0 B10R1.4 C(=O)NC1=C(C=CC=C1)C S349992 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.4 CC1=C(C=CC=C1)CNN CBR02348 [0,0,0,0,0,0|2,0,2]=4 2 B10R1.4 CC1=CC=CC=C1CCN CDS007535 [0,0,0,0,0,0|3,0,1]=4 3 B10R1.4 CCNC1=CC=CC=C1C S571016 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.4 C[N+]1=CC=CC=C1/C=N/O R278505 [0,0,0,0,0,0|0,0,0]=0 5 B10R1.4 C[N+]1=CC=CC=C1C=NO S355097 [0,0,0,0,0,0|0,0,0]=0 6 B10R1.4 NC1=NC=CC=C1/C=N/O ADE000280 [0,0,0,0,0,0|3,0,0]=3 7 B10R1.4 O/N=C/C1=C(C=CN=C1)Cl ADE000661 [0,0,0,0,0,0|3,0,0]=3 8 B10R1.4 O/N=C/C1=CC=CC=C1F S550531 [0,0,0,0,0,0|2,0,0]=2 9 B9R1.8 C(=N/O)\C1=CC=CC=C1 S893145 [1,0,0,0,0,0|1,0,0]=2 10 B9R1.8 C/C=C/C1=CC=CC=N1 PH007383 [1,0,0,0,0,0|2,0,1]=4 11 B9R1.15 C(=O)C1=C(C=CC=C1)[O-] S17079 [1,0,0,0,0,0|2,0,1]=4 12 B9R1.15 CC1=C(C=CC=C1)NN R580260 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.15 CC1=C(C=CC=C1)[IH2]=O T330531 [1,0,0,0,0,0|2,0,1]=4 14 B9R1.15 CC1=CN=CC=C1C=O CDS010214 [1,0,0,0,0,0|2,0,1]=4 15 B9R1.15 OCC1=CC=CC=N1O S459240 [1,0,0,0,0,0|1,0,2]=4 16 B11R1.41 C(=N/O)\C1=CC=CC=C1OC S922153 [0,1,0,0,0,0|1,0,0]=2 17 B11R1.41 CCC1=CC=CC=C1CCO T175994 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.81 CC1=CC(=C(C=C1)/C=N/O)C L320153 [0,1,0,0,0,0|1,0,0]=2 19 B11R1.81 O/N=C/C1=C(C=C(C=C1)O)O PH010880 [0,1,0,0,0,0|2,0,0]=3 20 B11R1.81 O/N=C/C1=CC=C(N=C1Cl)Br ADE000610 [0,1,0,0,0,0|3,0,0]=4 21 B11R1.81 O/N=C\C1=CC=C(C=C1Cl)Cl PH008974 [0,1,0,0,0,0|2,0,0]=3 22 B11R1.86 CC(=O)CC1=CC=CC=[N+]1C R433691 [0,1,0,0,0,0|1,0,2]=4 23 B11R1.182 CC1=CC=C(C(=C1)CCO)C S347248 [0,1,0,0,0,0|2,0,1]=4 24 B11R1.182 CC1=CN=C(C(=C1)/C=N/O)Cl ADE000762 [0,1,0,0,0,0|3,0,0]=4 25 B11R1.182 O/N=C/C1=CC(=CC=C1Cl)Cl PH011150 [0,1,0,0,0,0|2,0,0]=3 26 B11R1.182 O/N=C/C1=CC(=CC=C1O)Br PH002075 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.182 ON=CC1=CC(=CC=C1O)Cl PH003985 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.222 C/C(=N\O)/C1=C(C=CC=C1)N R739189 [0,1,0,0,0,0|2,0,0]=3 29 B11R1.222 CC1=C(C=CC=C1)C(=O)NN R435198 [0,1,0,0,0,0|2,0,1]=4 30 B11R1.222 CC1=C(C=CC=C1)C(=O)NN S618985 [0,1,0,0,0,0|2,0,1]=4 31 B11R1.222 CC1=C(N=CC=C1)/C(=N/O)/N BOG00017 [0,1,0,0,0,0|2,0,0]=3 32 B11R1.222 CNC(=O)C1=CC=CC=C1C PH005184 [0,1,0,0,0,0|2,0,1]=4 33 B11R1.222 N/C(=N/O)/C1=C(C=CC=C1)O BOG00050 [0,1,0,0,0,0|2,0,0]=3 34 B11R1.222 NC1=C(C=CC=C1)C(=O)NO PH006839 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.605 CC1=CC=CC(=C1/C=N/O)C S670960 [0,1,0,0,0,0|1,0,0]=2 36 B11R1.605 O/N=C/C1=C(C=CN=C1Cl)I ADE000566 [0,1,0,0,0,0|3,0,0]=4 37 B11R1.605 