0 B12R2.252 O=C(O)C1=CC2=C(S1)C=CS2 CDS002700 [0,0,0,0,0,0|1,0,0]=1 1 B12R2.252 O=C(O)C1=CN2C=CSC2=N1 CDS006231 [0,0,0,0,0,0|3,0,0]=3 2 B11R2.15 C(=O)C1=CN2C=CSC2=N1 CDS015735 [1,0,0,0,0,0|3,0,0]=4 3 B13R2.531 COC(=O)C1=CC2=C(N1)SC=C2 T310360 [0,1,0,0,0,0|2,0,0]=3 4 B13R2.2334 CN1C(=CC2=C1C=CO2)C(=O)O CDS010141 [0,1,0,0,0,0|0,1,0]=2 5 B13R2.2334 CN1C(=CC2=C1C=CS2)C(=O)O CDS014613 [0,1,0,0,0,0|0,0,0]=1 6 B13R2.3678 O=C(O)C1=CC2=C(N1)C(=CS2)Br CDS023239 [0,1,0,0,0,0|0,0,0]=1 7 B11R1.35 C/C(=C\C1=CC=CS1)/[N+](=O)[O-] TMT00067 [0,0,1,0,0,0|2,0,1]=4 8 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O CDS005041 [0,0,1,0,0,0|2,0,1]=4 9 B11R1.35 O=C(O)C(=S)CC1=CC=CO1 R787000 [0,0,1,0,0,0|1,1,1]=4 10 B11R1.48 CC1=C(SC(=C1)C(=O)O)C=O CDS024093 [0,0,1,0,0,0|3,0,0]=4 11 B11R1.90 CC1=C(SC=C1)/C=C/C(=O)O T326682 [0,0,1,0,0,0|1,0,0]=2 12 B11R1.90 CN1C=CC=C1/C=C/C(=O)O CDS022227 [0,0,1,0,0,0|3,0,0]=4 13 B13R2.430 CC(=O)C1=CC2=C(C=N1)OC=C2 PH017212 [0,0,0,0,0,1|2,1,0]=4 14 B13R2.430 CC(=O)C1=CN=C2C=COC2=C1 ADE001202 [0,0,0,0,0,1|1,1,1]=4 15 B13R2.430 CC(=O)C1=CN=C2NC=CC2=C1 ADE000943 [0,0,0,0,0,1|3,0,0]=4 16 B13R2.430 O=C(Cl)C1=CC=C2OC=CC2=C1 CDS014745 [0,0,0,0,0,1|2,1,0]=4 17 B13R2.430 O=C(O)C1=CC2=C(C=C1)OC=C2 CDS021633 [0,0,0,0,0,1|1,1,0]=3 18 B13R2.430 O=C(O)C1=CC2=C(C=CN2)N=C1 ADE000955 [0,0,0,0,0,1|1,0,1]=3 19 B13R2.430 O=C(O)C1=CC2=NC=CN2C=C1 CDS017300 [0,0,0,0,0,1|3,0,0]=4 20 B13R2.430 O=C(O)C1=CC=C2N=CNC2=C1 CDS018249 [0,0,0,0,0,1|3,0,0]=4 21 B13R2.430 O=C(O)C1=CC=C2OC=NC2=C1 CDS010065 [0,0,0,0,0,1|2,1,0]=4 22 B13R2.430 O=C(O)C1=CC=C2SC=NC2=C1 CDS006646 [0,0,0,0,0,1|2,0,0]=3 23 B13R2.430 O=C(O)C1=CN2C=CN=C2C=C1 CDS005773 [0,0,0,0,0,1|3,0,0]=4 24 B13R2.430 O=C(O)C1=CN=C2C=COC2=C1 ADE001144 [0,0,0,0,0,1|0,1,1]=3 25 B13R2.430 O=C(O)C1=CN=C2C=CSC2=C1 CDS024230 [0,0,0,0,0,1|0,0,1]=2 26 B13R2.430 O=C(O)C1=CN=C2NC=CC2=C1 ADE000888 [0,0,0,0,0,1|2,0,0]=3 27 B13R2.435 NC(=O)C1=CC2=C(O1)C=CC=C2 S815276 [0,0,0,0,0,1|3,0,0]=4 28 B13R2.435 O=C(O)C1=CC2=C(N1)CCCC2 