0 B10R1.17 CCCCC1=CC=CC=C1 27221 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.17 CCCC[N+]1=CC=CC=C1 31412 [0,0,0,0,0,0|3,0,1]=4 2 B10R1.17 CCCC[N+]1=CC=CC=C1 31413 [0,0,0,0,0,0|3,0,1]=4 3 B10R1.17 CNCCC1=CC=CC=C1 23237 [0,0,0,0,0,0|3,0,0]=3 4 B10R1.17 CNCCC1=CC=CN=C1 23587 [0,0,0,0,0,0|4,0,0]=4 5 B10R1.17 CNCCC1=CC=NC=C1 17201 [0,0,0,0,0,0|4,0,0]=4 6 B10R1.17 CNCCC1=NC=CC=C1 23232 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.17 ClCC#CC1=CC=CC=C1 28941 [0,0,0,0,0,0|2,0,2]=4 8 B10R1.17 ClCOCC1=CC=CC=C1 00728 [0,0,0,0,0,0|2,0,1]=3 9 B10R1.17 N#C\C=C\C1=CC=CC=C1 30870 [0,0,0,0,0,0|2,0,2]=4 10 B10R1.17 O=C\C=C\C1=CC=CC=C1 24523 [0,0,0,0,0,0|1,1,2]=4 11 B10R1.17 OCC#CC1=CC=CC=C1 27592 [0,0,0,0,0,0|1,1,2]=4 12 B9R1.8 CCCC1=CC=CC=C1 27219 [1,0,0,0,0,0|1,0,1]=3 13 B9R1.8 CCCC1=CC=CC=C1 29530 [1,0,0,0,0,0|1,0,1]=3 14 B9R1.8 CCOC1=CC=CC=C1 30856 [1,0,0,0,0,0|2,0,1]=4 15 B9R1.8 CNCC1=CC=CC=C1 23236 [1,0,0,0,0,0|0,0,2]=3 16 B9R1.8 CNCC1=CC=CN=C1 23300 [1,0,0,0,0,0|1,0,2]=4 17 B9R1.8 CNCC1=CC=NC=C1 23632 [1,0,0,0,0,0|1,0,2]=4 18 B9R1.8 CNCC1=NC=CC=C1 23554 [1,0,0,0,0,0|1,0,2]=4 19 B9R1.8 COCC1=CC=CN=C1 29457 [1,0,0,0,0,0|2,0,1]=4 20 B9R1.8 COCC1=CC=NC=C1 29392 [1,0,0,0,0,0|2,0,1]=4 21 B9R1.8 COCC1=NC=CC=C1 27516 [1,0,0,0,0,0|2,0,1]=4 22 B9R1.8 NCCC1=CC=CC=C1 21747 [1,0,0,0,0,0|1,0,1]=3 23 B9R1.8 NOCC1=CC=CC=C1 02279 [1,0,0,0,0,0|2,0,0]=3 24 B9R1.8 OCCC1=CC=CC=C1 01623 [1,0,0,0,0,0|0,1,1]=3 25 B9R1.8 ONCC1=CC=CC=C1 31261 [1,0,0,0,0,0|0,1,1]=3 26 B9R1.8 O\N=C\C1=NC=CC=C1 00944 [1,0,0,0,0,0|1,1,1]=4 27 B9R1.8 O\N=C\C1=NC=CC=C1 28129 [1,0,0,0,0,0|1,1,1]=4 28 B9R1.8 S=C=NC1=CC=CC=C1 24479 [1,0,0,0,0,0|0,0,0]=1 29 B11R1.1 CNCCC1=CC=C(Cl)C=C1 18383 [0,1,0,0,0,0|3,0,0]=4 30 B11R1.1 CNCCC1=CC=C(O)C=C1 21452 [0,1,0,0,0,0|3,0,0]=4 31 B11R1.16 COC[C@@H](N)C1=CC=CC=C1 16597 [0,1,0,0,0,0|3,0,0]=4 32 B11R1.16 COC[C@H](N)C1=CC=CC=C1 16561 [0,1,0,0,0,0|3,0,0]=4 33 B11R1.16 