0 B10R1.66 CC(=O)CCN1C=CC=N1 S533009 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.66 CC(=O)CSC1=NC=CS1 PH010145 [0,0,0,0,0,0|4,0,0]=4 2 B10R1.66 O=C(O)/C=C/C1=NC=CS1 CDS022230 [0,0,0,0,0,0|2,0,2]=4 3 B10R1.66 O=C(O)CCC1=CON=C1 CDS008176 [0,0,0,0,0,0|2,0,1]=3 4 B10R1.66 O=C(O)CCN1C=CC=N1 CBR00771 [0,0,0,0,0,0|2,0,0]=2 5 B10R1.66 O=C(O)CCN1C=CN=C1 CDS007822 [0,0,0,0,0,0|2,0,1]=3 6 B10R1.66 O=C(O)CCN1C=NN=N1 CBR00437 [0,0,0,0,0,0|2,0,1]=3 7 B10R1.66 O=C(O)CSC1=NCCN1 R646504 [0,0,0,0,0,0|3,0,1]=4 8 B9R1.12 OCCCC1=CNN=C1 L203262 [1,0,0,0,0,0|2,0,1]=4 9 B9R1.12 OCCCN1C=NC=N1 CBR01094 [1,0,0,0,0,0|1,0,2]=4 10 B11R1.25 COC(=O)/C=C/C1=CNC=C1 R179809 [0,1,0,0,0,0|1,0,2]=4 11 B11R1.25 COC(=O)CCC1=CC=CN1 CDS005344 [0,1,0,0,0,0|1,0,1]=3 12 B11R1.35 CC(CN1C=CC=N1)C(=O)O CBR00373 [0,1,0,0,0,0|2,0,0]=3 13 B11R1.35 N1C=NC(=C1)CC(=O)C(=O)O S785539 [0,1,0,0,0,0|0,0,1]=2 14 B11R1.35 NC(CC1=CNC=N1)C(=O)O S580945 [0,1,0,0,0,0|0,0,0]=1 15 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O CDS005041 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.35 N[C@@H](CC1=CSC=N1)C(=O)O CDS005165 [0,1,0,0,0,0|1,0,0]=2 17 B11R1.35 O=C(O)C(=S)CC1=CC=CO1 R787000 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.75 CC1=CC=C(O1)CCC(=O)N T311464 [0,1,0,0,0,0|3,0,0]=4 19 B11R1.75 CC1=CN(N=C1)CCC(=O)O CBR00219 [0,1,0,0,0,0|2,0,0]=3 20 B11R1.75 CC1=CSC(=N1)SCC(=O)O CBR01157 [0,1,0,0,0,0|3,0,0]=4 21 B11R1.75 CC1=NN(C=C1)CCC(=O)O CBR00193 [0,1,0,0,0,0|2,0,0]=3 22 B11R1.75 CC1=NOC(=N1)CCC(=O)O T317187 [0,1,0,0,0,0|1,0,1]=3 23 B11R1.75 CN1C=C(C=N1)CCC(=O)O T312622 [0,1,0,0,0,0|2,0,0]=3 24 B11R1.75 NC1=NC(=CS1)CCC(=O)O CBR00812 [0,1,0,0,0,0|1,0,0]=2 25 B11R1.75 NC1=NC=C(S1)CCC(=O)O CDS024310 [0,1,0,0,0,0|1,0,1]=3 26 B11R1.75 O=C(O)CCC1=CC(=NO1)Cl CBR00339 [0,1,0,0,0,0|2,0,1]=4 27 B11R1.77 CC(CC(=O)O)N1C=CC=N1 CBR00237 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.77 NC(CC(=O)O)C1=CC=CO1 PH003730 [0,1,0,0,0,0|2,0,0]=3 29 B11R1.77 NC(CC(=O)O)C1=CC=CS1 PH003731 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.90 CC1=C(SC=N1)CCC(=O)O CBR00359 [0,1,0,0,0,0|1,0,1]=3 31 B11R1.90 CN1C=CN=C1SCC(=O)O CDS006858 [0,1,0,0,0,0|3,0,0]=4 32 B9R1.13 CC(=O)CC1=CC=CO1 CDS001522 [0,0,0,0,1,0|3,0,0]=4 33 B9R1.13 CC(=O)CN1C=CC=N1 CBR00875 [0,0,0,0,1,0|3,0,0]=4 34 B9R1.13 NC(=O)CC1=CC=CS1 S90671 [0,0,0,0,1,0|3,0,0]=4 35 B9R1.13 O=C(O)CC1=CNC=C1 CDS023068 [0,0,0,0,1,0|1,0,0]=2 36 B9R1.13 O=C(O)CC1=CSC=N1 CDS019681 [0,0,0,0,1,0|1,0,0]=2 37 B9R1.13 O=C(O)CC1=CSC=N1 OTV000637 [0,0,0,0,1,0|1,0,0]=2 38 B9R1.13 O=C(O)CC1=NC=CS1 CDS019262 [0,0,0,0,1,0|2,0,0]=3 39 B9R1.13 O=C(O)CN1C=CN=C1 CDS000415 [0,0,0,0,1,0|2,0,1]=4 40 B11R1.91 CC(=O)NCC1=NC=CC=C1 EME00285 [0,0,0,0,0,1|3,0,0]=4 41 B11R1.91 CS(=O)CCC1=CC=CC=N1 PH013755 [0,0,0,0,0,1|3,0,0]=4 42 B11R1.91 N=C(N)CCC1=NC=CC=C1 PH015393 [0,0,0,0,0,1|3,0,0]=4 43 B11R1.91 NC(=O)OCC1=CN=CC=C1 PH007236 [0,0,0,0,0,1|3,0,0]=4 44 B11R1.91 O=C(O)/C=C/C1=CC=CC=N1 CDS014259 [0,0,0,0,0,1|1,0,2]=4 45 B11R1.91 O=C(O)CCC1=CC=NC=C1 CDS002094 [0,0,0,0,0,1|1,0,1]=3 46 B11R1.91 O=C(O)CCC1=NC=CC=N1 S217417 [0,0,0,0,0,1|1,0,0]=2 47 B11R1.91 O=C(O)CCC1=NC=CN=C1 CDS022931 [0,0,0,0,0,1|0,0,1]=2 48 B11R1.91 O=C(O)CNC1=NC=CC=C1 R411434 [0,0,0,0,0,1|2,0,0]=3 49 B11R1.91 O=C(O)CSC1=CC=CC=N1 CDS002508 [0,0,0,0,0,1|2,0,0]=3 50 B11R1.172 CC(=O)NCCC1=CC=CO1 EME00428 [0,0,0,0,0,1|3,0,0]=4 51 B11R1.172 CC(=O)NCCC1=CN=CN1 R269115 [0,0,0,0,0,1|1,0,2]=4 52 B11R1.172 O=C(O)CCCC1=CNN=C1 CBR00132 [0,0,0,0,0,1|2,0,0]=3 53 B11R1.172 O=C(O)CCCN1C=NC=N1 CBR00744 [0,0,0,0,0,1|1,0,1]=3 54 B8R0.7 C#C/C=C/CCC(=O)O CVT00120 [1,0,1,0,0,0|1,0,1]=4 55 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,0,1,0,0,0|1,0,0]=3 56 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,1,0,0,0|2,0,0]=4 57 B8R0.9 CC(=NO)CCC(=O)O S354201 [1,0,1,0,0,0|1,0,1]=4 58 B8R1.8 OCCN1C=CC=N1 CDS004224 [2,0,0,0,0,0|2,0,0]=4 59 B10R0.96 C/C(=N\C(=O)N)/CCC(=O)O R257737 [0,1,1,0,0,0|0,0,1]=3 60 B10R1.16 C(=O)CCC1=CC=C(O1)C L159719 [1,1,0,0,0,0|2,0,0]=4 61 B10R1.54 CC1=CN(N=C1)CC(=O)O CBR02380 [0,1,0,0,1,0|2,0,0]=4 62 B10R1.54 O=C(O)CC1=CSC(=N1)S L481327 [0,1,0,0,1,0|1,0,0]=3 63 B10R1.54 O=C(O)CC1=NC(=CS1)Cl PHB00307 [0,1,0,0,1,0|2,0,0]=4 64 B10R1.64 CN1C=NC=C1CC(=O)O CDS024600 [0,1,0,0,1,0|0,0,2]=4 65 B12R1.21 O=C(O)CCC1=NNC(=O)CC1 CBR01162 [0,1,0,0,0,1|1,0,1]=4 66 B12R1.43 CC(SC1=NC=CC=C1)C(=O)O EME00360 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.43 CC(SC1=NC=CC=N1)C(=O)O EME00361 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.43 NC(CC1=CC=CC=N1)C(=O)O CDS020095 [0,1,0,0,0,1|1,0,0]=3 69 B12R1.43 NC(CC1=CC=CN=C1)C(=O)O CDS020090 [0,1,0,0,0,1|1,0,0]=3 70 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O PH000113 [0,1,0,0,0,1|2,0,0]=4 71 B12R1.43 O=C(O)C(Br)CC1=CC=CC=C1 T136158 