0 B10R1.18 CN(C)CC1=CC=CN=C1 024691 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.18 O=C(O)C[N+]1=CC=CC=C1 181870 [0,0,0,0,0,0|3,0,1]=4 2 B10R1.18 O=C([O-])C[N+]1=CC=CC=C1 180386 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.8 CCC[N+]1=CC=CC=C1 243010 [1,0,0,0,0,0|1,0,0]=2 4 B9R1.8 CCOC1=CC=CN=C1 180053 [1,0,0,0,0,0|2,0,0]=3 5 B9R1.8 CNCC1=NC=CC=N1 076808 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.8 N#CC[N+]1=CC=CC=C1 181003 [1,0,0,0,0,0|1,0,2]=4 7 B11R1.20 C=C(C)CC1=CC=C(Cl)C=C1 200111 [0,1,0,0,0,0|1,0,1]=3 8 B11R1.20 CC(C)OC1=CC=C(F)C=C1 098420 [0,1,0,0,0,0|2,0,0]=3 9 B11R1.20 O=C(Cl)CC1=CC=C(I)C=C1 402653 [0,1,0,0,0,0|2,0,1]=4 10 B11R1.36 CC(C(=O)Cl)C1=CC=CC=C1 014722 [0,1,0,0,0,0|2,0,1]=4 11 B11R1.36 CC(C)C(C)C1=NC=CC=C1 180184 [0,1,0,0,0,0|2,0,0]=3 12 B11R1.36 CC(C)[C@@H](N)C1=CC=CC=C1 209966 [0,1,0,0,0,0|1,0,0]=2 13 B11R1.36 CC(C)[C@H](N)C1=CC=CC=C1 209970 [0,1,0,0,0,0|1,0,0]=2 14 B11R1.40 CCC(C)SC1=CC=CC=C1 094611 [0,1,0,0,0,0|2,0,0]=3 15 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 048350 [0,1,0,0,0,0|0,0,0]=1 16 B11R1.157 CC1=CC=CC(SC(C)C)=C1 094880 [0,1,0,0,0,0|2,0,0]=3 17 B11R1.157 NC(=O)CC1=CC(F)=CC=C1 102220 [0,1,0,0,0,0|1,0,1]=3 18 B11R2.4 CC1CC1C2=CC=NC=C2 032688 [0,0,0,1,0,0|2,0,0]=3 19 B9R1.6 CC(C)[N+]1=CC=CC=C1 184885 [0,0,0,0,1,0|2,0,0]=3 20 B11R1.91 CC(C)SCC1=CC=CC=C1 095090 [0,0,0,0,0,1|1,0,0]=2 21 B11R1.91 CC(O)CCC1=CC=NC=C1 105817 [0,0,0,0,0,1|2,0,0]=3 22 B11R1.91 NC(=S)NCC1=CC=CN=C1 025062 [0,0,0,0,0,1|2,0,1]=4 23 B10R1.1 CC1=CN=C(CCO)C=C1 032578 [1,1,0,0,0,0|2,0,0]=4 24 B10R1.4 CNCC1=CC=CC=C1Cl 060304 [1,1,0,0,0,0|1,0,0]=3 25 B10R1.4 [O-][N+]1=CC=CC=C1CCO 180119 [1,1,0,0,0,0|2,0,0]=4 26 B10R1.10 C=CCC1=CC(Br)=CC=C1 200068 [1,1,0,0,0,0|0,0,2]=4 27 B10R1.10 CC1=CC=CC(CCBr)=C1 020899 [1,1,0,0,0,0|1,0,0]=3 28 B10R1.10 CCCC1=CC(N)=NC=C1 024686 [1,1,0,0,0,0|1,0,0]=3 29 B10R1.10 CCSC1=CC(C)=CC=C1 094840 [1,1,0,0,0,0|1,0,0]=3 30 B10R1.10 CCSC1=CC(Cl)=CC=C1 095029 [1,1,0,0,0,0|1,0,0]=3 31 B10R1.10 CNCC1=CC=CC(Cl)=C1 222557 [1,1,0,0,0,0|1,0,0]=3 32 B10R1.10 [C-]#[N+]CC1=CC=CC(Cl)=C1 021061 [1,1,0,0,0,0|1,0,1]=4 33 B10R1.15 CCC(C)C1=NC=CC=C1 102205 [1,1,0,0,0,0|1,0,0]=3 34 B10R1.15 OC(CF)c1ccccc1 195755 [1,1,0,0,0,0|1,0,0]=3 35 B10R1.15 [C-]#[N+][C@@H](C)C1=CC=CC=C1 021085 [1,1,0,0,0,0|1,0,1]=4 36 B10R1.17 CCCCC1=CC=CC=N1 180367 [1,1,0,0,0,0|1,0,0]=3 37 B10R1.17 N#CCCC1=CC=NC=C1 024695 [1,1,0,0,0,0|1,0,1]=4 38 B10R1.17 NCCOC1=CN=CC=C1 044845 [1,1,0,0,0,0|1,0,0]=3 39 B10R1.17 O\N=C\CC1=CC=CC=C1 180100 [1,1,0,0,0,0|0,0,2]=4 40 B10R1.13 