0 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.13 CC(C)C1=NC=C(N)C=C1 Y14829 [0,0,0,0,0,0|3,0,1]=4 2 B10R1.13 CC1=NC=C([C@H](C)N)C=C1 D96455 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.13 C[C@H](N)C1=CN=C(Br)C=C1 Y14749 [0,0,0,0,0,0|3,0,1]=4 4 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 D96437 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 Y12111 [0,0,0,0,0,0|3,0,1]=4 6 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 96125 [0,0,0,0,0,0|3,0,1]=4 7 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y12227 [0,0,0,0,0,0|3,0,1]=4 8 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y14559 [0,0,0,0,0,0|3,0,1]=4 9 B10R1.13 C[C@H](N)C1=NC=C(F)C=C1 Y10226 [0,0,0,0,0,0|3,0,1]=4 10 B10R1.13 NC(=O)C1=CN=C(Cl)N=C1 D72721 [0,0,0,0,0,0|4,0,0]=4 11 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [0,0,0,0,0,0|4,0,0]=4 12 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [0,0,0,0,0,0|3,0,0]=3 13 B9R1.1 C=CC1=CN=C(Br)C=C1 68606 [1,0,0,0,0,0|2,0,1]=4 14 B9R1.1 C=CC1=CNC(=O)C=C1 W19299 [1,0,0,0,0,0|2,0,1]=4 15 B9R1.1 CC1=CN=C(C=O)N=C1 38637 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.1 CC1=NN=C(C=O)C=C1 97332 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.1 O=CC1=NC=C(F)C=N1 38374 [1,0,0,0,0,0|3,0,0]=4 18 B11R1.3 C#CC1=CN=C(C(=O)O)C=C1 55104 [0,1,0,0,0,0|2,0,1]=4 19 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [0,1,0,0,0,0|0,0,0]=1 20 B11R1.3 CCC1=CN=C(C(=O)O)C=N1 D79974 [0,1,0,0,0,0|3,0,0]=4 21 B11R1.3 CN(C)C1=CC=C(NN)C=C1 C74403 [0,1,0,0,0,0|3,0,0]=4 22 B11R1.3 COC1=NC=C([C@H](C)N)C=C1 90832 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.3 C[C@H](N)C1=CC=C(C#N)C=C1 I11173 [0,1,0,0,0,0|1,0,2]=4 24 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [0,1,0,0,0,0|2,0,0]=3 25 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [0,1,0,0,0,0|0,0,0]=1 26 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.21 C[C@H](N)C1=CC(F)=C(O)C=C1 Y13967 [0,1,0,0,0,0|2,0,1]=4 28 B11R1.21 O=C(O)C1=CC=C(F)C(F)=N1 D74727 [0,1,0,0,0,0|3,0,0]=4 29 B11R1.21 O=C(O)C1=CC=C(O)C(=O)N1 O11445 [0,1,0,0,0,0|3,0,0]=4 30 B11R1.22 CCC(=O)C1=NC=C(Br)C=N1 C72382 [0,1,0,0,0,0|3,0,0]=4 31 B11R1.22 CN[C@@H](C)C1=CC=C(Br)C=C1 Y13906 [0,1,0,0,0,0|2,0,1]=4 32 B11R1.22 CN[C@@H](C)C1=CC=C(C)C=C1 Y13931 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.22 CN[C@@H](C)C1=CC=C(F)C=C1 Y13728 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.22 