N#CCC(O)C1=CC=CC=C1 18031 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.16 NCCC(O)C1=CC=CC=C1 18858 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.24 CNCCC1=CC(C)=CC=C1 19438 [0,1,0,0,0,0|3,0,0]=4 36 B11R1.28 BrCCOCC1=CC=CC=C1 14427 [0,1,0,0,0,0|2,0,1]=4 37 B11R1.28 CNCCCC1=CC=CC=C1 23460 [0,1,0,0,0,0|2,0,1]=4 38 B11R1.28 OCCOCC1=CC=CC=C1 21183 [0,1,0,0,0,0|1,1,1]=4 39 B11R1.40 COC(=O)CC1=CC=CC=C1 27176 [0,1,0,0,0,0|3,0,0]=4 40 B11R1.40 NCC(O)CC1=CC=CC=C1 23757 [0,1,0,0,0,0|2,0,1]=4 41 B11R1.40 N[C@@H](CO)CC1=CC=CC=C1 03209 [0,1,0,0,0,0|1,1,1]=4 42 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 03208 [0,1,0,0,0,0|1,1,1]=4 43 B11R1.91 CC(=O)NCC1=CC=CC=C1 24146 [0,1,0,0,0,0|0,1,2]=4 44 B11R1.91 CC(=O)OCC1=CC=CC=C1 27188 [0,1,0,0,0,0|1,1,1]=4 45 B11R1.91 NC(=O)OCC1=CC=CC=C1 27153 [0,1,0,0,0,0|1,1,1]=4 46 B11R1.91 O=C(O)CCC1=CC=CC=C1 25774 [0,1,0,0,0,0|1,1,1]=4 47 B11R2.1 NC1=NNC2=C1C=CC=C2 23261 [0,0,0,1,0,0|2,0,1]=4 48 B11R2.1 O=C1CCC2=C1C=CC=C2 21893 [0,0,0,1,0,0|1,1,1]=4 49 B11R2.1 O=C1NCC2=CC=CC=C12 31367 [0,0,0,1,0,0|0,1,2]=4 50 B11R2.1 ON1N=NC2=C1C=CC=C2 24755 [0,0,0,1,0,0|2,1,0]=4 51 B11R2.1 ON1N=NC2=C1C=CC=C2 29819 [0,0,0,1,0,0|2,1,0]=4 52 B11R2.4 NC1CC1C2=CC=CC=C2 20042 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.2 BrCC1=CC=CC=C1 00332 [2,0,0,0,0,0|1,0,0]=3 54 B8R1.2 C#CC1=CC=CC=C1 24540 [2,0,0,0,0,0|0,0,2]=4 55 B8R1.2 CC[N+]1=CC=CC=C1 31419 [2,0,0,0,0,0|1,0,1]=4 56 B8R1.2 COC1=CC=CC=C1 02045 [2,0,0,0,0,0|1,0,1]=4 57 B8R1.2 ClCC1=CC=CN=C1 06928 [2,0,0,0,0,0|2,0,0]=4 58 B8R1.2 ClCC1=CC=NC=C1 06929 [2,0,0,0,0,0|2,0,0]=4 59 B8R1.2 ClCC1=NC=CC=C1 06927 [2,0,0,0,0,0|2,0,0]=4 60 B8R1.2 N#CC1=CC=CC=C1 27352 [2,0,0,0,0,0|0,0,2]=4 61 B8R1.2 NCC1=CC=CC=C1 29916 [2,0,0,0,0,0|0,0,1]=3 62 B8R1.2 NCC1=CC=CN=C1 27056 [2,0,0,0,0,0|1,0,1]=4 63 B8R1.2 NCC1=CC=NC=C1 27066 [2,0,0,0,0,0|1,0,1]=4 64 B8R1.2 NCC1=CC=NC=C1 28201 [2,0,0,0,0,0|1,0,1]=4 65 