0 B9R1.22 C(=O)C1=C(NC(=C1)C)C CDS008742 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.22 C/C=C/1\N=C(OC1=O)C S739499 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.22 CC1=C(SC(=N1)Br)CO JRD0285 [0,0,0,0,0,0|2,0,1]=3 3 B9R1.22 CC1=CC(=C(O1)C)CN CDS016961 [0,0,0,0,0,0|3,0,1]=4 4 B9R1.22 CC1=NC(=C(O1)CO)C CBR01508 [0,0,0,0,0,0|1,1,1]=3 5 B9R1.22 CC1=NN(C(=C1)C=O)C TMT00498 [0,0,0,0,0,0|3,0,0]=3 6 B9R1.22 CC1=NN(C(=N1)CCl)C CBR02108 [0,0,0,0,0,0|3,0,1]=4 7 B9R1.22 CC1=NN(C=C1C#N)C CBR01653 [0,0,0,0,0,0|3,0,1]=4 8 B9R1.22 CC1=NN(C=C1CCl)C CBR01550 [0,0,0,0,0,0|3,0,1]=4 9 B9R1.22 CCC1=C(N=C(N1)N)C PH017331 [0,0,0,0,0,0|2,0,2]=4 10 B8R1.1 C(=O)C1=CN=C(S1)Br CDS004410 [1,0,0,0,0,0|2,0,0]=3 11 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [1,0,0,0,0,0|3,0,0]=4 12 B8R1.1 CC1=NOC(=C1)C=O CDS014208 [1,0,0,0,0,0|3,0,0]=4 13 B8R1.1 COC1=CN=C(S1)N CDS021689 [1,0,0,0,0,0|2,0,1]=4 14 B8R1.1 O=CC1=CN=C(S1)Cl CDS016382 [1,0,0,0,0,0|2,0,0]=3 15 B8R1.1 O=CC1=CN=C(S1)Cl SYX00395 [1,0,0,0,0,0|2,0,0]=3 16 B8R1.1 OCC1=CN=C(S1)Br SYX00336 [1,0,0,0,0,0|2,0,1]=4 17 B8R1.1 OCC1=CN=C(S1)Cl CDS013997 [1,0,0,0,0,0|2,0,1]=4 18 B8R1.11 C=CN1C=CN=C1C S463205 [1,0,0,0,0,0|2,0,0]=3 19 B8R1.11 CC1=C(NC=N1)CN CBR01683 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.11 CC1=C(OC=C1)C=O CDS023087 [1,0,0,0,0,0|2,1,0]=4 21 B8R1.11 CC1=C(SC=C1)CN CDS015230 [1,0,0,0,0,0|2,0,1]=4 22 B8R1.18 CC1=C(SC(=N1)Br)Br SYX00151 [1,0,0,0,0,0|2,0,0]=3 23 B8R1.18 CC1=C(SC(=N1)N)Br SYX00305 [1,0,0,0,0,0|2,0,0]=3 24 B8R1.18 CC1=C(SC(=N1)N)C S139696 [1,0,0,0,0,0|1,0,1]=3 25 B8R1.18 CC1=C(SC(=N1)N)F CDS024376 [1,0,0,0,0,0|2,0,0]=3 26 B8R1.18 CC1=C(SC(=N1)S)C PH009931 [1,0,0,0,0,0|1,0,1]=3 27 B8R1.18 CC1=CC(=C(O1)C)S CDS013831 [1,0,0,0,0,0|3,0,0]=4 28 B8R1.18 CC1=NC(=C(S1)Br)C CDS020883 [1,0,0,0,0,0|1,0,0]=2 29 B8R1.18 CC1=NN(C(=C1)Br)C PHB00168 [1,0,0,0,0,0|3,0,0]=4 30 B8R1.18 CC1=NN(C(=C1)Cl)C R435937 [1,0,0,0,0,0|3,0,0]=4 31 B8R1.18 CC1=NN(C(=N1)Br)C CBR02189 [1,0,0,0,0,0|3,0,0]=4 32 B8R1.18 CC1=NN(C(=N1)Cl)C CBR02184 [1,0,0,0,0,0|3,0,0]=4 