ON=CC1=C(C=CC=C1Cl)Cl S531391 [0,1,0,0,0,0|2,0,0]=3 38 B11R2.20 C1=CC2=C(C=C1)C=NC=C2 R702455 [0,0,0,1,0,0|2,0,1]=4 39 B11R2.106 CC1=C2C=NNC2=CC=C1 CBR00232 [0,0,0,1,0,0|2,0,0]=3 40 B11R2.106 CC1=C2NN=CC2=CC=C1 CBR00226 [0,0,0,1,0,0|3,0,0]=4 41 B11R2.106 ClC1=CC=CC2=C1C=NN2 BML00245 [0,0,0,1,0,0|3,0,0]=4 42 B9R1.33 CC1=C(SC=C1)/C=N/N R128422 [0,0,0,0,1,0|3,0,0]=4 43 B8R1.2 C=CC1=CC=CC=C1 S460680 [2,0,0,0,0,0|2,0,0]=4 44 B8R1.2 C=CC1=CC=CC=C1 S461830 [2,0,0,0,0,0|2,0,0]=4 45 B8R1.2 C=CC1=CC=CC=C1 S462152 [2,0,0,0,0,0|2,0,0]=4 46 B8R1.5 C[N+]1=CC=CC=C1Cl S765678 [2,0,0,0,0,0|1,0,0]=3 47 B8R1.5 C[N+]1=CC=CN=C1N S142433 [2,0,0,0,0,0|1,0,1]=4 48 B8R1.5 NC1=CC=CC=C1O S378569 [2,0,0,0,0,0|2,0,0]=4 49 B8R1.5 NC1=CC=CC=[N+]1[O-] CDS014426 [2,0,0,0,0,0|1,0,1]=4 50 B10R1.1 CC1=CC=C(C=C1)/C=N/O S907154 [1,1,0,0,0,0|1,0,0]=3 51 B10R1.1 C[N+]1=CC=C(C=C1)/C=N/O S935689 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.1 O/N=C/C1=CC=C(C=C1)I S907146 [1,1,0,0,0,0|1,0,0]=3 53 B10R1.1 O/N=C/C1=CC=C(C=C1)O PH010937 [1,1,0,0,0,0|1,0,0]=3 54 B10R1.1 ON=CC1=CC=C(C=C1)Cl S520594 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.1 [O-][N+]1=CC=C(C=C1)C=NO PH008962 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.10 CC1=NC(=CC=C1)C=NO PH011578 [1,1,0,0,0,0|0,0,1]=3 57 B10R1.10 NC1=CC(=CC=C1)C=NO PH009193 [1,1,0,0,0,0|1,0,0]=3 58 B10R1.10 O/N=C/C1=CC=CC(=C1)I S907049 [1,1,0,0,0,0|1,0,0]=3 59 B10R1.10 O/N=C\C1=CC(=CC=C1)Cl L169935 [1,1,0,0,0,0|1,0,0]=3 60 B10R1.10 ON=CC1=CC=CC(=C1)F S550558 [1,1,0,0,0,0|1,0,0]=3 61 B10R1.15 C/C(=N\O)/C1=CC=NC=C1 S101478 [1,1,0,0,0,0|2,0,0]=4 62 B10R1.15 C/C(=N\O)/C1=CN=CC=C1 PH005162 [1,1,0,0,0,0|2,0,0]=4 63 B10R1.15 N/C(=N/O)/C1=NC=CC=N1 BOG00014 [1,1,0,0,0,0|1,0,1]=4 64 B10R1.15 N/C(=N\O)/C1=CC=CC=C1 CDS001188 [1,1,0,0,0,0|1,0,0]=3 65 B10R1.2 CC1=C(C=CC=C1CO)Cl CDS023048 [1,1,0,0,0,0|1,0,1]=4 66 B10R1.20 C=CC1=C(C=CC=C1)CO R751626 [1,1,0,0,0,0|2,0,0]=4 67 B10R1.20 CSC1=CC=CC=C1CO PH002490 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.25 CC1=CC(=CC=C1C=O)O CDS005358 [1,1,0,0,0,0|1,0,1]=4 69 B10R1.25 CC1=CC(=CC=C1N=O)O S418927 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.30 C(=O)C1=C(C=CC(=C1)Br)C CDS022175 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.30 CC1=C(C=C(C=C1)F)CO CDS010632 [1,1,0,0,0,0|1,0,1]=4 72 B10R1.30 CC1=CC(=C(C=C1)C)CO PH017013 [1,1,0,0,0,0|1,0,1]=4 73 B10R1.30 CC1=CC=C(C=C1C=O)Cl CDS023449 [1,1,0,0,0,0|1,0,1]=4 74 B10R1.61 CC(O)C1=CC=CC=[N+]1C S236144 [1,1,0,0,0,0|0,0,1]=3 75 B10R1.61 CC1=C(C=CC=C1)C(=S)N PH010821 [1,1,0,0,0,0|1,0,1]=4 