CDS002436 [0,0,0,0,0,1|1,0,2]=4 29 B13R2.435 O=C(O)C1=CC2=CC=CN=C2N1 CDS009698 [0,0,0,0,0,1|1,0,0]=2 30 B13R2.435 O=C(O)C1=CC2=NC=CN=C2S1 CDS017542 [0,0,0,0,0,1|2,0,0]=3 31 B13R2.435 O=C(O)C1=CN2C=CC=CC2=C1 CDS009157 [0,0,0,0,0,1|3,0,0]=4 32 B13R2.435 O=C(O)C1=CN2C=CC=NC2=N1 CBR00103 [0,0,0,0,0,1|2,0,1]=4 33 B13R2.435 O=C(O)C1=NN2C=CC=CC2=C1 CDS020355 [0,0,0,0,0,1|2,0,1]=4 34 B13R2.435 O=C(O)C1=NN2C=CC=NC2=C1 CDS019852 [0,0,0,0,0,1|2,0,1]=4 35 B10R1.27 C/C(=C\C1=CC=CO1)/C=O PH011362 [1,0,1,0,0,0|1,1,0]=4 36 B10R1.27 N/C(=N\O)/CC1=CC=CS1 BOG00085 [1,0,1,0,0,0|1,0,1]=4 37 B10R1.66 CC(=O)/C=C/C1=CC=CN1 L162493 [1,0,1,0,0,0|2,0,0]=4 38 B10R1.66 O=C(O)/C=C/C1=NC=CS1 CDS022230 [1,0,1,0,0,0|1,0,0]=3 39 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S814792 [1,0,1,0,0,0|0,1,1]=4 40 B10R1.66 O=C([O-])/C=C/C1=CC=CO1 S826022 [1,0,1,0,0,0|0,1,1]=4 41 B10R1.66 O=C([O-])/C=C\C1=CC=CO1 S826030 [1,0,1,0,0,0|0,1,1]=4 42 B10R1.66 O=[N+]([O-])/C=C\C1=CC=CS1 S928135 [1,0,1,0,0,0|1,0,1]=4 43 B10R1.31 N#CC1=CNC(=C1)C(=O)O CDS006896 [1,0,1,0,0,0|1,0,1]=4 44 B10R1.31 O=CC1=CC=C(N1)C(=O)O CDS004821 [1,0,1,0,0,0|0,1,0]=3 45 B10R1.31 O=CC1=CC=C(O1)C(=O)O CDS000126 [1,0,1,0,0,0|1,1,0]=4 46 B12R1.120 [C@@H](N)(C(=O)O)C(O)C1=CC=CS1 S445967 [0,1,1,0,0,0|0,0,2]=4 47 B12R1.298 C(=C(\C#N)/C(=O)C)\C1=CC=CS1 L132780 [0,1,1,0,0,0|1,0,1]=4 48 B12R1.298 N#C/C(=C/C1=CC=CN1)/C(=O)O CDS023423 [0,1,1,0,0,0|1,0,1]=4 49 B12R1.298 N#C/C(=C/C1=CC=CO1)/C(=O)O R786497 [0,1,1,0,0,0|0,1,1]=4 50 B12R1.298 N#C/C(=C/C1=CC=CS1)/C(=O)O R786578 [0,1,1,0,0,0|0,0,1]=3 51 B12R1.298 N#C/C(=C\C1=CC=CS1)/C(=O)N S878499 [0,1,1,0,0,0|1,0,1]=4 52 B12R1.81 C(=O)C1=C(C=CS1)SCC(=O)O R149985 [0,1,1,0,0,0|1,0,1]=4 53 B14R2.601 CC1=CC2=CC(=CC=C2O1)C(=O)O CDS005661 [0,1,0,0,0,1|1,1,0]=4 54 B14R2.601 CC1=NC2=CC=C(C=C2S1)C(=O)O CDS014069 [0,1,0,0,0,1|2,0,0]=4 55 B14R2.601 NC1=NC2=C(S1)C=C(C=C2)C(=O)O L481106 [0,1,0,0,0,1|2,0,0]=4 56 B14R2.966 COC(=O)C1=CC2=C(C=CN2)N=C1 ADE000956 [0,1,0,0,0,1|1,0,1]=4 