0 B10R1.61 CC(C)C1=C(Br)C=NC=C1 AT12875 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [0,0,0,0,0,0|4,0,0]=4 2 B10R1.61 CN(C)C1=CC=CN=C1N W19197 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74085 [0,0,0,0,0,0|3,0,1]=4 4 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74087 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [0,0,0,0,0,0|2,0,1]=3 6 B10R1.61 O=C(O)C1=C(F)C=NC=N1 P13931 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.15 CSC1=C(N)N=CC=C1 D83379 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [1,0,0,0,0,0|1,0,0]=2 10 B9R1.15 NC1=CN=CN=C1C=O P14889 [1,0,0,0,0,0|2,0,0]=3 11 B11R1.53 C[C@H](N)C1=C(C#N)C=CC=C1 Y12202 [0,1,0,0,0,0|1,0,2]=4 12 B11R1.53 C[C@H](N)C1=C(C#N)C=CC=C1 Y14118 [0,1,0,0,0,0|1,0,2]=4 13 B11R1.87 CC(C)(C)C1=NC=CC=C1N W16124 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.156 CC1=CC=CC(Cl)=C1[C@H](C)N Y11567 [0,1,0,0,0,0|2,0,1]=4 15 B11R1.156 CC1=CN=CC(C)=C1C(=O)O 35388 [0,1,0,0,0,0|3,0,0]=4 16 B11R1.156 C[C@H](N)C1=C(Br)C=CC=C1F Y13258 [0,1,0,0,0,0|2,0,1]=4 17 B11R1.156 C[C@H](N)C1=C(Br)C=CC=C1F Y13280 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.156 O=C(O)C1=C(F)C=CN=C1F Y14730 [0,1,0,0,0,0|3,0,0]=4 19 B11R1.156 O=C(O)C1=C(F)C=CN=C1O C73448 [0,1,0,0,0,0|3,0,0]=4 20 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [0,1,0,0,0,0|1,0,0]=2 21 B11R1.159 CC(C)C1=CC=CC(F)=C1N W13839 [0,1,0,0,0,0|1,0,1]=3 22 B11R1.159 CC1=C(C(=O)O)C=CN=C1Br D72094 [0,1,0,0,0,0|3,0,0]=4 23 B11R1.159 C[C@H](N)C1=CC=CC(F)=C1F Y11583 [0,1,0,0,0,0|2,0,1]=4 24 B11R1.159 O=C(O)C1=C(O)C(F)=NC=C1 D94423 [0,1,0,0,0,0|3,0,0]=4 25 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,1,0,0,0,0|2,0,0]=3 26 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 27 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 28 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 29 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.167 CC(=O)C1=C(N)N=CC(Cl)=N1 D79879 [0,1,0,0,0,0|2,0,0]=3 31 B11R1.167 CC(=O)C1=CC(F)=CN=C1F AT10058 [0,1,0,0,0,0|2,0,0]=3 32 B11R1.167 CC(C)C1=C(N)C=CC(F)=C1 W13840 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.167 CC1=C([C@H](C)N)C=C(F)C=C1 Y11917 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.167 CC1=C([C@H](C)N)C=C(F)C=C1 Y11918 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [0,1,0,0,0,0|3,0,0]=4 36 B11R1.167 C[C@H](N)C1=C(N)C=CC(F)=C1 Y12486 [0,1,0,0,0,0|1,0,1]=3 37 B11R1.167 C[C@H](N)C1=C(N)C=CC(F)=C1 Y12487 [0,1,0,0,0,0|1,0,1]=3 38 B11R1.167 C[C@H](N)C1=C(N)C=CC(F)=C1 Y12997 [0,1,0,0,0,0|1,0,1]=3 39 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 52372 [0,1,0,0,0,0|2,0,1]=4 40 