76 B10R1.61 CC1=C(C=NC=C1)C(=O)O CDS013547 [1,1,0,0,0,0|2,0,0]=4 77 B10R1.61 CC1=CC=CC=C1C(=N)N CDS008540 [1,1,0,0,0,0|1,0,0]=3 78 B10R1.61 N=C(N)C1=CC=CC=C1Cl PH000434 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.61 N=C(N)C1=CC=CC=C1F PH010594 [1,1,0,0,0,0|2,0,0]=4 80 B10R1.61 O=C(O)C1=CC=CC=C1O R156981 [1,1,0,0,0,0|2,0,0]=4 81 B10R1.61 O=C(O)C1=CC=CC=C1O S693014 [1,1,0,0,0,0|2,0,0]=4 82 B10R1.61 O=C([O-])C1=CC=CC=[N+]1[O-] S290874 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.245 CC1=C(C(=CC=C1)Br)C=O CDS024325 [1,1,0,0,0,0|1,0,1]=4 84 B10R1.245 CC1=CC=CC(=C1CO)C PH002994 [1,1,0,0,0,0|1,0,1]=4 85 B10R1.149 CN1C=CC=C1/C(=N/O)/N CBR01624 [0,1,0,0,1,0|0,0,1]=3 86 B12R1.280 COC1=CC=CC(=C1O)/C=N/O R787698 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.267 CCO/N=C\C1=C(C=NC=C1)C T301175 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.308 CCOC(=O)C1=CC=CC=[N+]1C R179035 [0,2,0,0,0,0|2,0,0]=4 89 B12R1.374 CO/N=C\C1=CC(=CC=C1O)Br L170771 [0,2,0,0,0,0|2,0,0]=4 90 B12R1.77 COC1=CC=CC=C1/C(=N/O)/N PH011002 [0,2,0,0,0,0|1,0,0]=3 91 B12R1.77 COC1=CC=CC=C1/C(=N\O)/C S681385 [0,2,0,0,0,0|1,0,0]=3 92 B12R1.112 COC1=CC(=CN=C1/C=N/O)Br ADE000509 [0,2,0,0,0,0|2,0,0]=4 93 B12R1.169 CCOC1=C(C=CC=C1)/C=N\O L169870 [0,2,0,0,0,0|1,0,0]=3 94 B12R1.268 COC1=C(C=C(C=C1)Br)/C=N\O L169889 [0,2,0,0,0,0|1,0,0]=3 95 B12R1.1095 CC1=CC(=C(C(=C1)C)C=NO)C S109584 [0,2,0,0,0,0|1,0,0]=3 96 B12R1.1095 CC1=CC(=C(C(=C1)C)C=NO)C S90817 [0,2,0,0,0,0|1,0,0]=3 97 B12R1.1703 C/C(=N\O)/C1=C(C=C(C=C1)O)O R395218 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.1703 CC1=CC(=C(C=C1)/C(=N/O)/C)O L497398 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.354 NC1=C(C=C(C=C1)Cl)/C(=N/O)/N PH015515 [0,2,0,0,0,0|2,0,0]=4 100 B12R1.243 CC/C(=N\O)/C1=C(C=CC=C1)O PH004373 [0,2,0,0,0,0|2,0,0]=4 101 B10R1.21 O/N=C/C=C/C1=CC=CO1 S836478 [0,0,1,1,0,0|2,0,0]=4 102 B10R2.7 C1=CN=C2C=NNC2=C1 BLN00003 [1,0,0,1,0,0|1,0,1]=4 103 B12R2.1081 CC1=NCCC2=CC=CC=C12 T305197 [0,1,0,1,0,0|2,0,0]=4 104 B12R2.1081 C[N+]1=CC=CC2=C1C=CC=C2 S706817 [0,1,0,1,0,0|2,0,0]=4 105 B12R2.1081 O=C1COCC2=CC=CC=C12 PH016275 [0,1,0,1,0,0|2,0,0]=4 106 B12R2.1081 O=C1NOCC2=C1C=CC=C2 PH009154 [0,1,0,1,0,0|1,0,1]=4 107 B12R2.1081 O=C1ON=CC2=C1C=CC=C2 PH008604 [0,1,0,1,0,0|1,0,1]=4 108 B12R2.246 CC1=CC(=CC2=C1C=NN2)Br CDS022566 [0,1,0,1,0,0|2,0,0]=4 109 B12R2.221 CC1=CC=C(C2=C1C=NN2)N CDS016575 [0,1,0,1,0,0|2,0,0]=4 110 B12R2.203 OC1=NOC2=C1C(=CC=C2)F CDS021320 [0,1,0,1,0,0|2,0,0]=4 111 B8R1.8 ON=CC1=CC=CS1 S551848 [1,0,0,0,1,0|1,0,0]=3