CC(C)C1=CC=[N+]([O-])C=C1 032678 [0,1,0,0,1,0|2,0,0]=4 41 B10R1.28 CC(F)(F)C1=CC=NC=C1 038381 [0,1,0,0,1,0|2,0,0]=4 42 B10R1.28 CC(F)(F)C1=CN=CC=C1 038382 [0,1,0,0,1,0|2,0,0]=4 43 B10R1.28 CC(F)(F)C1=NC=CC=C1 038380 [0,1,0,0,1,0|2,0,0]=4 44 B12R1.27 CCC(C)SCC1=CC=CC=C1 094712 [0,1,0,0,0,1|1,0,0]=3 45 B12R1.27 CNC(=O)COC1=CC=CC=C1 105775 [0,1,0,0,0,1|1,0,1]=4 46 B12R1.43 CC(C)C(=O)OC1=CC=CC=C1 105181 [0,1,0,0,0,1|1,0,1]=4 47 B12R1.43 CC(C)C(=O)SC1=CC=CC=C1 180471 [0,1,0,0,0,1|1,0,1]=4 48 B12R1.4 COC1=CC=C(NC(C)C)C=C1 020629 [0,2,0,0,0,0|2,0,0]=4 49 B12R1.19 CC1=C(Br)C=CC(OC(C)C)=C1 097794 [0,2,0,0,0,0|2,0,0]=4 50 B12R1.19 NC(=O)CC1=CC(F)=C(F)C=C1 102662 [0,2,0,0,0,0|1,0,1]=4 51 B12R1.49 CNC(=O)CC1=CC=C(F)C=C1 102257 [0,2,0,0,0,0|1,0,1]=4 52 B12R1.106 NC1=CC=C(CC(F)(F)F)C=C1 033033 [0,2,0,0,0,0|2,0,0]=4 53 B12R1.106 NS(=O)(=O)CC1=CC=C(Cl)C=C1 044461 [0,2,0,0,0,0|2,0,0]=4 54 B12R1.233 CC(C)OC1=C(Cl)C=C(F)C=C1 013286 [0,2,0,0,0,0|2,0,0]=4 55 B12R1.233 CC(C)OC1=C(F)C=C(N)C=C1 038778 [0,2,0,0,0,0|2,0,0]=4 56 B12R1.233 CC(C)SC1=C(Cl)C=C(Cl)C=C1 094678 [0,2,0,0,0,0|2,0,0]=4 57 B12R1.233 NC(=O)CC1=C(F)C=C(Cl)C=C1 102743 [0,2,0,0,0,0|1,0,1]=4 58 B12R1.34 CC(C1=CC=CC=C1)\C(N)=N\O 098047 [0,2,0,0,0,0|1,0,1]=4 59 B12R1.50 CC1=CC(C\C(N)=N\O)=CC=C1 098050 [0,2,0,0,0,0|1,0,1]=4 60 B12R1.50 CCC(C)OC1=CC=CC(Br)=C1 097851 [0,2,0,0,0,0|2,0,0]=4 61 B12R1.50 CNC(=O)CC1=CC(Cl)=CC=C1 105123 [0,2,0,0,0,0|1,0,1]=4 62 B12R1.371 CNC(=O)CC1=C(Cl)C=CC=C1 505690 [0,2,0,0,0,0|1,0,1]=4 63 B12R1.75 CN(C)CC1=C(C=O)C=CC=C1 370327 [0,2,0,0,0,0|2,0,0]=4 64 B12R1.75 COC1=C(SC(C)C)C=CC=C1 094812 [0,2,0,0,0,0|2,0,0]=4 65 B12R1.127 CC(C)OC1=C(F)C=CC(Br)=C1 095150 [0,2,0,0,0,0|2,0,0]=4 66 B12R1.127 CC(C)OC1=C(F)C=CC(Cl)=C1 097736 [0,2,0,0,0,0|2,0,0]=4 67 B12R1.127 CC1=CC(SC(C)C)=C(C)C=C1 094904 [0,2,0,0,0,0|2,0,0]=4 68 B12R1.151 NS(=O)(=O)CC1=C(Br)C=CC=C1 034684 [0,2,0,0,0,0|2,0,0]=4 69 B12R1.1009 CC(C)SC1=C(Cl)C=CC=C1Cl 097743 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.101 CC(C)OC1=CC(Br)=CC(F)=C1 095338 [0,2,0,0,0,0|2,0,0]=4 71 B12R1.119 FC(F)(F)CC1=CC(Cl)=CC=C1 099295 [0,2,0,0,0,0|2,0,0]=4 72 B10R2.6 C1=CC(C2CC2)=CC=N1 024707 [1,0,0,1,0,0|1,0,0]=3 73 B12R2.24 CC1COC2=CC=CC=C2N1 068859 [0,0,0,1,0,1|0,0,0]=2 74 B12R2.606 CC1=CC2=C(C=C(Br)C=C2)N1 233955 [0,1,0,1,0,0|0,0,2]=4 75 B12R2.202 CC1=NC2=C(Br)C=CC=C2N1 231234 [0,1,0,1,0,0|1,0,1]=4 76 B8R1.7 CC([NH3+])C1=CC=CS1 031057 [0,0,0,0,2,0|1,0,1]=4 77 B12R1.252 CC(C)CCCC1=NC=CC=C1 098789 [0,0,0,0,0,2|2,0,0]=4 78 B12R1.252 CC(C)OCCC1=NC=CC=C1 180314 [0,0,0,0,0,2|2,0,0]=4