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 Y13678 [0,1,0,0,0,0|2,0,1]=4 41 B11R1.167 NC1=C(B(O)O)C=C(F)C=C1 D72142 [0,1,0,0,0,0|2,0,1]=4 42 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [0,1,0,0,0,0|1,0,0]=2 43 B11R1.222 COC(=O)C1=C(C)C=NN=C1 38774 [0,1,0,0,0,0|3,0,0]=4 44 B11R2.1 C[C@H]1CCC2=C1C=CC=C2 A12834 [0,0,0,1,0,0|2,0,1]=4 45 B11R2.1 ClC1=NNC2=CC=CN=C21 24272 [0,0,0,1,0,0|3,0,0]=4 46 B11R2.1 NC1=CNC2=C1C=NC=C2 AC3430 [0,0,0,1,0,0|2,0,1]=4 47 B11R2.1 N[C@H]1COC2=C1C=CC=C2 I11132 [0,0,0,1,0,0|2,0,1]=4 48 B11R2.1 N[C@H]1COC2=C1C=CC=C2 N10468 [0,0,0,1,0,0|2,0,1]=4 49 B11R2.1 O=C1CCC2=C1C=NC=C2 D86734 [0,0,0,1,0,0|2,0,0]=3 50 B11R2.1 O[C@H]1CCC2=C1C=CC=C2 D72211 [0,0,0,1,0,0|1,0,2]=4 51 B9R1.41 CC(=O)C1=C(C)N=CO1 Y13954 [0,0,0,0,1,0|3,0,0]=4 52 B9R1.41 CC(=O)C1=CSC=C1Cl 82933 [0,0,0,0,1,0|2,0,0]=3 53 B11R1.86 C[C@H](N)CC1=C(F)C=CC=C1 D96033 [0,0,0,0,0,1|2,0,1]=4 54 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,0,0,0,0,1|2,0,0]=3 55 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,0,0,0,0,1|3,0,0]=4 56 B8R1.5 CC1=CN=NC=C1N P18597 [2,0,0,0,0,0|2,0,0]=4 57 B8R1.5 NC1=CC=NNC1=O 36341 [2,0,0,0,0,0|2,0,0]=4 58 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [1,1,0,0,0,0|2,0,0]=4 59 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [1,1,0,0,0,0|1,0,0]=3 62 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [1,1,0,0,0,0|1,0,1]=4 64 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.2 CC1=C(C=O)C=CN=C1Cl C76531 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.2 CCC1=NC=CC(C)=C1N 60037 [1,1,0,0,0,0|1,0,1]=4 67 B10R1.2 CN1C(=O)C=CC=C1C=O AT19298 [1,1,0,0,0,0|2,0,0]=4 68 B10R1.2 CNC1=C(N)C(C)=CC=C1 C76359 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.2 COC1=CN=CC(Br)=C1N D84818 [1,1,0,0,0,0|2,0,0]=4 70 B10R1.2 NC1=CC=CC(CO)=C1N C74417 [1,1,0,0,0,0|0,0,2]=4 71 B10R1.20 O=CC1=C(CBr)C=CC=C1 AB10132 [1,1,0,0,0,0|1,0,0]=3 72 B10R1.25 CC1=CC(F)=C(C=O)N=C1 AT25473 [1,1,0,0,0,0|2,0,0]=4 73 B10R1.25 CC1=NC(N)=C(C=O)C=C1 78725 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.25 O=CC1=C(Br)C=C(Cl)N=C1 CL0318 [1,1,0,0,0,0|2,0,0]=4 75 B10R1.25 O=CC1=C(Cl)C=C(F)N=C1 CL0320 [1,1,0,0,0,0|2,0,0]=4 76 B10R1.25 O=CC1=CN=C(Cl)C=C1F AC8394 [1,1,0,0,0,0|2,0,0]=4 77 B10R1.30 COC1=CC(F)=CN=C1N D70750 [1,1,0,0,0,0|2,0,0]=4 78 B10R1.30 O=CC1=CC(F)=CN=C1O AT21536 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.245 CC1=CC=CC(Br)=C1C=O W19253 [1,1,0,0,0,0|1,0,0]=3 80 B10R1.245 COC1=C(F)C=CN=C1N D82404 [1,1,0,0,0,0|2,0,0]=4 81 B10R1.245 COC1=C(N)C=CN=C1C AC4530 [1,1,0,0,0,0|2,0,0]=4 82 B10R1.245 N#CC1=C(O)C=CC=C1N AT15778 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.194 