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.43 O=C(O)C(O)CC1=CC=CN=C1 CDS008837 [0,1,0,0,0,1|1,0,0]=3 73 B12R1.107 C[C@H](CC(=O)O)C1=CC=CC=C1 PH000708 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.125 O=C(O)CCC1=C(C=CC=C1)Cl PH000054 [0,1,0,0,0,1|2,0,0]=4 75 B12R1.226 CC1=CC=NC(=N1)SCC(=O)O S359351 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.226 NC1=CC(=CC=C1)CCC(=O)O CDS000895 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.226 O=C(O)CCC1=CC=CC(=C1)O PH011597 [0,1,0,0,0,1|2,0,0]=4 78 B12R1.891 O=S(=O)(O)CCC1=CC=CC=N1 PH010890 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.105 CC1=NC(=CS1)CSCC(=O)O EME00124 [0,1,0,0,0,1|1,0,0]=3 80 B12R1.105 O=C(O)CCCC1=CC=C(S1)Br CDS012377 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.105 O=C(O)CSCC1=CC=C(S1)Cl EME00122 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.477 COC(=O)CCCC1=CC=CS1 EME00030 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.26 COC(=O)CCC1=CSC(=N1)N CDS020848 [0,2,0,0,0,0|1,0,0]=3 84 B12R1.108 COC(=O)[C@H](N)CC1=CNC=N1 CDS003872 [0,2,0,0,0,0|0,0,0]=2 85 B12R1.104 N[C@@H](CC1=CNC(=N1)S)C(=O)O CDS006825 [0,2,0,0,0,0|0,0,0]=2 86 B12R1.120 [C@@H](N)(C(=O)O)C(O)C1=CC=CS1 S445967 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.861 CC1=CC(=NN1CCC(=O)O)C R369551 [0,2,0,0,0,0|2,0,0]=4 88 B10R2.7 C1=NC2=C(N1)CCCC2 T323586 [1,0,0,1,0,0|1,0,1]=4 89 B12R2.6 O=C1NCC(O1)C2=CC=CO2 PH003759 [0,0,0,1,0,1|2,0,0]=4 90 B8R1.7 CC(=O)C1=CNC=C1 CDS015198 [0,0,0,0,2,0|2,0,0]=4 91 B8R1.7 NC(=O)C1=CSC=N1 CDS006757 [0,0,0,0,2,0|2,0,0]=4 92 B8R1.7 NC(=S)C1=CNC=N1 CDS015089 [0,0,0,0,2,0|1,1,0]=4 93 B8R1.7 O=C(O)C1=CC=CO1 S927228 [0,0,0,0,2,0|2,0,0]=4 94 B8R1.7 O=C(O)C1=CN=CS1 CDS007958 [0,0,0,0,2,0|1,0,1]=4 95 B8R1.7 O=C(O)C1=CNN=N1 CDS008829 [0,0,0,0,2,0|1,0,0]=3 96 B8R1.7 O=C(O)C1=CSN=N1 CDS016592 [0,0,0,0,2,0|2,0,0]=4 97 B8R1.7 O=C(O)C1=NC=CN1 CDS019334 [0,0,0,0,2,0|2,0,0]=4 98 B8R1.7 O=C(O)C1=NON=C1 CDS009561 [0,0,0,0,2,0|1,0,1]=4 99 B12R1.252 CC(=O)OCCC1=NC=CC=C1 PH006794 [0,0,0,0,0,2|2,0,0]=4 100 B12R1.252 O=C(O)CCNC1=CC=CC=C1 R155780 [0,0,0,0,0,2|2,0,0]=4 101 B12R1.252 O=C(O)CCSC1=CC=CC=C1 L305855 [0,0,0,0,0,2|2,0,0]=4 102 B12R1.252 O=C(O)CC[Te]C1=CC=CC=C1 S949442 [0,0,0,0,0,2|2,0,0]=4 103 B12R1.252 O=C(O)CNCC1=NC=CC=C1 PH014769 [0,0,0,0,0,2|1,0,0]=3 104 B12R1.255 O=C(O)CCCCC1=CC=CS1 R436631 [0,0,0,0,0,2|2,0,0]=4