COC(=O)C1=NC=C(N)C=N1 82661 [0,1,0,0,0,0|3,0,0]=4 35 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.166 CC1=CC(O)=C(B(O)O)C=C1 38167 [0,1,0,0,0,0|2,0,1]=4 37 B11R1.166 C[C@H](N)C1=C(Br)C=C(F)C=C1 20175 [0,1,0,0,0,0|2,0,1]=4 38 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11759 [0,1,0,0,0,0|2,0,1]=4 39 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11760 [0,1,0,0,0,0|2,0,1]=4 40 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,1,0,0,0,0|3,0,0]=4 41 B9R1.35 CC1=CC=C([C@H](C)N)O1 AT20911 [0,0,0,0,1,0|2,0,1]=4 42 B9R1.35 CC1=COC(C(=O)[O-])=N1 AT25441 [0,0,0,0,1,0|3,0,0]=4 43 B9R1.35 O=C(O)C1=CC(Cl)=CO1 P20559 [0,0,0,0,1,0|3,0,0]=4 44 B9R1.35 O=C(O)C1=CC(F)=CN1 W11739 [0,0,0,0,1,0|3,0,0]=4 45 B11R1.20 C[C@H](N)CC1=CC=C(Br)C=C1 Y14339 [0,0,0,0,0,1|2,0,1]=4 46 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [0,0,0,0,0,1|3,0,0]=4 47 B8R1.3 O=C1C=CC(Br)=CO1 D86222 [2,0,0,0,0,0|2,0,0]=4 48 B10R1.1 OC1=CC=C(CCF)C=C1 W16630 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.3 COC1=CN=C(C=O)N=C1 P10965 [1,1,0,0,0,0|2,0,0]=4 50 B10R1.3 COC1=NN=C(C=O)C=C1 P20548 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.3 O=CC1=NC=C(CO)C=N1 AC2016 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.25 CC1=CC(Cl)=C(CN)C=C1 Y13953 [1,1,0,0,0,0|1,0,1]=4 53 B10R1.25 CC1=CC(F)=C(C=O)N=C1 AT25473 [1,1,0,0,0,0|1,0,0]=3 54 B10R1.25 CC1=NC(N)=C(C=O)C=C1 78725 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.25 O=CC1=C(Br)C=C(Cl)N=C1 CL0318 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.25 O=CC1=C(Cl)C=C(F)N=C1 CL0320 [1,1,0,0,0,0|2,0,0]=4 57 B10R1.25 O=CC1=CN=C(Cl)C=C1F AC8394 [1,1,0,0,0,0|2,0,0]=4 58 B10R1.176 CC1=C(Cl)C=CC(C=O)=N1 D88030 [1,1,0,0,0,0|2,0,0]=4 59 B10R1.176 CN1C=CC(C=O)=CC1=O P13362 [1,1,0,0,0,0|1,0,0]=3 60 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [1,1,0,0,0,0|2,0,0]=4 63 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [1,1,0,0,0,0|1,0,0]=3 64 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [1,1,0,0,0,0|1,0,1]=4 65 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [1,1,0,0,0,0|1,0,1]=4 66 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [1,1,0,0,0,0|2,0,0]=4 67 B10R1.14 COC(=O)C1=NC=C(C)N1 Y14700 [0,1,0,0,1,0|2,0,0]=4 68 B10R1.31 CCC1=CNC(C(=O)O)=C1 E70419 [0,1,0,0,1,0|2,0,0]=4 69 B10R1.31 COC1=CNC(C(=O)O)=C1 AC8161 [0,1,0,0,1,0|2,0,0]=4 70 B10R1.194 