0 B10R1.1 CCOC1=CC=C(Br)C=C1 100870 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.1 NCCC1=CC=C(O)C=C1 15431 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.1 NCCC1=CC=C(O)C=C1 17135 [0,0,0,0,0,0|2,0,0]=2 3 B10R1.1 O\N=CC1=CC=C(Br)C=C1 20648 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.1 O\N=CC1=CC=C(C)C=C1 20713 [0,0,0,0,0,0|4,0,0]=4 5 B10R1.1 O\N=C\C1=CC=C(Cl)C=C1 19845 [0,0,0,0,0,0|4,0,0]=4 6 B10R1.1 O\N=C\C1=CC=C(O)C=C1 15709 [0,0,0,0,0,0|3,0,0]=3 7 B10R1.1 [N-]=[N+]=NC1=CC=C(Br)C=C1 22278 [0,0,0,0,0,0|4,0,0]=4 8 B9R1.1 FC1=CC=C(CBr)C=C1 102290 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.1 NC1=CC=C(C=O)C=C1 15833 [1,0,0,0,0,0|2,0,1]=4 10 B9R1.1 O=CC1=CC=C(O)C=C1 15844 [1,0,0,0,0,0|1,0,1]=3 11 B9R1.1 O=NC1=CC=C(Br)C=C1 18679 [1,0,0,0,0,0|3,0,0]=4 12 B9R1.8 Br\C=C/C1=CC=CC=C1 102665 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.8 COCC1=CC=CC=C1 102522 [1,0,0,0,0,0|2,0,0]=3 14 B9R1.8 C\C=C/C1=CC=CC=C1 103008 [1,0,0,0,0,0|1,0,1]=3 15 B9R1.8 F\C=C\C1=CC=CC=C1 102664 [1,0,0,0,0,0|2,0,1]=4 16 B9R1.8 I\C=C\C1=CC=CC=C1 103084 [1,0,0,0,0,0|2,0,1]=4 17 B9R1.8 NCCC1=CC=CC=C1 11614 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.8 NCCC1=CC=CC=C1 12328 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.8 [N-]=[N+]=NC1=CC=CC=C1 22277 [1,0,0,0,0,0|3,0,0]=4 20 B9R1.8 [NH3+]CCC1=CC=CC=C1 12322 [1,0,0,0,0,0|2,0,0]=3 21 B11R1.1 CCCCC1=CC=C(O)C=C1 17214 [0,1,0,0,0,0|1,0,0]=2 22 B11R1.1 CCCOC1=CC=C(O)C=C1 17213 [0,1,0,0,0,0|0,0,0]=1 23 B11R1.1 COCOC1=CC=C(Cl)C=C1 102904 [0,1,0,0,0,0|1,0,0]=2 24 B11R1.1 COCOC1=CC=C(F)C=C1 100828 [0,1,0,0,0,0|1,0,0]=2 25 B11R1.20 CC(=O)NC1=CC=C(Br)C=C1 15704 [0,1,0,0,0,0|2,0,1]=4 26 B11R1.20 CC(C)CC1=CC=C(O)C=C1 17197 [0,1,0,0,0,0|1,0,0]=2 27 B11R1.20 O=C(O)CC1=CC=C(O)C=C1 20773 [0,1,0,0,0,0|2,0,1]=4 28 B11R1.22 CC1=CC=C(C(C)CBr)C=C1 102694 [0,1,0,0,0,0|3,0,0]=4 29 B11R1.22 FC(CBr)C1=CC=C(Cl)C=C1 100184 [0,1,0,0,0,0|3,0,0]=4 30 B11R1.81 CNCC1=CC=C(Cl)C=C1O 19425 [0,1,0,0,0,0|3,0,0]=4 31 B11R1.83 O\N=C/C1=CC=C(OC)C=C1 20664 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.4 C=C\C=C\C=C\CCC 102625 [1,0,1,0,0,0|1,0,0]=3 33 B8R1.2 NCC1=NC=CC=C1 21601 [2,0,0,0,0,0|2,0,0]=4 34 B8R1.3 BrC1=CC=C(Br)C=C1 19131 [2,0,0,0,0,0|2,0,0]=4 35 B10R1.3 BrCC1=CC=C(CBr)C=C1 11611 [1,1,0,0,0,0|2,0,0]=4 36 B10R1.3 COC1=CC=C(C=O)C=C1 15415 [1,1,0,0,0,0|0,0,1]=3 37 B10R1.3 COC1=CC=C(CN)C=C1 13748 [1,1,0,0,0,0|1,0,0]=3 38 B10R1.3 O=CC1=CC=C(CBr)C=C1 22181 [1,1,0,0,0,0|1,0,1]=4 39 B10R1.13 CN(C)C1=CC=C(F)C=C1 102911 [1,1,0,0,0,0|2,0,0]=4 40 B10R1.13 O=C(O)C1=CC=C(O)C=C1 15302 [1,1,0,0,0,0|1,0,1]=4 41 B10R1.13 O=[N+]([O-])C1=CC=C(O)C=C1 20068 [1,1,0,0,0,0|2,0,0]=4 42 B10R1.25 CC1=CC=C(CCl)C(C)=C1 16098 [1,1,0,0,0,0|2,0,0]=4 