0 B11R1.41 CCC1=C(N=C=S)C=CC=C1 BBL015333 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.41 CCC1=CC=CC=C1N=C=O BBL037655 [0,0,0,0,0,0|3,0,1]=4 2 B11R1.41 CCOC1=CC=CC=C1NN BBL014418 [0,0,0,0,0,0|4,0,0]=4 3 B11R1.41 COC1=C(N=C=S)C=CC=C1 BBL027787 [0,0,0,0,0,0|2,0,1]=3 4 B11R1.41 COC1=CC=CC=C1CCN BBL027693 [0,0,0,0,0,0|0,0,0]=0 5 B11R1.41 COC1=CC=CC=C1N=C=O BBL027367 [0,0,0,0,0,0|2,0,1]=3 6 B11R1.41 N#CCC1=C(C#N)C=CC=C1 BBL011044 [0,0,0,0,0,0|2,0,2]=4 7 B10R1.4 C=CCC1=C(O)C=CC=C1 BBL027374 [1,0,0,0,0,0|1,0,1]=3 8 B10R1.4 O\N=C\C1=C(O)C=CC=C1 BBL013317 [1,0,0,0,0,0|2,0,1]=4 9 B10R1.20 COC1=C(C#N)C=CC=N1 BBL012509 [1,0,0,0,0,0|1,0,2]=4 10 B10R1.20 COC1=CC=CC=C1CN BBL027680 [1,0,0,0,0,0|0,0,0]=1 11 B10R1.20 COC1=CC=CC=C1NN BBL022185 [1,0,0,0,0,0|1,0,0]=2 12 B10R1.20 CSC1=CC=CC=C1NN BBL020781 [1,0,0,0,0,0|1,1,0]=3 13 B10R1.20 [NH3+]NC1=C(OC)C=CC=C1 BBL002895 [1,0,0,0,0,0|1,0,1]=3 14 B12R1.75 COC1=CC=CC=C1CC(C)=O BBL027726 [0,1,0,0,0,0|1,0,1]=3 15 B12R1.77 COC(=O)C1=CC=CC=C1OC BBL010503 [0,1,0,0,0,0|2,0,1]=4 16 B12R1.77 COC1=C(\C(N)=N\O)C=CC=C1 BBL005595 [0,1,0,0,0,0|2,0,1]=4 17 B12R1.121 CCCOC1=CC=CC=C1C=O BBL022916 [0,1,0,0,0,0|3,0,0]=4 18 B12R1.121 COC1=CC=CC=C1OCCBr BBL027843 [0,1,0,0,0,0|1,0,0]=2 19 B12R1.121 COC1=CC=CC=C1OCCN BBL001425 [0,1,0,0,0,0|0,0,0]=1 20 B12R1.121 N#CC1=CC=CN=C1OCCN BBL036732 [0,1,0,0,0,0|3,0,0]=4 21 B12R1.268 COC1=C(N=C=O)C=C(C)C=C1 BBL104390 [0,1,0,0,0,0|2,0,1]=4 22 B12R1.268 COC1=C(N=C=O)C=C(Cl)C=C1 BBL037656 [0,1,0,0,0,0|2,0,1]=4 23 B12R1.268 COC1=C(N=C=S)C=C(Cl)C=C1 BBL027964 [0,1,0,0,0,0|2,0,1]=4 24 B12R1.283 CCOC1=C(C(C)N)C=CC=C1 BBL017843 [0,1,0,0,0,0|3,0,0]=4 25 B12R2.18 CN1C2=CC=CC=C2N=C1N BBL013458 [0,0,0,1,0,0|2,0,1]=4 26 B12R2.41 C1=CN=C2OCCNCC2=C1 BBL036730 [0,0,0,1,0,0|3,0,0]=4 27 B12R2.315 COC1=CC=CC2=C1C=CN2 BBL010878 [0,0,0,1,0,0|0,0,2]=3 28 B12R2.1081 O=C1CCCC2=CC=CC=C12 BBL027352 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.5 CCC1=NC=CN1CCN BBL015916 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.8 BrCCC1=CC=CC=C1 BBL027290 [2,0,0,0,0,0|1,0,0]=3 31 B9R1.8 COCC1=CC=CC=C1 BBL011461 [2,0,0,0,0,0|2,0,0]=4 32 B9R1.8 ClCCC1=CC=CC=C1 BBL027318 [2,0,0,0,0,0|1,0,0]=3 33 B9R1.8 NNCC1=CC=CC=C1 BBL029077 [2,0,0,0,0,0|1,0,0]=3 34 B9R1.8 NOCC1=CC=CC=C1 BBL040921 [2,0,0,0,0,0|1,0,0]=3 