0 B10R1.54 CC(=O)NC1=NN=C(S1)S PH016110 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.54 CC(=O)NC1=NOC(=C1)C T318779 [0,0,0,0,0,0|0,0,0]=0 2 B10R1.54 CC1=CN(N=C1)CC(=O)O CBR02380 [0,0,0,0,0,0|4,0,0]=4 3 B10R1.54 CC1=CN(N=N1)CC(=O)O PH018469 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.54 CC1=CN=C(S1)CC(=O)[O-] CDS024580 [0,0,0,0,0,0|4,0,0]=4 5 B10R1.54 O=C(O)C[N+]1=NOC(=C1)[O-] CBR00463 [0,0,0,0,0,0|4,0,0]=4 6 B9R1.7 CC1=CSC(=N1)NC=O PH009361 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.7 CNCC1=NOC(=C1)C CDS006620 [1,0,0,0,0,0|2,0,0]=3 8 B9R1.7 CNCC1=NOC(=N1)C CBR01380 [1,0,0,0,0,0|3,0,0]=4 9 B9R1.13 CC(=O)CC1=CC=CO1 CDS001522 [1,0,0,0,0,0|3,0,0]=4 10 B9R1.13 CC(=O)CN1C=CC=N1 CBR00875 [1,0,0,0,0,0|3,0,0]=4 11 B9R1.13 CC(=O)NC1=CSC=C1 S943886 [1,0,0,0,0,0|1,1,0]=3 12 B11R1.43 CC(=O)NC1=NC(=CS1)CCl S578266 [0,1,0,0,0,0|3,0,0]=4 13 B11R1.43 CC(C)CC1=NOC(=C1)CN CBR00833 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.43 CCC1=CN=C(S1)NC(=O)C T313289 [0,1,0,0,0,0|2,0,0]=3 15 B11R1.80 CC(=O)NC1=CC(=C(S1)C)C T326445 [0,1,0,0,0,0|2,0,0]=3 16 B9R1.35 CC(=O)C1=CC=C(S1)C S552038 [0,0,0,0,1,0|3,0,0]=4 17 B9R1.35 CC(=O)C1=CNC(=N1)C PH000026 [0,0,0,0,1,0|3,0,0]=4 18 B9R1.35 CC(=O)C1=CSC(=C1)Cl PHB00060 [0,0,0,0,1,0|2,1,0]=4 19 B9R1.35 CC1=CC(=CS1)C(=O)O SYX00379 [0,0,0,0,1,0|2,1,0]=4 20 B9R1.35 CC1=NC(=NO1)C(=O)O CDS019560 [0,0,0,0,1,0|2,0,0]=3 21 B9R1.35 CC1=NOC(=C1)C(=O)O PH000227 [0,0,0,0,1,0|3,0,0]=4 22 B9R1.35 NC(=O)C1=NNC(=C1)N CBR00929 [0,0,0,0,1,0|3,0,0]=4 23 B11R1.20 CC(=O)CC1=CC=C(C=N1)C CBR01484 [0,0,0,0,0,1|2,0,0]=3 24 B11R1.20 CC(=O)NC1=CC=C(C=C1)F S397075 [0,0,0,0,0,1|3,0,0]=4 25 B11R1.20 CC(=O)NC1=CC=C(C=C1)I S872970 [0,0,0,0,0,1|3,0,0]=4 26 B11R1.20 CC(=O)NC1=CC=C(C=C1)[O-] S829218 [0,0,0,0,0,1|3,0,0]=4 27 B11R1.20 CC(=O)NC1=CC=C(C=N1)F CDS020931 [0,0,0,0,0,1|2,0,0]=3 28 B11R1.20 CC(=O)NC1=NC=C(C=C1)C S803375 [0,0,0,0,0,1|1,0,0]=2 29 B11R1.20 CC(=O)SC1=CC=C(C=C1)C S836516 [0,0,0,0,0,1|3,0,0]=4 30 B11R1.20 CC1=CC=C(C=C1)NC(=O)N S365149 [0,0,0,0,0,1|3,0,0]=4 31 B11R1.157 CC(=O)CC1=CC(=CC=C1)C CDS017452 [0,0,0,0,0,1|3,0,0]=4 32 B11R1.157 CC(=O)NC1=CC(=CC=C1)Br R647969 [0,0,0,0,0,1|3,0,0]=4 33 B11R1.157 CC(=O)NC1=CC(=CC=C1)I EME00232 [0,0,0,0,0,1|3,0,0]=4 34 B11R1.157 CC(=O)NC1=CC(=CC=C1)N R464198 [0,0,0,0,0,1|3,0,0]=4 35 B11R1.157 CC(=O)NC1=CC(=CC=N1)C ADE001301 [0,0,0,0,0,1|1,0,0]=2 36 B11R1.157 CC(=O)NC1=NC(=CC=C1)C S803367 [0,0,0,0,0,1|3,0,0]=4 37 B11R1.157 