CC1=C(N)C(C(=O)O)=CS1 C76086 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.4 COC1=CC=C(C[C@H](C)N)C=C1 F13086 [0,1,0,0,0,1|1,0,1]=4 72 B12R1.20 NC1=CC=C([C@@H](N)C(=O)O)C=C1 C76186 [0,1,0,0,0,1|2,0,0]=4 73 B12R1.5 CCC(=O)C1=CN=C(OC)C=C1 W11395 [0,2,0,0,0,0|1,0,0]=3 74 B12R1.5 CNC(=O)C1=CC=C(C=O)C=C1 D79835 [0,2,0,0,0,0|0,0,1]=3 75 B12R1.5 COC(=O)C1=NC=C(CBr)C=C1 C75626 [0,2,0,0,0,0|1,0,0]=3 76 B12R1.6 CC(C)(O)C1=CC=C(CN)C=C1 D86357 [0,2,0,0,0,0|0,0,2]=4 77 B12R1.6 C[S@](=N)(=O)C1=CC=C(C#N)C=C1 W15398 [0,2,0,0,0,0|1,0,1]=4 78 B12R1.48 C#CC1=C(Cl)C=C(C(=O)O)C=C1 C73585 [0,2,0,0,0,0|1,0,1]=4 79 B12R1.48 COC1=C(Cl)C=C([C@H](C)N)C=C1 Y14818 [0,2,0,0,0,0|1,0,1]=4 80 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13735 [0,2,0,0,0,0|1,0,1]=4 81 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13736 [0,2,0,0,0,0|1,0,1]=4 82 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y14318 [0,2,0,0,0,0|1,0,1]=4 83 B12R1.113 CCCC1=NC=C(C(=O)O)C=C1 AC9553 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.256 CC(=O)C1=CC=C([C@H](C)N)C=C1 20151 [0,2,0,0,0,0|0,0,0]=2 85 B12R1.256 CC(C)C1=CC=C([C@H](C)N)C=C1 D96379 [0,2,0,0,0,0|1,0,1]=4 86 B12R1.256 C[C@H](N)C1=CC=C(C(F)F)C=C1 Y14273 [0,2,0,0,0,0|1,0,1]=4 87 B12R1.256 C[C@H](N)C1=CC=C(N(C)C)C=C1 Y13683 [0,2,0,0,0,0|1,0,1]=4 88 B12R1.256 O=C(O)C1=NC=C(C(F)F)C=C1 55086 [0,2,0,0,0,0|2,0,0]=4 89 B12R1.452 C#CC1=CC(Cl)=C(C(=O)O)C=C1 C74066 [0,2,0,0,0,0|1,0,1]=4 90 B12R1.452 C#CC1=CC(F)=C(C(=O)O)C=C1 C76347 [0,2,0,0,0,0|1,0,1]=4 91 B12R1.452 CC1=C(C(=O)O)C=CC(C=O)=C1 79034 [0,2,0,0,0,0|1,0,1]=4 92 B12R1.452 COC1=CC(Cl)=C([C@H](C)N)C=C1 Y12288 [0,2,0,0,0,0|1,0,1]=4 93 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13671 [0,2,0,0,0,0|1,0,1]=4 94 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13674 [0,2,0,0,0,0|1,0,1]=4 95 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13965 [0,2,0,0,0,0|1,0,1]=4 96 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,2,0,0,0,0|1,0,0]=3 97 B12R1.23 CS(=O)(=O)C1=CC(Br)=C(O)C=C1 F20703 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.56 CC1=C(NN)C=C([N+](=O)[O-])C=C1 78568 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.56 COC1=C(C)C=CC(C(C)C)=C1 D76334 [0,2,0,0,0,0|1,0,1]=4 100 B12R1.232 CC1=C(Br)C=C(C(=O)O)C(Cl)=N1 C72020 [0,2,0,0,0,0|2,0,0]=4 101 B12R1.232 CC1=CC(F)=C(N)C=C1C(=O)O AT14691 [0,2,0,0,0,0|2,0,0]=4 102 