57 B14R2.966 COC(=O)C1=CC=C2NC=CC2=N1 ADE000974 [0,1,0,0,0,1|1,0,1]=4 58 B14R2.966 COC(=O)C1=CN=C2NC=CC2=C1 ADE000891 [0,1,0,0,0,1|2,0,0]=4 59 B14R2.5719 CN1C=CC2=C1C=CC(=C2)C(=O)O CDS007999 [0,1,0,0,0,1|2,0,0]=4 60 B14R2.5998 O=C(O)C1=CN=C2NC=CC2=C1Cl ADE001004 [0,1,0,0,0,1|2,0,0]=4 61 B14R2.5998 O=C(O)C1=CN=C2SC=CN2C1=O PH010008 [0,1,0,0,0,1|2,0,0]=4 62 B14R2.24358 CN1C=CC2=CC=C(C=C12)C(=O)O CDS018843 [0,1,0,0,0,1|2,0,0]=4 63 B14R2.450 CC1=C(NC2=CC=CC=C12)C(=O)O CDS002324 [0,1,0,0,0,1|1,0,0]=3 64 B14R2.450 NC1=C(SC2=NC=CC=C12)C(=O)O CDS005324 [0,1,0,0,0,1|2,0,0]=4 65 B14R2.450 O=C(O)C1=C(C2=C([Se]1)C=CC=C2)Br S92909 [0,1,0,0,0,1|2,0,0]=4 66 B14R2.972 COC(=O)C1=CC2=CC=CN=C2N1 SYX00140 [0,1,0,0,0,1|1,0,0]=3 67 B14R2.4529 CC1=CC2=C(C=C1)OC(=C2)C(=O)O CDS008857 [0,1,0,0,0,1|2,0,0]=4 68 B14R2.4529 CC1=CC=C2C=C(OC2=C1)C(=O)O T325414 [0,1,0,0,0,1|2,0,0]=4 69 B14R2.4529 NC1=CC=C2NC(=CC2=C1)C(=O)O CDS018503 [0,1,0,0,0,1|1,0,0]=3 70 B14R2.4529 NC1=CC=C2OC(=CC2=C1)C(=O)O CDS023605 [0,1,0,0,0,1|2,0,0]=4 71 B14R2.4529 O=C(Cl)C1=CC2=CC(=CC=C2N1)Cl PH015253 [0,1,0,0,0,1|2,0,0]=4 72 B14R2.4529 O=C(O)C1=CC2=C(N1)C=C(C=C2)Br CDS006283 [0,1,0,0,0,1|1,0,0]=3 73 B14R2.4529 O=C(O)C1=CC2=C(O1)C=CC(=C2)Br PH006864 [0,1,0,0,0,1|2,0,0]=4 74 B14R2.4529 O=C(O)C1=CC2=CC(=CC=C2S1)Br CDS015148 [0,1,0,0,0,1|2,0,0]=4 75 B14R2.4529 O=C(O)C1=CC2=CC(=CN=C2N1)Br ADE001120 [0,1,0,0,0,1|1,0,0]=3 76 B14R2.4529 O=C(O)C1=CC2=CC(=CN=C2N1)F CDS023558 [0,1,0,0,0,1|1,0,0]=3 77 B14R2.4529 O=C(O)C1=CC2=CC=C(C=C2N1)Cl PH006850 [0,1,0,0,0,1|1,0,0]=3 78 B14R2.4529 O=C(O)C1=CC2=CC=C(C=C2N1)O CDS005384 [0,1,0,0,0,1|1,0,0]=3 79 B14R2.4529 O=C(O)C1=CC2=NC=C(C=C2N1)Cl PHB00203 [0,1,0,0,0,1|1,0,0]=3 80 B14R2.4529 O=C(O)C1=NC2=CC(=CC=C2N1)F CDS022957 [0,1,0,0,0,1|2,0,0]=4 81 B14R2.4529 O=C(O)C1=NC2=CC=C(C=C2N1)F CDS022344 [0,1,0,0,0,1|2,0,0]=4 82 B14R2.7969 CC1=CC=CC2=C1C=C(N2)C(=O)O CDS008967 [0,1,0,0,0,1|1,0,0]=3 83 B14R2.7969 O=C(O)C1=CC2=C(C=CC=C2S1)Cl CDS014024 [0,1,0,0,0,1|2,0,0]=4 84 B14R2.7969 