43 B10R1.25 O=CC1=C(O)C=C(O)C=C1 15667 [1,1,0,0,0,0|1,0,1]=4 44 B10R1.176 COC1=CC=C(Br)C(C)=C1 16780 [1,1,0,0,0,0|1,0,0]=3 45 B10R1.176 COC1=CC=C(Cl)C(C)=C1 16021 [1,1,0,0,0,0|1,0,0]=3 46 B10R1.176 NCC1=CC(O)=C(O)C=C1 20755 [1,1,0,0,0,0|1,0,0]=3 47 B10R1.10 CCOC1=CC(Cl)=CC=N1 102384 [1,1,0,0,0,0|1,0,0]=3 48 B10R1.10 CCOC1=CC=CC(F)=N1 102383 [1,1,0,0,0,0|1,0,0]=3 49 B10R1.10 NCCC1=CC(O)=CC=C1 17137 [1,1,0,0,0,0|2,0,0]=4 50 B10R1.15 CNC(=O)C1=CC=CC=C1 20760 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.15 C\C=C(\C)C1=CC=CC=C1 103072 [1,1,0,0,0,0|1,0,1]=4 52 B10R1.15 NCC(O)C1=CC=CC=C1 12321 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.15 O=C(CBr)C1=CC=CC=C1 18427 [1,1,0,0,0,0|2,0,0]=4 54 B10R1.15 OCC(O)C1=CC=CC=C1 731 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.17 CC\C=C\C1=CC=CC=C1 102672 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.17 CO\C=C\C1=CC=CC=C1 103085 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.18 CC(=O)CC1=CC=CC=C1 12126 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.18 CC(=O)NC1=CC=CC=C1 20132 [1,1,0,0,0,0|1,0,1]=4 59 B12R1.1 COCOCC1=CC=C(F)C=C1 102897 [0,2,0,0,0,0|1,0,0]=3 60 B12R1.16 CCCC(=O)C1=CC=C(O)C=C1 523 [0,2,0,0,0,0|1,0,0]=3 61 B12R1.16 CCOC(=O)C1=CC=C(O)C=C1 15716 [0,2,0,0,0,0|0,0,0]=2 62 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 15265 [0,2,0,0,0,0|1,0,1]=4 63 B12R1.69 COCOC1=C(F)C=C(F)C=C1 100965 [0,2,0,0,0,0|1,0,0]=3 64 B12R1.71 C#CCOC1=CC=C(C=O)C=C1 19216 [0,2,0,0,0,0|0,0,2]=4 65 B12R1.385 COCOC1=CC(F)=C(F)C=C1 102744 [0,2,0,0,0,0|1,0,0]=3 66 B12R1.4 COC1=CC=C(NC(C)=O)C=C1 17114 [0,2,0,0,0,0|1,0,1]=4 67 B12R1.106 CC1=CC=C(OC(F)(F)F)C=C1 100478 [0,2,0,0,0,0|2,0,0]=4 68 B12R1.5 COC(=O)C1=CC=C(OC)C=C1 15303 [0,2,0,0,0,0|2,0,0]=4 69 B12R1.5 COC1=CC=C(C(=O)CBr)C=C1 100166 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.9 CCC(C)(O)C1=CC=C(C)C=C1 12623 [0,2,0,0,0,0|2,0,0]=4 71 B12R1.113 CCOC1=CC=C(C(C)=O)C=C1 101106 [0,2,0,0,0,0|0,0,1]=3 72 B12R1.288 COC1=C(O)C=C(CCN)C=C1 15339 [0,2,0,0,0,0|2,0,0]=4 73 B12R1.288 COC1=C(O)C=C(CCN)C=C1 15348 [0,2,0,0,0,0|2,0,0]=4 74 B12R1.288 COC1=C(O)C=C(CC[NH3+])C=C1 15347 [0,2,0,0,0,0|2,0,0]=4 75 B10R2.320 CC1CC2=CC=CC=C21 16579 [1,0,0,1,0,0|1,0,0]=3 76 B10R2.320 ClC1CC2=CC=CC=C21 16435 [1,0,0,1,0,0|2,0,0]=4 77 B10R2.320 OC1CC2=CC=CC=C21 16154 [1,0,0,1,0,0|2,0,0]=4 78 B10R2.320 [NH3+]C1CC2=CC=CC=C21 16601 [1,0,0,1,0,0|2,0,0]=4 79 B12R2.24 OC1=CC=C2CCNCC2=C1 15601 [0,1,0,1,0,0|1,0,0]=3 80 B12R2.24 OC1=CC=C2CNCCC2=C1 15599 [0,1,0,1,0,0|1,0,0]=3 81 B12R2.132 OC1CCC2=CC=C(Br)C=C21 19214 [0,1,0,1,0,0|2,0,0]=4 82 B12R2.44 N#CC1=CC2=C(C=C1)OCO2 11836 [0,1,0,1,0,0|2,0,0]=4 83 B12R2.44 O=CC1=CC=C2OCOC2=C1 15840 [0,1,0,1,0,0|1,0,1]=4