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,2,0,0,0,0|1,0,0]=3 103 B12R1.367 CNC(=O)C1=NC(N)=C(Br)C=C1 W19538 [0,2,0,0,0,0|2,0,0]=4 104 B12R1.367 COC(=O)C1=CC(Br)=C(N)C=N1 W11515 [0,2,0,0,0,0|2,0,0]=4 105 B12R1.367 COC(=O)C1=CC(Cl)=C(Cl)C=N1 O11922 [0,2,0,0,0,0|2,0,0]=4 106 B12R1.367 COC(=O)C1=CC=C(N)C(I)=N1 52591 [0,2,0,0,0,0|2,0,0]=4 107 B12R1.367 COC(=O)C1=CN=C(C)C(Cl)=N1 W15307 [0,2,0,0,0,0|2,0,0]=4 108 B12R1.367 O=C(NO)C1=CC(O)=C(O)C=C1 C76222 [0,2,0,0,0,0|2,0,0]=4 109 B12R1.893 CC(=O)C1=C(N)C(C)=C(O)C=C1 C11739 [0,2,0,0,0,0|1,0,0]=3 110 B12R1.893 CC1=C(C(=O)O)C=CC(O)=C1O CK2249 [0,2,0,0,0,0|2,0,0]=4 111 B12R1.893 CC1=C(N)C=CC(C(=O)O)=C1F W19342 [0,2,0,0,0,0|2,0,0]=4 112 B12R1.893 NC1=C(C(=O)O)C=CC(Br)=C1Cl 96226 [0,2,0,0,0,0|2,0,0]=4 113 B12R1.1005 CC(=O)C1=CC(O)=C(O)C(O)=C1 W18822 [0,2,0,0,0,0|1,0,0]=3 114 B12R1.1703 COC(=O)C1=C(Br)C=C(C)C=N1 D79779 [0,2,0,0,0,0|1,0,0]=3 115 B12R1.1703 COC(=O)C1=C(Br)C=C(C)N=C1 AT25160 [0,2,0,0,0,0|1,0,0]=3 116 B12R1.1703 COC(=O)C1=C(Cl)C=C(O)C=N1 BL010140 [0,2,0,0,0,0|2,0,0]=4 117 B12R1.1703 COC(=O)C1=C(F)C=C(N)C=N1 79101 [0,2,0,0,0,0|2,0,0]=4 118 B12R1.1703 COC(=O)C1=C(N)N=C(C)C=C1 D82960 [0,2,0,0,0,0|1,0,0]=3 119 B12R1.1703 COC(=O)C1=CN=C(F)C=C1N D96958 [0,2,0,0,0,0|2,0,0]=4 120 B12R1.1703 COC(=O)C1=NC=C(C)C=C1N D96703 [0,2,0,0,0,0|1,0,0]=3 121 B12R1.1703 COC(=O)C1=NC=C(C)N=C1Cl C76776 [0,2,0,0,0,0|2,0,0]=4 122 B12R1.1703 COC(=O)C1=NC=C(N)C=C1C P13246 [0,2,0,0,0,0|2,0,0]=4 123 B12R1.57 CC1=CC(NN)=C([N+](=O)[O-])C=C1 78578 [0,2,0,0,0,0|2,0,0]=4 124 B12R1.1000 CC1=CC(N)=CC(C)=C1C(=O)O 30817 [0,2,0,0,0,0|2,0,0]=4 125 B12R1.1000 CC1=CC(O)=C(C(=O)O)C(C)=N1 C74708 [0,2,0,0,0,0|2,0,0]=4 126 B12R1.1000 NC1=CC(Br)=CC(F)=C1C(=O)O 53929 [0,2,0,0,0,0|2,0,0]=4 127 B12R1.1000 O=C(O)C1=C(Cl)C=C(F)C=C1Cl 88028 [0,2,0,0,0,0|2,0,0]=4 128 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [1,0,0,1,0,0|1,0,1]=4 129 B12R2.606 NC1=CC2=C(N=C1)NC(=O)C2 C10496 [0,0,0,1,0,1|2,0,0]=4 130 B12R2.612 CC1=CC2=C(C=C1)C(=O)CO2 Y14103 [0,1,0,1,0,0|0,0,0]=2 131 B12R2.612 CC1=CC2=C(C=C1)[C@@H](N)CO2 Y11203 [0,1,0,1,0,0|1,0,1]=4 132 B12R2.612 CC1=CNC2=C1C=CC(O)=C2 P11527 [0,1,0,1,0,0|2,0,0]=4 133 B12R2.612 O=C1CCC2=C1C=CC(O)=N2 79948 [0,1,0,1,0,0|2,0,0]=4 134 B12R2.612 O=C1NCC2=C1C=CC(I)=C2 F17861 [0,1,0,1,0,0|1,0,0]=3 135 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [1,0,0,0,0,1|2,0,0]=4 136 B12R1.21 CC(=O)\C=C\C1=NC=C(C)C=C1 79382 [0,0,0,0,0,2|1,0,0]=3