0 B10R1.16 C(=O)CCC1=CC=C(O1)C L159719 [0,0,0,0,0,0|0,0,2]=2 1 B10R1.16 C=CCCC1=CC=C(O1)C L159794 [0,0,0,0,0,0|1,0,2]=3 2 B9R1.7 CC1=CSC(=N1)NC=O PH009361 [1,0,0,0,0,0|3,0,0]=4 3 B9R1.7 CCCC1=CC=C(O1)C L159743 [1,0,0,0,0,0|0,0,3]=4 4 B9R1.7 CNCC1=CC=C(O1)C CDS003835 [1,0,0,0,0,0|1,0,2]=4 5 B9R1.12 C(=O)/C=C/C1=CC=CN1 L166448 [1,0,0,0,0,0|1,0,0]=2 6 B9R1.12 N#C/C=C/C1=CC=CS1 S679046 [1,0,0,0,0,0|1,1,1]=4 7 B11R1.75 CC1=CC=C(O1)/C=C/C(=O)O S136638 [0,1,0,0,0,0|0,0,0]=1 8 B11R1.75 CC1=CC=C(O1)CCC(=O)N T311464 [0,1,0,0,0,0|0,0,2]=3 9 B9R0.2 C/C=C/C=C/C=C/C(=O)O S439819 [0,0,1,0,0,0|2,0,0]=3 10 B11R2.1 CC1=CN=C2N1C=CC=C2 SYX00420 [0,0,0,1,0,0|3,0,0]=4 11 B11R2.10 CC1=NC2=CC=CN=C2N1 CBR01690 [0,0,0,1,0,0|3,0,0]=4 12 B11R2.10 CC1CC2=C(O1)C=CC=C2 S455830 [0,0,0,1,0,0|1,0,2]=4 13 B11R2.10 N1C(=NC2=C1C=CC=C2)C S447102 [0,0,0,1,0,0|3,0,0]=4 14 B11R2.10 O=C1NC2=NC=CC=C2O1 CDS005683 [0,0,0,1,0,0|3,0,0]=4 15 B11R2.10 S=C1NC2=C(O1)C=CC=C2 PH000231 [0,0,0,1,0,0|3,0,0]=4 16 B11R2.10 S=C1NC2=C(O1)C=CC=C2 PH000865 [0,0,0,1,0,0|3,0,0]=4 17 B11R2.10 S=C1OC2=C(O1)C=CC=C2 L162752 [0,0,0,1,0,0|3,0,0]=4 18 B11R1.1 C(=O)NNC1=CC=C(C=C1)C R751820 [0,0,0,0,0,1|3,0,0]=4 19 B11R1.1 CC1=CC=C(C=C1)C=CC#N S434132 [0,0,0,0,0,1|2,0,1]=4 20 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [2,0,0,0,0,0|1,1,0]=4 21 B10R1.131 CC1=C(OC(=C1)/C=N/N)C R787213 [1,1,0,0,0,0|2,0,0]=4 22 B10R1.131 CC1=C(OC(=C1)/C=N/O)C R787221 [1,1,0,0,0,0|1,0,1]=4 23 B10R1.21 O/N=C/C=C/C1=CC=CO1 S836478 [1,1,0,0,0,0|0,0,1]=3 24 B10R1.27 C/C(=C\C1=CC=CO1)/C=O PH011362 [1,1,0,0,0,0|0,0,0]=2 25 B10R1.66 CC(=O)/C=C/C1=CC=CN1 L162493 [1,1,0,0,0,0|1,0,0]=3 26 B10R1.66 O=C(O)/C=C/C1=NC=CS1 CDS022230 [1,1,0,0,0,0|1,1,0]=4 27 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S814792 [1,1,0,0,0,0|0,0,0]=2 28 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S826022 [1,1,0,0,0,0|0,0,0]=2 29 B10R1.66 O=C([O-])/C=C\C1=CC=CO1 S826030 [1,1,0,0,0,0|0,0,0]=2 30 B10R1.66 O=[N+]([O-])/C=C\C1=CC=CS1 S928135 [1,1,0,0,0,0|1,1,0]=4 31 B12R1.21 CC(=O)/C=C/C1=CC=C(C=C1)Br TMT00515 [0,1,0,0,0,1|2,0,0]=4 32 B12R1.21 CC(=O)/C=C/C1=CC=C(C=C1)F CDS016057 [0,1,0,0,0,1|2,0,0]=4 33 B12R1.21 CC(=O)C=CC1=CC=C(C=C1)O S350656 [0,1,0,0,0,1|2,0,0]=4 34 B12R1.21 CC1=CC=C(C=C1)/C=C/C(=O)N R640662 [0,1,0,0,0,1|1,0,0]=3 35 B12R1.21 NC(=O)/C=C/C1=CC=C(C=C1)Cl PH010888 [0,1,0,0,0,1|2,0,0]=4 36 B12R1.21 NC1=CC=C(C=C1)/C=C/C(=O)O CDS000175 [0,1,0,0,0,1|2,0,0]=4 37 B12R1.26 COC(=O)/C=C/C1=CC=C(O1)Br T119075 [0,2,0,0,0,0|1,0,0]=3 38 B12R1.117 CC1=CC=C(O1)C=C(C#N)C#N R786608 [0,2,0,0,0,0|1,0,1]=4 39 B12R1.59 CSC1=CC=C(O1)/C=C/C(=O)O T119067 [0,2,0,0,0,0|0,0,0]=2 40 B12R1.59 O=C(O)/C=C/C1=CC(=CS1)CO