35 B9R1.8 OCCC1=CC=CC=C1 BBL036905 [2,0,0,0,0,0|1,0,0]=3 36 B9R1.8 OCCC1=NC=CC=C1 BBL027580 [2,0,0,0,0,0|2,0,0]=4 37 B9R1.15 CC1=C(CBr)N=CC=C1 BBL038258 [2,0,0,0,0,0|2,0,0]=4 38 B9R1.15 CC1=C(NN)C=CC=C1 BBL007626 [2,0,0,0,0,0|1,0,0]=3 39 B9R1.15 CNC1=C(N)C=CC=N1 BBL031075 [2,0,0,0,0,0|2,0,0]=4 40 B9R1.15 COC1=NC=CC=C1N BBL029047 [2,0,0,0,0,0|1,0,0]=3 41 B9R1.15 ClCC1=C(Cl)C=CC=C1 BBL012560 [2,0,0,0,0,0|2,0,0]=4 42 B9R1.15 NC1=CC=CC=C1CO BBL027657 [2,0,0,0,0,0|2,0,0]=4 43 B9R1.15 NNC1=C(F)C=CC=C1 BBL027973 [2,0,0,0,0,0|2,0,0]=4 44 B9R1.15 NNC1=CC=CC=C1Br BBL012157 [2,0,0,0,0,0|2,0,0]=4 45 B9R1.15 NNC1=CC=CC=C1I BBL022200 [2,0,0,0,0,0|2,0,0]=4 46 B11R1.17 CC1=CC=CC=C1OCCBr BBL028170 [1,1,0,0,0,0|1,0,0]=3 47 B11R1.17 CCCOC1=C(N)C=CC=C1 BBL035841 [1,1,0,0,0,0|2,0,0]=4 48 B11R1.17 CCCSC1=CC=CC=C1N BBL034973 [1,1,0,0,0,0|2,0,0]=4 49 B11R1.17 ClC1=CC=CC=C1OCCBr BBL029543 [1,1,0,0,0,0|2,0,0]=4 50 B11R1.17 NC1=CC=CC=C1OCCO BBL013148 [1,1,0,0,0,0|2,0,0]=4 51 B11R1.17 NCCOC1=CC=CC=C1Cl BBL002953 [1,1,0,0,0,0|1,0,0]=3 52 B11R1.17 NCCOC1=CC=CC=C1F BBL002954 [1,1,0,0,0,0|1,0,0]=3 53 B11R1.86 CC1=CC=CC=C1NC(N)=S BBL027968 [1,1,0,0,0,0|1,0,1]=4 54 B11R1.86 NC(=O)CC1=CC=CC=C1O BBL003575 [1,1,0,0,0,0|0,0,1]=3 55 B11R1.86 NC(=S)NC1=CC=CC=C1O BBL008029 [1,1,0,0,0,0|1,0,1]=4 56 B11R1.182 CCNC1=C(C)C=CC(O)=C1 BBL100468 [1,1,0,0,0,0|2,0,0]=4 57 B11R1.182 CNCC1=C(O)C=CC(Br)=C1 BBL036631 [1,1,0,0,0,0|2,0,0]=4 58 B11R1.222 CC1=C(C(=O)NN)C=CC=C1 BBL008111 [1,1,0,0,0,0|1,0,1]=4 59 B11R1.222 CCC(=O)C1=CC=CC=C1O BBL011846 [1,1,0,0,0,0|1,0,1]=4 60 B11R1.222 NNC(=O)C1=C(O)C=CC=C1 BBL008416 [1,1,0,0,0,0|1,0,1]=4 61 B11R1.37 CCC1=CC(Br)=CC=C1NN BBL022196 [1,1,0,0,0,0|2,0,0]=4 62 B11R1.37 COC1=C(C=O)C=CC(C)=C1 BBL034934 [1,1,0,0,0,0|1,0,1]=4 63 B11R1.37 COC1=CC=C(Br)C=C1C#N BBL016173 [1,1,0,0,0,0|0,0,2]=4 64 B11R1.37 COC1=CC=C(Cl)C=C1NN BBL022206 [1,1,0,0,0,0|1,0,0]=3 65 B11R1.37 COC1=CC=C(I)C=C1OC BBL034724 [1,1,0,0,0,0|1,0,0]=3 66 B11R1.53 CC(C)C1=CC=CC=C1NN BBL022211 [1,1,0,0,0,0|2,0,0]=4 67 B11R1.53 COC1=C(C(=O)O)C=CC=C1 BBL036896 [1,1,0,0,0,0|1,0,1]=4 68 B11R1.265 CCC1=C(NN)C(C)=CC=C1 BBL020469 [1,1,0,0,0,0|2,0,0]=4 69 B11R1.265 COC1=C(C=O)C=CC=C1C BBL030850 [1,1,0,0,0,0|1,0,1]=4 70 B11R1.265 COC1=CC=CC(F)=C1C#N BBL027982 [1,1,0,0,0,0|0,0,2]=4 