33 B8R1.18 CC1=NN(C=C1N)C CDS015732 [1,0,0,0,0,0|3,0,0]=4 34 B8R1.18 N1C(=NC(=C1I)I)C ANV00245 [1,0,0,0,0,0|3,0,0]=4 35 B10R1.34 CC1=CC(=C(N1C)C)C=O CBR01460 [0,1,0,0,0,0|2,0,1]=4 36 B10R1.59 CC(=O)C1=C(C=C(N1)C)C PH014632 [0,1,0,0,0,0|2,0,1]=4 37 B10R1.59 CC(=O)C1=C(N=C(S1)N)C S64638 [0,1,0,0,0,0|1,0,1]=3 38 B10R1.59 CC(=O)C1=C(N=C(S1)N)C S948659 [0,1,0,0,0,0|1,0,1]=3 39 B10R1.59 CC1=C(SC(=O)N1)C(=O)O OTV000413 [0,1,0,0,0,0|2,0,1]=4 40 B10R1.59 CC1=CC(=C(N1)C)C(=O)O PH010596 [0,1,0,0,0,0|2,0,1]=4 41 B10R1.59 CC1=CC(=C(O1)C(=O)O)C PH014459 [0,1,0,0,0,0|2,1,0]=4 42 B10R1.59 CC1=CC(=C(O1)C)C(=O)N S825395 [0,1,0,0,0,0|3,0,0]=4 43 B10R1.59 CC1=NC(=C(O1)C(=O)O)C T324817 [0,1,0,0,0,0|1,1,0]=3 44 B10R1.59 CC1=NC(=C(S1)C)C(=O)O CDS007381 [0,1,0,0,0,0|3,0,0]=4 45 B10R1.59 CC1=NN(C=C1C(=O)O)C CBR00325 [0,1,0,0,0,0|3,0,0]=4 46 B10R1.130 C=CCN1N=C(C=C1C)C S767913 [0,1,0,0,0,0|3,0,0]=4 47 B10R1.256 CC1=NN(C(=C1C=O)C)C CDS017435 [0,1,0,0,0,0|3,0,0]=4 48 B10R2.2 NC1=NC2=C(S1)CCC2 S454753 [0,0,0,1,0,0|1,0,2]=4 49 B10R2.2 NC1=NC2=C(S1)SC=C2 CDS024425 [0,0,0,1,0,0|2,0,1]=4 50 B10R1.8 C(=O)C1=CC(=NC(=C1)C)Cl JRD0371 [0,0,0,0,0,1|3,0,0]=4 51 B10R1.8 CC1=CC(=CC(=N1)C)C#N CBR01586 [0,0,0,0,0,1|2,0,1]=4 52 B10R1.30 CC1=CN=C(C(=C1)C=O)Cl ADE000744 [0,0,0,0,0,1|3,0,0]=4 53 B10R1.30 CC1=CN=C(C(=C1)C=O)N ADE000734 [0,0,0,0,0,1|3,0,0]=4 54 B7R1.1 ClCC1=CN=CS1 CBR02473 [2,0,0,0,0,0|1,0,1]=4 55 B7R1.1 NCC1=CN=CS1 CDS007657 [2,0,0,0,0,0|1,0,1]=4 56 B7R1.1 OCC1=CN=CS1 CDS004659 [2,0,0,0,0,0|1,0,1]=4 57 B7R1.2 CC1=CSC(=N1)Br CDS007616 [2,0,0,0,0,0|1,0,0]=3 58 B7R1.2 CC1=CSC(=N1)N S366536 [2,0,0,0,0,0|1,0,0]=3 59 B7R1.2 CC1=NC=C(N1)I ANV00066 [2,0,0,0,0,0|2,0,0]=4 60 B7R1.2 CC1=NN=C(S1)Cl CBR01742 [2,0,0,0,0,0|2,0,0]=4 61 B7R1.2 CC1=NN=C(S1)O CBR01599 [2,0,0,0,0,0|2,0,0]=4 62 B7R1.2 CC1=NOC(=N1)C PH016136 [2,0,0,0,0,0|1,1,0]=4 63 B7R1.2 CC1=NSC(=N1)Cl BBO000670 [2,0,0,0,0,0|2,0,0]=4 64 B7R1.2 ClC1=CSC(=N1)Cl KOB0068 [2,0,0,0,0,0|2,0,0]=4 65 B7R1.2 ClC1=NC(=CS1)Br SYX00210 [2,0,0,0,0,0|2,0,0]=4 66 B7R1.2 ClC1=NC=C(S1)Br SYX00075 [2,0,0,0,0,0|2,0,0]=4 67 B7R1.2 NC1=NC=C(S1)Cl CDS021716 [2,0,0,0,0,0|2,0,0]=4 68 B9R1.21 CSC1=CC=C(S1)C=O CDS013663 [1,1,0,0,0,0|2,0,0]=4 69 B9R1.35 CC(=O)C1=CC=C(S1)C S552038 [1,1,0,0,0,0|1,0,1]=4 70 B9R1.35 CC1=NC=C(S1)C(=O)O ANV00256 [1,1,0,0,0,0|1,0,0]=3 71 B9R1.35 NC1=NC=C(S1)C(=O)O CDS004559 [1,1,0,0,0,0|2,0,0]=4 72 B9R1.35 O=C(O)C1=CN=C(S1)Cl CDS005928 [1,1,0,0,0,0|2,0,0]=4 73 B9R1.33 CC1=C(SC=C1)/C=N/N R128422 [1,1,0,0,0,0|2,0,0]=4 74 B9R1.33 CC1=C(SC=N1)CCN CBR00609 [1,1,0,0,0,0|0,0,2]=4 75 B9R1.41 CC1=C(NC=N1)C(=O)O CDS007137 [1,1,0,0,0,0|2,0,0]=4 76 B9R1.37 CC1=NC(=C(N1O)C)C L498734 [1,1,0,0,0,0|1,0,1]=4 77 B11R1.166 CC1=CC=C(C(=N1)C)C(=O)O CDS013247 [0,1,0,0,0,1|2,0,0]=4 78 B11R1.277 CC1=NC(=C(N=C1C=O)C)C PH018053 [0,1,0,0,0,1|2,0,0]=4 79 B11R1.464 CC1=CC(=C(C(=N1)C)C=O)C PH018796 [0,1,0,0,0,1|2,0,0]=4 80 B11R1.182 C=CCC1=CC(=CN=C1Cl)C ADE000755 [0,1,0,0,0,1|2,0,0]=4 81 B11R1.50 CC1=C(SC(=N1)CN)C(=O)O CDS024264 [0,2,0,0,0,0|1,0,0]=3 82 B11R1.50 CCC1=NC(=C(O1)C(=O)O)C CBR01098 [0,2,0,0,0,0|1,1,0]=4 83 B11R1.50 CCC1=NC(=C(S1)C(=O)O)C CBR00267 [0,2,0,0,0,0|1,0,0]=3 84 B11R1.50 COC1=NC(=C(S1)C(=O)O)C CDS009327 [0,2,0,0,0,0|1,0,0]=3 85 B11R1.187 CCCC1=NC(=C(S1)CN)C CBR00887 [0,2,0,0,0,0|1,0,1]=4 86 B11R1.225 COC(=O)C1=C(N=C(S1)N)C L481033 [0,2,0,0,0,0|1,0,1]=4 87 B11R1.645 NC1=NC(=O)/C(=C/C(=O)O)/S1 PH007622 [0,2,0,0,0,0|2,0,0]=4 88 B9R1.69 CC1=NC(=C(C=C1)O)C S291315 [0,0,1,1,0,0|2,0,0]=4 89 B9R1.34 CC1=CC(=CC(=N1)C)N CDS019979 [0,0,1,1,0,0|2,0,0]=4 90 B9R1.34 CC1=CC(=CC(=N1)C)O PH010817 [0,0,1,1,0,0|2,0,0]=4 91 B9R1.34 CC1=CC(=NC(=C1)C)C SYX00268 [0,0,1,1,0,0|1,0,1]=4 92 B9R1.34 CC1=CC(=NC(=N1)C)C PH009718 [0,0,1,1,0,0|1,0,1]=4 93 B9R1.34 CC1=CC(=NC(=N1)S)C R432288 [0,0,1,1,0,0|1,0,1]=4 94 B9R1.34 CC1=CC(=NC(=N1)S)C S439029 [0,0,1,1,0,0|1,0,1]=4 95 B11R2.10 CC1=NC2=CC=CN=C2N1 CBR01690 [0,1,0,1,0,0|1,0,1]=4 96 B11R2.10 CC1=N[N+]2=C(S1)N=CC=C2 S42855 [0,1,0,1,0,0|1,0,1]=4 97 B11R2.10 N1C(=NC2=C1C=CC=C2)C S447102 [0,1,0,1,0,0|1,0,1]=4 98 B11R2.10 [S-]C1=NC2=C(S1)C=CC=C2 S813435 [0,1,0,1,0,0|1,0,1]=4