CDS022612 [0,2,0,0,0,0|2,0,0]=4 41 B12R1.861 CC(=O)/C=C/C1=C(NC(=C1)C)C L164194 [0,2,0,0,0,0|2,0,0]=4 42 B12R1.870 CC(=O)/C=C/C1=C(C(=CN1)C)C L166367 [0,2,0,0,0,0|2,0,0]=4 43 B10R1.10 C(=O)NC1=CC(=CC=C1)C S350052 [0,0,1,1,0,0|2,0,0]=4 44 B10R1.61 C=C(C)C1=C(C=CC=C1)Cl PH015499 [0,0,1,1,0,0|2,0,0]=4 45 B10R1.61 CC(O)C1=CC=CC=C1Br S412627 [0,0,1,1,0,0|1,0,1]=4 46 B10R1.61 O=C(O)C1=CC=CC=C1O R156981 [0,0,1,1,0,0|1,0,1]=4 47 B10R1.61 O=C(O)C1=CC=CC=C1O S693014 [0,0,1,1,0,0|1,0,1]=4 48 B10R1.8 C(=O)C1=CC(=NC(=C1)C)Cl JRD0371 [0,0,1,1,0,0|2,0,0]=4 49 B10R1.8 CC1=CC(=CC(=C1)C=O)F CDS010702 [0,0,1,1,0,0|2,0,0]=4 50 B10R1.4 C(=O)NC1=C(C=CC=C1)O S362476 [0,0,1,1,0,0|1,0,1]=4 51 B10R1.30 C(=O)C1=C(C=CC(=C1)Br)C CDS022175 [0,0,1,1,0,0|1,0,0]=3 52 B10R1.30 CC1=C(N=C(C=C1)Cl)C=O ADE001377 [0,0,1,1,0,0|2,0,0]=4 53 B10R1.30 CC1=CC=C(C=C1C=O)Cl CDS023449 [0,0,1,1,0,0|1,0,0]=3 54 B10R1.30 COC1=CC(=O)C=CC1=O PH009842 [0,0,1,1,0,0|1,0,1]=4 55 B10R1.30 NC1=C(C=C(C=C1)Br)C=O PHB00107 [0,0,1,1,0,0|2,0,0]=4 56 B10R1.30 NC1=CC=C(C=C1C=O)Cl CDS015233 [0,0,1,1,0,0|2,0,0]=4 57 B10R1.30 O=CC1=CC(=CC=C1Cl)F CDS003158 [0,0,1,1,0,0|2,0,0]=4 58 B10R1.1 C=COC1=CC=C(C=C1)N CDS001792 [0,0,1,1,0,0|1,0,1]=4 59 B10R1.1 CCOC1=CC=C(C=C1)F S362093 [0,0,1,1,0,0|1,0,1]=4 60 B10R1.1 CCOC1=CC=C(C=C1)N S566292 [0,0,1,1,0,0|1,0,1]=4 61 B10R2.7 C1=CC2=CC=NC=C2O1 SYX00443 [1,0,0,1,0,0|2,0,0]=4 62 B10R2.7 C1=CN=C2C=CNC2=C1 ADE000968 [1,0,0,1,0,0|2,0,0]=4 63 B12R2.24 CC1=NC2=NC=CC=C2C=C1 ADE000831 [0,0,0,1,0,1|2,0,0]=4 64 B12R2.202 CC1=CC2=C(O1)CCCC2=O CBR01359 [0,1,0,1,0,0|0,0,2]=4 65 B12R2.202 CC1=CC2=CC=CC(=C2O1)N CBR00813 [0,1,0,1,0,0|1,0,0]=3 66 B12R2.202 CC1=NC2=C(O1)N=CNC2=O CBR00396 [0,1,0,1,0,0|2,0,0]=4 67 B12R2.202 CC1=NC2=CC=CC(=C2O1)Br CDS021215 [0,1,0,1,0,0|2,0,0]=4 68 B12R2.606 BrC1=CN=C2C=C(OC2=C1)I ADE001171 [0,1,0,1,0,0|2,0,0]=4 69 B12R2.606 CC1=CC2=C(O1)C=CC(=C2)N CDS021488 [0,1,0,1,0,0|1,0,0]=3 70 B12R2.606 CC1=CC2=CC=C(C=C2N1)Cl CDS022887 [0,1,0,1,0,0|2,0,0]=4 71 B12R2.606 CC1=NC2=C(O1)C=CC(=C2)N CDS017157 [0,1,0,1,0,0|2,0,0]=4 72 B12R2.606 CC1=NC2=CC(=CC=C2O1)O CDS003560 [0,1,0,1,0,0|1,0,1]=4 73 B12R2.606 CC1=NC2=CC=C(C=C2O1)O CDS009773 [0,1,0,1,0,0|2,0,0]=4 74 B12R2.32 CC[N+]1=CC2=CC=CC=C2O1 S617024 [0,1,0,1,0,0|2,0,0]=4 75 B12R2.32 CSC1=NC2=C(O1)C=CC=C2 S872989 [0,1,0,1,0,0|2,0,0]=4 76 B12R2.32 ClCC1=NC2=CC=CC=C2O1 CDS016769 [0,1,0,1,0,0|2,0,0]=4 77 B12R2.32 N#CC1=CC2=C(O1)C=CC=C2 R700967 [0,1,0,1,0,0|1,0,1]=4 78 B12R2.32 NCC1=CC2=C(N1)C=CC=C2 CDS001804 [0,1,0,1,0,0|2,0,0]=4 79 B12R2.32 NCC1=CC2=C(S1)C=CC=C2 CDS017817 [0,1,0,1,0,0|1,1,0]=4 80 B12R2.32 OCC1=CC2=NC=CC=C2O1 ADE001139 [0,1,0,1,0,0|1,0,0]=3