CC1=C(N)C(C(=O)O)=CS1 C76086 [0,1,0,0,1,0|2,0,0]=4 84 B12R1.124 N[C@@H](C(=O)O)C1=C(O)C=CC=C1 Y11226 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.224 CC1=CC=CC(CC(=O)O)=C1N 78656 [0,1,0,0,0,1|1,0,0]=3 86 B12R1.46 COC1=NC=C(Br)C=C1C(C)=O O10301 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.46 NCC1=C([N+](=O)[O-])C=C(Br)C=C1 Y13955 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.46 NNC1=C(C(=O)O)C=C(F)C=C1 D96915 [0,2,0,0,0,0|1,0,0]=3 89 B12R1.57 CC1=CC(NN)=C([N+](=O)[O-])C=C1 78578 [0,2,0,0,0,0|2,0,0]=4 90 B12R1.57 NCC1=C([N+](=O)[O-])C=CC(Br)=C1 Y14152 [0,2,0,0,0,0|2,0,0]=4 91 B12R1.76 C#CC1=C(S(C)(=O)=O)C=CC=C1 79229 [0,2,0,0,0,0|2,0,0]=4 92 B12R1.77 CCC1=C(C(=O)OC)C=CC=N1 D83965 [0,2,0,0,0,0|2,0,0]=4 93 B12R1.77 COC(=O)C1=C(CBr)C=NC=C1 90032 [0,2,0,0,0,0|2,0,0]=4 94 B12R1.77 COC(=O)C1=NC=CC=C1C=O CS1479 [0,2,0,0,0,0|2,0,0]=4 95 B12R1.77 COC(=O)C1=NC=CC=C1CN P19801 [0,2,0,0,0,0|1,0,0]=3 96 B12R1.126 NC1=C(S(N)(=O)=O)C=CC(Cl)=C1 D77080 [0,2,0,0,0,0|2,0,0]=4 97 B12R1.894 NC1=CC=C(F)C(Cl)=C1C(=O)O F17501 [0,2,0,0,0,0|1,0,0]=3 98 B12R1.1000 CC1=CC(N)=CC(C)=C1C(=O)O 30817 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.1000 NC1=CC(Br)=CC(F)=C1C(=O)O 53929 [0,2,0,0,0,0|1,0,0]=3 100 B12R1.1000 NC1=CC(Cl)=CC(F)=C1[N+](=O)[O-] 97457 [0,2,0,0,0,0|2,0,0]=4 101 B12R1.1000 O=C(O)C1=C(Cl)C=C(F)C=C1Cl 88028 [0,2,0,0,0,0|2,0,0]=4 102 B12R1.24 CCC(=O)C1=CC=CC(F)=C1I 79283 [0,2,0,0,0,0|1,0,0]=3 103 B12R1.24 COC(=O)C1=C(Cl)C(N)=CC=N1 77093 [0,2,0,0,0,0|2,0,0]=4 104 B12R1.24 COC(=O)C1=C(N)C(Br)=NC=C1 F30315 [0,2,0,0,0,0|1,0,0]=3 105 B12R1.24 COC(=O)C1=C(O)C(Cl)=NC=C1 O11870 [0,2,0,0,0,0|2,0,0]=4 106 B12R1.24 COC(=O)C1=CC=CC(I)=C1O AT10729 [0,2,0,0,0,0|1,0,0]=3 107 B12R1.24 O=C(CCl)C1=C(F)C(F)=CC=C1 D96329 [0,2,0,0,0,0|1,0,0]=3 108 B12R1.440 COC1=C(N)C(C(=O)O)=NC=C1 D76882 [0,2,0,0,0,0|2,0,0]=4 109 B12R1.511 NC1=C(N)C(C(=O)O)=CC(Br)=C1 27923 [0,2,0,0,0,0|1,0,0]=3 110 B12R1.511 NC1=CC(F)=C(F)C(C(=O)O)=C1 D70727 [0,2,0,0,0,0|2,0,0]=4 111 B12R1.893 CC(=O)C1=C(N)C(C)=C(O)C=C1 C11739 [0,2,0,0,0,0|0,0,0]=2 112 B12R1.893 CC1=C(C(=O)O)C=CC(O)=C1O CK2249 [0,2,0,0,0,0|2,0,0]=4 113 B12R1.893 CC1=C(N)C=CC(C(=O)O)=C1F W19342 [0,2,0,0,0,0|2,0,0]=4 114 B12R1.893 NC1=C(C(=O)O)C=CC(Br)=C1Cl 96226 [0,2,0,0,0,0|1,0,0]=3 115 B12R1.232 CC1=CC(F)=C(N)C=C1C(=O)O AT14691 [0,2,0,0,0,0|2,0,0]=4 116 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,2,0,0,0,0|1,0,0]=3 117 B12R1.452 C#CC1=CC(Cl)=C(C(=O)O)C=C1 C74066 [0,2,0,0,0,0|2,0,0]=4 118 B12R1.452 C#CC1=CC(F)=C(C(=O)O)C=C1 C76347 [0,2,0,0,0,0|2,0,0]=4 119 B12R1.452 CC1=C(C(=O)O)C=CC(C=O)=C1 79034 [0,2,0,0,0,0|2,0,0]=4 120 