CC1=CC(=CC=C1)NC(=O)N S410233 [0,0,0,0,0,1|3,0,0]=4 38 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [1,0,1,0,0,0|2,0,0]=4 39 B8R0.5 CCOC(=O)NC(=O)C S357308 [1,0,1,0,0,0|1,0,1]=4 40 B8R1.1 CC1=CC(=NO1)CO L482684 [2,0,0,0,0,0|0,0,2]=4 41 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [2,0,0,0,0,0|2,0,0]=4 42 B8R1.1 CC1=NOC(=C1)C=O CDS014208 [2,0,0,0,0,0|2,0,0]=4 43 B8R1.8 O=CNC1=NC=CS1 PH004567 [2,0,0,0,0,0|2,0,0]=4 44 B10R1.14 COC(=O)C1=NOC(=C1)C EME00018 [1,1,0,0,0,0|2,0,0]=4 45 B10R1.96 CCCC1=NOC(=C1)CN CBR00832 [1,1,0,0,0,0|1,0,1]=4 46 B10R1.27 CCC(=O)NC1=NC=CS1 PH008993 [1,1,0,0,0,0|2,0,0]=4 47 B10R1.27 COC(=O)NC1=NC=CS1 T324566 [1,1,0,0,0,0|2,0,0]=4 48 B10R1.27 O=C(CCl)NC1=NC=CS1 PH009983 [1,1,0,0,0,0|2,0,0]=4 49 B10R1.64 CC(=O)NC1=NON=C1N CBR00434 [1,1,0,0,0,0|1,0,0]=3 50 B10R1.31 CC(=O)C1=CC(=CS1)CCl CBR01251 [0,1,0,0,1,0|2,0,0]=4 51 B10R1.31 CC(C)C1=NOC(=C1)CCl CBR00283 [0,1,0,0,1,0|1,0,1]=4 52 B10R1.31 CC(C)C1=NOC(=C1)CN CBR00794 [0,1,0,0,1,0|1,0,1]=4 53 B10R1.31 CC(C)C1=NOC(=C1)CO CBR00160 [0,1,0,0,1,0|1,0,1]=4 54 B10R1.59 CC1=CC(=C(O1)C)C(=O)N S825395 [0,1,0,0,1,0|2,0,0]=4 55 B10R1.194 CC1=C(C(=NO1)C(=O)O)Br CDS022825 [0,1,0,0,1,0|1,0,0]=3 56 B10R1.194 CC1=C(C(=NO1)C(=O)O)C CDS002734 [0,1,0,0,1,0|1,0,0]=3 57 B12R1.4 C=CC1=CN=C(C=C1)NC(=O)C PH016842 [0,1,0,0,0,1|1,0,1]=4 58 B12R1.4 CC(=O)NC1=CC=C(C=C1)CO PH010581 [0,1,0,0,0,1|2,0,0]=4 59 B12R1.4 CCC1=CC=C(C=C1)NC(=O)C S752002 [0,1,0,0,0,1|2,0,0]=4 60 B12R1.4 CSC1=CC=C(C=C1)NC(=O)C S390283 [0,1,0,0,0,1|2,0,0]=4 61 B12R1.19 CC(=O)NC1=CC(=C(C=C1)C)Cl S753084 [0,1,0,0,0,1|2,0,0]=4 62 B12R1.19 CC(=O)NC1=CC=C(C(=C1)N)C CBR00068 [0,1,0,0,0,1|2,0,0]=4 63 B12R1.49 CC1=CC=C(C=C1)NC(=O)CCl S278947 [0,1,0,0,0,1|2,0,0]=4 64 B12R1.49 CC1=CC=C(C=C1)NC(=O)CCl S390305 [0,1,0,0,0,1|2,0,0]=4 65 B12R1.49 CC1=CC=C(N=C1)NC(=O)CCl CBR00101 [0,1,0,0,0,1|1,0,0]=3 66 B12R1.49 CCC(=O)NC1=CC=C(C=C1)C S825255 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.49 CNC(=O)NC1=CC=C(C=C1)C S644315 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.49 COC(=O)NC1=CC=C(C=C1)C S612707 [0,1,0,0,0,1|2,0,0]=4 69 B12R1.49 CSC(=S)NC1=NC=C(C=C1)C PH007546 [0,1,0,0,0,1|1,1,0]=4 70 B12R1.233 CC(=O)NC1=CC=C(C=C1Cl)C T331570 [0,1,0,0,0,1|2,0,0]=4 71 B12R1.233 CC(=O)NC1=NC=C(C=C1Br)N CDS023415 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.50 CC1=CC=CC(=C1)NC(=O)CO OTV000598 [0,1,0,0,0,1|2,0,0]=4 73 B12R1.50 CC1=CC=CC(=C1)NC(=O)CS OTV001005 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.50 