0 B9R1.2 CC1=CC=NC(C#N)=C1 1228 [1,0,0,0,0,0|3,0,0]=4 1 B9R1.2 CC1=NC(C#N)=CC=C1 1226 [1,0,0,0,0,0|3,0,0]=4 2 B9R1.2 CNC1=CC=CC(F)=N1 101262 [1,0,0,0,0,0|3,0,0]=4 3 B9R1.2 COC1=CC=CC(F)=N1 102386 [1,0,0,0,0,0|2,0,0]=3 4 B9R1.2 NCC1=CC=CC(Cl)=C1 102537 [1,0,0,0,0,0|3,0,0]=4 5 B9R1.2 NCC1=CC=CC(N)=C1 102876 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.2 [NH3+]CC1=CC=CC(Cl)=C1 102479 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.2 [NH3+]CC1=CC=CC(O)=C1 102221 [1,0,0,0,0,0|2,0,0]=3 8 B11R1.189 COC1=CC=CC(CCO)=C1 21814 [0,1,0,0,0,0|1,0,0]=2 9 B11R1.266 COC1=CC=CC(C(=O)O)=C1 18168 [0,1,0,0,0,0|2,0,0]=3 10 B11R1.280 COC1=CC(CN)=CC=C1O 15578 [0,1,0,0,0,0|2,0,0]=3 11 B11R2.190 COC1=CC=C2CCC2=C1 16570 [0,0,0,1,0,0|1,0,0]=2 12 B8R0.6 C\C=C\C=C\C(=O)OC 102289 [1,0,1,0,0,0|1,0,0]=3 13 B8R0.7 C\C=C\C=C\C=C(C)C 102628 [1,0,1,0,0,0|1,0,1]=4 14 B8R1.4 CC1=CC=CC(I)=N1 100813 [2,0,0,0,0,0|2,0,0]=4 15 B8R1.4 CC1=CC=C[N+]([O-])=C1 4675 [2,0,0,0,0,0|1,0,1]=4 16 B8R1.4 NC1=CC(F)=CC=C1 20479 [2,0,0,0,0,0|2,0,0]=4 17 B8R1.4 NC1=CC=CC(N)=C1 21487 [2,0,0,0,0,0|2,0,0]=4 18 B10R1.8 COC1=NC(F)=CC(Cl)=C1 101253 [1,1,0,0,0,0|2,0,0]=4 19 B10R1.10 CCOC1=CC(Cl)=CC=N1 102384 [1,1,0,0,0,0|2,0,0]=4 20 B10R1.10 CCOC1=CC=CC(F)=N1 102383 [1,1,0,0,0,0|2,0,0]=4 21 B10R1.10 NCCC1=CC(O)=CC=C1 17137 [1,1,0,0,0,0|1,0,0]=3 22 B10R1.10 O\N=C\C1=CC=CC(O)=C1 102535 [1,1,0,0,0,0|2,0,0]=4 23 B10R1.113 CN(C)C1=CC(F)=CC=C1 102890 [1,1,0,0,0,0|2,0,0]=4 24 B10R1.113 O=C(O)C1=CC(O)=CC=C1 18167 [1,1,0,0,0,0|2,0,0]=4 25 B10R1.176 COC1=CC=C(Br)C(C)=C1 16780 [1,1,0,0,0,0|0,0,0]=2 26 B10R1.176 COC1=CC=C(Cl)C(C)=C1 16021 [1,1,0,0,0,0|0,0,0]=2 27 B10R1.176 NCC1=CC(O)=C(O)C=C1 20755 [1,1,0,0,0,0|2,0,0]=4 28 B12R1.278 NCCC1=CC=CC(CCN)=C1 11359 [0,2,0,0,0,0|2,0,0]=4 29 B12R1.278 NCCC1=CC=CC(CCO)=C1 11623 [0,2,0,0,0,0|2,0,0]=4 30 B12R1.258 CC(=O)C1=CC=CC(C(C)=O)=C1 11082 [0,2,0,0,0,0|2,0,0]=4 31 B12R1.440 COC1=C(C)C([N+](=O)[O-])=CC=C1 22236 [0,2,0,0,0,0|2,0,0]=4 32 B12R1.440 COC1=C(F)C(C(=O)O)=CC=C1 102206 [0,2,0,0,0,0|2,0,0]=4 33 B12R1.453 COC1=CC=C(C)C(C(=O)O)=C1 16549 [0,2,0,0,0,0|2,0,0]=4 34 B12R1.453 COC1=CC=C(Cl)C(C(=O)O)=C1 102482 [0,2,0,0,0,0|2,0,0]=4 35 B12R1.78 COC1=CC=C(C=O)C=C1OC 15846 [0,2,0,0,0,0|2,0,0]=4 36 B12R1.449 COC1=CC(OC)=C(Br)C=C1Br 824 [0,2,0,0,0,0|0,0,0]=2 37 B10R1.17 CO\C=C\C1=CC=CC=C1 103085 [0,0,1,1,0,0|1,0,1]=4 38 B12R2.44 N#CC1=CC2=C(C=C1)OCO2 11836 [0,1,0,1,0,0|2,0,0]=4 39 B12R2.44 O=CC1=CC=C2OCOC2=C1 15840 [0,1,0,1,0,0|2,0,0]=4 40 B12R2.1806 COC1=C2C(=O)CC2=CC=C1 16230 [0,1,0,1,0,0|1,0,1]=4 41 B12R2.2107 COC1=CC=C2C(=C1)CC2O 16156 [0,1,0,1,0,0|1,0,0]=3 42 B12R2.2107 COC1=CC=C2C(=O)CC2=C1 16231 [0,1,0,1,0,0|1,0,1]=4 43 B12R2.326 COC1=CC=C2CC(=O)C2=C1 16234 [0,1,0,1,0,0|1,0,0]=3 44 B12R3.283 C1=C2CCC2=CC3=C1CC3 16431 [0,0,0,2,0,0|2,0,0]=4 45 B10R1.3 COC1=CC=C(C=O)C=C1 15415 [0,0,0,0,1,1|2,0,0]=4 46 B10R1.3 COC1=CC=C(CN)C=C1 13748 [0,0,0,0,1,1|2,0,0]=4