,0|1,0,0]=3 93 B12R1.252 CC(C)CCCC1=NC=CC=C1 098789 [0,2,0,0,0,0|2,0,0]=4 94 B12R1.252 CC(C)OCCC1=NC=CC=C1 180314 [0,2,0,0,0,0|2,0,0]=4 95 B12R1.43 NC(CC1=CC=CN=C1)C(=O)O 328702 [0,2,0,0,0,0|1,0,1]=4 96 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O 099861 [0,2,0,0,0,0|0,0,1]=3 97 B10R2.6 C1=CC(C2CC2)=CC=N1 024707 [1,0,0,1,0,0|1,0,0]=3 98 B12R2.24 CC1COC2=CC=CC=C2N1 068859 [0,1,0,1,0,0|1,0,0]=3 99 B12R2.1081 CC1CCNC2=C1C=CC=C2 320047 [0,1,0,1,0,0|1,0,0]=3