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,2,0,0,0,0|2,0,0]=4 121 B12R1.1703 COC(=O)C1=C(Br)C=C(C)C=N1 D79779 [0,2,0,0,0,0|2,0,0]=4 122 B12R1.1703 COC(=O)C1=C(Br)C=C(C)N=C1 AT25160 [0,2,0,0,0,0|2,0,0]=4 123 B12R1.1703 COC(=O)C1=C(Cl)C=C(O)C=N1 BL010140 [0,2,0,0,0,0|2,0,0]=4 124 B12R1.1703 COC(=O)C1=C(F)C=C(N)C=N1 79101 [0,2,0,0,0,0|2,0,0]=4 125 B12R1.1703 COC(=O)C1=C(N)N=C(C)C=C1 D82960 [0,2,0,0,0,0|1,0,0]=3 126 B12R1.1703 COC(=O)C1=CN=C(F)C=C1N D96958 [0,2,0,0,0,0|1,0,0]=3 127 B12R1.1703 COC(=O)C1=NC=C(C)C=C1N D96703 [0,2,0,0,0,0|1,0,0]=3 128 B12R1.1703 COC(=O)C1=NC=C(N)C=C1C P13246 [0,2,0,0,0,0|2,0,0]=4 129 B12R1.354 CC[C@H](N)C1=C(N)C=CC(F)=C1 Y12488 [0,2,0,0,0,0|1,0,1]=4 130 B12R1.354 CC[C@H](N)C1=C(N)C=CC(F)=C1 Y12489 [0,2,0,0,0,0|1,0,1]=4 131 B12R1.354 CC[C@H](N)C1=C(N)C=CC(F)=C1 Y12998 [0,2,0,0,0,0|1,0,1]=4 132 B12R1.354 COC(=O)C1=C(F)C=NC(N)=C1 90088 [0,2,0,0,0,0|2,0,0]=4 133 B12R1.354 NC1=C([C@@H](N)CO)C=C(F)C=C1 Y14074 [0,2,0,0,0,0|1,0,1]=4 134 B12R1.354 NC1=C([C@@H](N)CO)C=C(F)C=C1 Y14075 [0,2,0,0,0,0|1,0,1]=4 135 B12R1.354 NC1=C([C@@H](N)CO)C=C(F)C=C1 Y14292 [0,2,0,0,0,0|1,0,1]=4 136 B12R1.453 CCC1=CC(C(=O)O)=C(Br)C=C1 78892 [0,2,0,0,0,0|2,0,0]=4 137 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [1,0,0,1,0,0|1,0,1]=4 138 B12R2.24 O=C1CCC2=C(C=CC=N2)N1 66147 [0,0,0,1,0,1|2,0,0]=4 139 B12R2.202 NC1=CC=CC2=C1N=C(Br)S2 C72477 [0,0,0,1,0,1|1,1,0]=4 140 B12R2.202 O=C1CC2=C(C=CC=C2O)N1 C14609 [0,0,0,1,0,1|2,0,0]=4 141 B12R2.1081 O=C1C=CNC2=C1C=CN=C2 64673 [0,1,0,1,0,0|1,0,1]=4 142 B12R2.1081 O=C1CCNC2=C1C=CC=N2 W12418 [0,1,0,1,0,0|1,0,0]=3 143 B12R2.1081 O=C1CCOC2=C1C=NC=C2 F53452 [0,1,0,1,0,0|2,0,0]=4 144 B12R2.1081 O=C1COCC2=C1C=CC=N2 A10613 [0,1,0,1,0,0|2,0,0]=4 145 B12R2.2028 C[C@@H]1NC(=O)C2=C1C=CC=C2 D72990 [0,1,0,1,0,0|2,0,0]=4 146 B12R2.2403 CC1(C)NCC2=C1C=CC=C2 37675 [0,1,0,1,0,0|1,0,1]=4 147 B12R2.203 CC1=CNC2=CN=CC(Br)=C12 P20052 [0,1,0,1,0,0|2,0,0]=4 148 B12R2.81 CC1=CC=CC(C2CC2)=C1N 60035 [0,1,0,1,0,0|1,0,1]=4 149 B12R2.196 O=C1CCC2=C(Br)C=NC=C12 84234 [0,1,0,1,0,0|2,0,0]=4 150 B12R2.612 CC1=CC2=C(C=C1)C(=O)CO2 Y14103 [0,1,0,1,0,0|1,0,0]=3 151 B12R2.612 CC1=CNC2=C1C=CC(O)=C2 P11527 [0,1,0,1,0,0|1,0,0]=3 152 B12R2.612 O=C1CCC2=C1C=CC(O)=N2 79948 [0,1,0,1,0,0|2,0,0]=4 153 B12R2.612 O=C1NCC2=C1C=CC(I)=C2 F17861 [0,1,0,1,0,0|2,0,0]=4 154 B12R2.132 CC1=NNC2=C1N=C(Br)C=C2 F51957 [0,1,0,1,0,0|2,0,0]=4 155 B12R2.132 O=C1CCC2=NC=C(Br)C=C12 W18637 [0,1,0,1,0,0|2,0,0]=4 156 B12R2.132 O=C1CCC2=NC=C(F)C=C12 P19250 [0,1,0,1,0,0|2,0,0]=4 157 B12R2.132 O=C1COC2=C1C=C(F)C=C2 Y13790 [0,1,0,1,0,0|1,0,0]=3 158 B12R2.132 OC1=CC2=C(C=C1)NN=C2Br 83344 [0,1,0,1,0,0|2,0,0]=4