71 B13R1.51 COC1=CC(N)=CC=C1OC(F)F BBL038881 [0,2,0,0,0,0|2,0,0]=4 72 B13R1.89 COC1=CC=CC=C1C(N)C(=O)O BBL008183 [0,2,0,0,0,0|1,0,1]=4 73 B13R1.91 COC1=C(NC(=O)CN)C=CC=C1 BBL011251 [0,2,0,0,0,0|0,0,1]=3 74 B13R1.380 CC(C)OC1=C(CCN)C=CC=C1 BBL024489 [0,2,0,0,0,0|0,0,0]=2 75 B13R1.3089 COC1=CC=C(C)C=C1CC(=O)O BBL020368 [0,2,0,0,0,0|1,0,1]=4 76 B13R1.3089 COC1=CC=C(Cl)C=C1CC(=O)O BBL020346 [0,2,0,0,0,0|1,0,1]=4 77 B13R1.2209 COC1=C(C(=O)NN)C=C(Br)C=C1 BBL025681 [0,2,0,0,0,0|1,0,1]=4 78 B13R1.1249 CCOC1=CC=C(C=O)C=C1OC BBL023007 [0,2,0,0,0,0|2,0,0]=4 79 B13R1.84 CNCCOC1=CC=CC=C1OC BBL030798 [0,2,0,0,0,0|0,0,0]=2 80 B13R1.84 COC1=CC=CC=C1OCCCBr BBL025875 [0,2,0,0,0,0|1,0,0]=3 81 B13R1.90 COC1=C(NCC(=O)O)C=CC=C1 BBL012004 [0,2,0,0,0,0|1,0,1]=4 82 B13R1.90 COC1=CC=CC=C1OCC(=O)O BBL012084 [0,2,0,0,0,0|1,0,1]=4 83 B13R1.485 C=CCC1=C(OCCBr)C=CC=C1 BBL032153 [0,2,0,0,0,0|1,0,1]=4 84 B13R1.485 CCCOC1=C(CCN)C=CC=C1 BBL024488 [0,2,0,0,0,0|0,0,0]=2 85 B13R1.485 N(CC)CC1=C(OCC)C=CC=C1 BBL000132 [0,2,0,0,0,0|1,0,0]=3 86 B13R1.572 CCCOC1=C(C(C)N)C=CC=C1 BBL024533 [0,2,0,0,0,0|2,0,0]=4 87 B13R1.355 CCOC1=CC(C=O)=CC=C1OC BBL015525 [0,2,0,0,0,0|2,0,0]=4 88 B13R1.355 COCC1=CC(C=O)=CC=C1OC BBL013862 [0,2,0,0,0,0|2,0,0]=4 89 B13R1.3911 CNCC1=C(OC)C(OC)=CC=C1 BBL002707 [0,2,0,0,0,0|2,0,0]=4 90 B13R1.3904 CCOC1=C(C=O)C=CC=C1OC BBL015362 [0,2,0,0,0,0|2,0,0]=4 91 B11R1.267 COC1=CC=CC(CN)=C1O BBL023697 [0,0,1,1,0,0|1,0,1]=4 92 B11R2.106 CC1=CC=CC2=C1C=CN2 BBL027536 [1,0,0,1,0,0|0,0,2]=4 93 B11R2.106 OC1=C2C=CNC2=CC=C1 BBL011019 [1,0,0,1,0,0|0,0,2]=4 94 B13R2.1613 NCC1NCCC2=CC=CC=C21 BBL003578 [0,1,0,1,0,0|1,0,0]=3 95 B13R2.1613 NCC1OCCC2=C1C=CC=C2 BBL028619 [0,1,0,1,0,0|1,0,0]=3 96 B13R2.5252 O=C1CCCCC2=CC=CC=C12 BBL027450 [0,1,0,1,0,0|2,0,0]=4 97 B13R2.1 NCCC1=CNC2=C1C=CC=C2 BBL015353 [0,1,0,1,0,0|1,0,1]=4 98 B13R2.1 NCCN1C=CC2=CC=CC=C21 BBL030026 [0,1,0,1,0,0|1,0,1]=4 99 B13R2.1 NCCN1C=NC2=CC=CC=C21 BBL029140 [0,1,0,1,0,0|1,0,1]=4 100 B13R2.57 NCC1COC2=C(C=CC=C2)O1 BBL020222 [0,1,0,1,0,0|0,0,0]=2 101 B13R2.135 CO[C@@H]1C2=C(C=CC=C2)C[C@H]1O BBL033599 [0,1,0,1,0,0|1,0,0]=3 102 B13R2.369 NC1CC2=CC=CC=C2NC1=O BBL008284 [0,1,0,1,0,0|1,0,1]=4 103 B9R1.33 CC1=CC=NN1CCN BBL030322 [1,0,0,0,1,0|2,0,0]=4 104 B9R1.33 CC1=NC=CN1CCN BBL022416 [1,0,0,0,1,0|2,0,0]=4