CNC(=O)NC1=CC(=CC=C1)C S652741 [0,1,0,0,0,1|2,0,0]=4 75 B12R1.50 COC(=O)NC1=CC(=CC=C1)C S606871 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.127 CC(=O)NC1=C(C=CC(=C1)C)O S571989 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.127 CC(=O)NC1=CC(=CC=[N+]1[O-])C PH009059 [0,1,0,0,0,1|1,0,1]=4 78 B12R1.127 CC(=O)NC1=CC(=CN=C1O)I ADE000682 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.127 CC(=O)NC1=CC(=NN=C1Cl)Cl T163538 [0,1,0,0,0,1|2,0,0]=4 80 B12R1.224 CC(=O)NC1=C(C(=CN=C1)I)O ADE000683 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.438 CC(=O)NC1=CC(=CC=C1)CO EME00277 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.438 CC(=O)NC1=CC=CC(=C1)CN CDS010992 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.438 CCC1=CC(=CC=C1)NC(=O)C PH007204 [0,1,0,0,0,1|2,0,0]=4 84 B12R1.438 COC1=CC=CC(=C1)NC(=O)C S312428 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.438 COC1=CC=CC(=C1)NC(=O)C S389684 [0,1,0,0,0,1|2,0,0]=4 86 B12R1.438 CSC1=CC=CC(=C1)NC(=O)C S545570 [0,1,0,0,0,1|2,0,0]=4 87 B12R1.61 CCC1=NN=C(S1)NC(=O)CCl TMT00082 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.61 COC(=O)NC1=NOC(=C1)CI PH016368 [0,2,0,0,0,0|0,0,0]=2 89 B10R1.13 CC(=O)C1=CC=C(C=N1)C CBR02273 [0,0,1,1,0,0|2,0,0]=4 90 B10R1.18 CC(=O)NC1=CC=CC=N1 S357146 [0,0,1,1,0,0|1,0,1]=4 91 B12R2.606 O=C1CC2=CC(=CN=C2N1)F ADE001070 [0,0,0,1,0,1|2,0,0]=4 92 B12R2.202 O=C1CC2=C(C=CN=C2N1)Cl CDS023561 [0,0,0,1,0,1|2,0,0]=4 93 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,0,1,0,1,0|2,0,0]=4 94 B8R1.7 CC(=O)C1=CNC=C1 CDS015198 [1,0,0,0,1,0|2,0,0]=4 95 B8R1.7 CC(=O)C1=NC=CN1 CBR02095 [1,0,0,0,1,0|2,0,0]=4 96 B8R1.7 CC(N)C1=NOC=C1 CDS017372 [1,0,0,0,1,0|1,0,1]=4 97 B8R1.7 O=C(O)C1=NON=C1 CDS009561 [1,0,0,0,1,0|2,0,0]=4 98 B10R1.1 C(=O)NC1=CC=C(C=C1)C S580171 [1,0,0,0,0,1|2,0,0]=4 99 B7R1.1 O=CC1=NNC=C1 CDS009918 [3,0,0,0,0,0|1,0,0]=4 100 B7R1.1 O=CC1=NOC=C1 CDS009683 [3,0,0,0,0,0|0,0,0]=3 101 B7R1.2 CC1=NC(=NO1)N CBR00048 [3,0,0,0,0,0|1,0,0]=4 102 B7R1.2 CC1=NOC(=N1)C PH016136 [3,0,0,0,0,0|1,0,0]=4 103 B7R1.2 NC1=CC(=NO1)N CBR01619 [3,0,0,0,0,0|1,0,0]=4 104 B9R1.21 CCC1=NOC(=C1)CO CBR01658 [2,1,0,0,0,0|0,0,1]=4 105 B9R1.23 C(=O)C1=NN(C(=C1)C)C CDS014622 [2,1,0,0,0,0|1,0,0]=4 106 B13R1.129 CC1=CC(=NO1)C(=O)NCC(=O)O PH017371 [0,1,0,0,0,2|1,0,0]=4 107 B13R1.5 COC1=CN=C(N=C1)NC(=O)CCl L101591 [0,2,0,0,0,1|1,0,0]=4 108 B13R1.142 CCOC1=CN=C(N=C1)NC(=O)C S216577 [0,2,0,0,0,1|1,0,0]=4