O=C(O)C1=CC2=C(N1)C(=CC=C2)O CDS007536 [0,1,0,0,0,1|1,0,0]=3 85 B14R2.7969 O=C(O)C1=CC2=C(N1)C=CC=C2Cl PH000388 [0,1,0,0,0,1|1,0,0]=3 86 B14R2.7969 O=C(O)C1=CC2=C(S1)C(=NC=N2)Cl CDS021159 [0,1,0,0,0,1|2,0,0]=4 87 B14R2.7969 O=C(O)C1=CC2=CC=CC(=C2N1)Cl CDS002296 [0,1,0,0,0,1|1,0,0]=3 88 B14R2.10815 COC(=O)C1=CC2=C(N1)C=C(O2)C T310514 [0,2,0,0,0,0|0,1,0]=3 89 B14R2.839 CCOC(=O)C1=CC2=C(N1)SC=C2 PH011284 [0,2,0,0,0,0|2,0,0]=4 90 B14R2.10637 COC(=O)C1=CC2=C(N1)C=CN2C PH015910 [0,2,0,0,0,0|1,0,0]=3 91 B12R1.43 O=C(O)/C(=C/C1=CC=CC=C1)/Br S808768 [0,0,1,0,0,1|2,0,0]=4 92 B12R1.43 O=C(O)/C(=C/C1=CC=CC=C1)/Cl PH009328 [0,0,1,0,0,1|2,0,0]=4 93 B12R1.43 O=C(O)/C(=C/C1=CC=CN=C1)/F CDS021801 [0,0,1,0,0,1|2,0,0]=4 94 B12R1.43 O=C(O)/C(=C\C1=CC=CC=C1)/Cl PH004529 [0,0,1,0,0,1|2,0,0]=4 95 B12R1.125 NC1=C(C=CC=C1)/C=C/C(=O)O PH011123 [0,0,1,0,0,1|1,0,0]=3 96 B12R1.125 O=C(O)/C=C/C1=C(C=CC=C1)Cl PH010874 [0,0,1,0,0,1|2,0,0]=4 97 B12R1.113 C=CCC1=CC=C(C=C1)C(=O)O CDS019298 [0,0,1,0,0,1|2,0,0]=4 98 B12R2.32 O=CC1=NC2=C(N1)C=CC=C2 PH006841 [1,0,0,0,0,1|2,0,0]=4 99 B12R2.44 C(=O)C1=CC2=C(C=C1)OC=C2 CDS017525 [1,0,0,0,0,1|1,1,0]=4 100 B12R2.44 O=CC1=CN=C2C=CNC2=C1 ADE000961 [1,0,0,0,0,1|1,0,1]=4 101 B12R2.44 O=CC1=CN=C2C=COC2=C1 ADE001143 [1,0,0,0,0,1|0,1,1]=4 102 B12R2.44 O=CC1=CN=C2NC=CC2=C1 ADE000887 [1,0,0,0,0,1|2,0,0]=4 103 B12R2.44 OCC1=CC2=C(C=C1)SC=C2 CDS016026 [1,0,0,0,0,1|1,0,1]=4 104 B14R2.781 O=C(O)C1=CC2=C(C=C1)N=CC=C2 PH006820 [0,0,0,0,0,2|2,0,0]=4 105 B14R2.781 O=C(O)C1=CC=C2C=NC=CC2=C1 CDS008227 [0,0,0,0,0,2|2,0,0]=4 106 B14R2.781 O=C(O)C1=CC=C2N=CC=CC2=N1 CDS001881 [0,0,0,0,0,2|1,0,1]=4 107 B14R2.781 O=C(O)C1=CN=C2C=CC=NC2=C1 ADE000868 [0,0,0,0,0,2|1,0,1]=4 108 B14R2.781 O=C(O)C1=NC2=CC=CC=C2C=N1 BBO000660 [0,0,0,0,0,2|1,0,1]=4 109 B14R2.781 O=C(O)C1=NC=C2C=CC=CC2=C1 CDS000326 [0,0,0,0,0,2|1,0,1]=4 110 B14R2.768 O=C(O)CC1=CC2=C(N1)C=CC=C2 CDS021628 [0,0,0,0,0,2|1,0,0]=3 111 B14R2.768 O=C(O)CC1=CC2=C(O1)C=CC=C2 CDS016771 [0,0,0,0,0,2|2,0,0]=4