B8R1.2 NNC1=CC=CC=C1 02348 [2,0,0,0,0,0|1,0,1]=4 66 B8R1.2 OCC1=CC=CC=C1 00371 [2,0,0,0,0,0|0,1,0]=3 67 B8R1.2 OCC1=CC=CN=C1 27054 [2,0,0,0,0,0|1,1,0]=4 68 B8R1.2 OCC1=CC=NC=C1 12966 [2,0,0,0,0,0|1,1,0]=4 69 B10R1.1 CCCC1=CC=C(Br)C=C1 27327 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.1 FC1=CC=C(N=C=S)C=C1 26922 [1,1,0,0,0,0|0,0,0]=2 71 B10R1.1 NCCC1=CC=C(Br)C=C1 18380 [1,1,0,0,0,0|1,0,1]=4 72 B10R1.1 NCCC1=CC=C(N)C=C1 17000 [1,1,0,0,0,0|1,0,1]=4 73 B10R1.1 NCCC1=CC=C(O)C=C1 00831 [1,1,0,0,0,0|1,0,1]=4 74 B10R1.1 NCCC1=CC=C(O)C=C1 21913 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.1 O=CCC1=CC=C(Cl)C=C1 17835 [1,1,0,0,0,0|0,1,1]=4 76 B10R1.1 O=CCC1=CC=C(F)C=C1 17837 [1,1,0,0,0,0|0,1,1]=4 77 B10R1.1 OCCC1=CC=C(Cl)C=C1 26850 [1,1,0,0,0,0|0,1,1]=4 78 B10R1.4 NCCC1=C(N)C=CC=C1 17930 [1,1,0,0,0,0|1,0,1]=4 79 B10R1.4 NOCC1=CC=CC=C1Cl 28477 [1,1,0,0,0,0|2,0,0]=4 80 B10R1.4 NOCC1=CC=CC=C1F 29333 [1,1,0,0,0,0|2,0,0]=4 81 B10R1.4 O\N=C\C1=C(Cl)C=CC=C1 24130 [1,1,0,0,0,0|0,1,1]=4 82 B10R1.4 O\N=C\C1=C(O)C=CC=C1 22050 [1,1,0,0,0,0|0,1,1]=4 83 B10R1.10 N#CCC1=CC(Br)=CC=C1 26792 [1,1,0,0,0,0|1,0,1]=4 84 B10R1.10 N#CCC1=CC(I)=CC=C1 27588 [1,1,0,0,0,0|1,0,1]=4 85 B10R1.10 N#CCC1=CC(O)=CC=C1 28724 [1,1,0,0,0,0|1,0,1]=4 86 B10R1.15 BrCC(Br)C1=CC=CC=C1 26738 [1,1,0,0,0,0|1,0,1]=4 87 B10R1.15 CNC(C)C1=CC=CC=C1 28338 [1,1,0,0,0,0|0,0,2]=4 88 B10R1.15 NCC(O)C1=CC=CC=C1 22012 [1,1,0,0,0,0|1,0,1]=4 89 B10R1.15 N[C@@H](CO)C1=CC=CC=C1 05373 [1,1,0,0,0,0|0,1,1]=4 90 B10R1.15 N[C@H](CO)C1=CC=CC=C1 05372 [1,1,0,0,0,0|0,1,1]=4 91 B10R1.15 O=NN([O-])C1=CC=CC=C1 24604 [1,1,0,0,0,0|1,1,0]=4 92 B10R1.15 OC[C@H](O)C1=CC=CC=C1 24591 [1,1,0,0,0,0|0,1,1]=4 93 B10R1.18 S=C(Cl)OC1=CC=CC=C1 26924 [1,1,0,0,0,0|1,0,1]=4 94 B10R2.7 C1=CC2=C(C=C1)CC=C2 21927 [1,0,0,1,0,0|1,0,1]=4 95 B10R2.7 C1=CC2=C(C=C1)NC=N2 26958 [1,0,0,1,0,0|1,0,1]=4 96 B10R2.7 C1=CC2=C(C=C1)NN=N2 24501 [1,0,0,1,0,0|2,0,0]=4