0 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.61 O=C(O)C1=C(F)C=NC=N1 P13931 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [0,0,0,0,0,0|1,1,0]=2 4 B9R1.15 N#CC1=C(O)C=CN=C1 62397 [1,0,0,0,0,0|2,0,1]=4 5 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.15 NC1=CN=CN=C1C=O P14889 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.15 NCC1=C(O)C=NC=C1 C11102 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.156 CC1=CN=CC(C)=C1C(=O)O 35388 [0,1,0,0,0,0|2,0,0]=3 9 B11R1.156 O=C(O)C1=C(F)C=CN=C1F Y14730 [0,1,0,0,0,0|2,0,0]=3 10 B11R1.156 O=C(O)C1=C(F)C=CN=C1O C73448 [0,1,0,0,0,0|1,0,0]=2 11 B11R1.156 OB(O)C1=C(O)C=CC=C1O 24193 [0,1,0,0,0,0|1,0,1]=3 12 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [0,1,0,0,0,0|2,0,0]=3 13 B11R1.159 CC1=C(C(=O)O)C=CN=C1Br D72094 [0,1,0,0,0,0|2,0,0]=3 14 B11R1.159 CN1N=CC=C(C(=O)O)C1=O 63166 [0,1,0,0,0,0|2,0,1]=4 15 B11R1.159 O=C(O)C1=C(F)C(Cl)=NC=N1 D96548 [0,1,0,0,0,0|3,0,0]=4 16 B11R1.159 O=C(O)C1=C(O)C(F)=NC=C1 D94423 [0,1,0,0,0,0|1,0,0]=2 17 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,1,0,0,0,0|3,0,0]=4 18 B11R1.166 CC1=C(C(=O)O)C=NC(N)=N1 D79723 [0,1,0,0,0,0|3,0,0]=4 19 B11R1.166 CC1=CC(O)=C(B(O)O)C=C1 38167 [0,1,0,0,0,0|1,0,1]=3 20 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 21 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 22 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,1,0,0,0,0|2,0,0]=3 23 B11R1.166 OB(O)C1=C(Br)C=C(F)C=C1 D71630 [0,1,0,0,0,0|2,0,1]=4 24 B11R1.167 CC(=O)C1=CC(F)=CN=C1F AT10058 [0,1,0,0,0,0|3,0,0]=4 25 B11R1.167 CC1=C(C(=O)O)N=C(Cl)N=C1 P18151 [0,1,0,0,0,0|3,0,0]=4 26 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [0,1,0,0,0,0|1,0,1]=3 27 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 52372 [0,1,0,0,0,0|2,0,1]=4 28 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 Y13678 [0,1,0,0,0,0|2,0,1]=4 29 B11R1.167 NC1=C(B(O)O)C=C(F)C=C1 D72142 [0,1,0,0,0,0|2,0,1]=4 30 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [0,1,0,0,0,0|1,0,0]=2 31 B11R1.222 COC(=O)C1=C(C)C=NN=C1 38774 [0,1,0,0,0,0|3,0,0]=4 32 B11R2.1 N[C@H]1COC2=C1C=CC=C2 I11132 [0,0,0,1,0,0|2,0,1]=4 33 B11R2.1 N[C@H]1COC2=C1C=CC=C2 N10468 [0,0,0,1,0,0|2,0,1]=4 34 B11R2.1 O=C1CCC2=C1C=NC=C2 D86734 [0,0,0,1,0,0|3,0,0]=4 35 B11R2.1 O[C@H]1CCC2=C1C=CC=C2 D72211 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.41 CC(=O)C1=CSC=C1Cl 82933 [0,0,0,0,1,0|3,0,0]=4 37 B9R1.41 CC1=CON=C1C(=O)O C74055 [0,0,0,0,1,0|3,0,0]=4 38 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,0,0,0,0,1|2,0,0]=3 39 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,0,0,0,0,1|2,0,0]=3 40 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [1,1,0,0,0,0|1,0,1]=4 41 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [1,1,0,0,0,0|2,0,0]=4 42 B10R1.113 CC1=CC(C(=O)O)=CN=N1 P12606 [1,1,0,0,0,0|2,0,0]=4 43 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [1,1,0,0,0,0|2,0,0]=4 44 B10R1.113 O=C(O)C1=CC(Cl)=CN=N1 C71768 [1,1,0,0,0,0|2,0,0]=4 45 B10R1.2 CC1=C(C=O)C=CN=C1Cl C76531 [1,1,0,0,0,0|2,0,0]=4 46 B10R1.2 CN1C(=O)C=CC=C1C=O AT19298 [1,1,0,0,0,0|2,0,0]=4 47 B10R1.2 NC1=C(Cl)C(CO)=CC=C1 D96960 [1,1,0,0,0,0|1,0,1]=4 48 B10R1.2 NC1=CC=CC(CO)=C1N C74417 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.2 NCC1=CC=CC(O)=C1O D96331 [1,1,0,0,0,0|1,0,1]=4 50 B10R1.20 O=CC1=C(CBr)C=CC=C1 AB10132 [1,1,0,0,0,0|1,0,0]=3 51 B10R1.25 CC1=CC(F)=C(C=O)N=C1 AT25473 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.25 CC1=NC(N)=C(C=O)C=C1 78725 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.25 O=CC1=C(Br)C=C(Cl)N=C1 CL0318 [1,1,0,0,0,0|2,0,0]=4 54 B10R1.25 O=CC1=C(Cl)C=C(F)N=C1 CL0320 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.25 O=CC1=CN=C(Cl)C=C1F AC8394 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.30 NCC1=C(O)C=CC(O)=C1 Y13730 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.30 O=CC1=CC(F)=CN=C1O AT21536 [1,1,0,0,0,0|1,0,0]=3 58 B10R1.245 C=CC1=C(Cl)C=CN=C1O P18283 [1,1,0,0,0,0|2,0,0]=4 59 B10R1.245 CC1=CC=CC(Br)=C1C=O W19253 [1,1,0,0,0,0|1,0,0]=3 60 B10R1.245 N#CC1=C(O)C=CC=C1N AT15778 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.245 N#CC1=C(O)C=CC=C1O Y14713 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.194 CC1=C(N)C(C(=O)O)=CS1 C76086 [0,1,0,0,1,0|2,0,0]=4 63 B12R1.124 N[C@@H](C(=O)O)C1=C(O)C=CC=C1 Y11226 [0,1,0,0,0,1|0,0,0]=2 64 B12R1.224 CC1=CC=CC(CC(=O)O)=C1N 78656 [0,1,0,0,0,1|1,0,0]=3 65 B12R1.233 O=C(O)CC1=CN=C(Cl)C=C1Cl W18894 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.46 COC1=CN=C(Br)C=C1C(=O)O C72014 [0,2,0,0,0,0|1,0,0]=3 67 B12R1.46 COC1=NC=C(Br)C=C1C(C)=O O10301 [0,2,0,0,0,0|2,0,0]=4 68 B12R1.46 NNC1=C(C(=O)O)C=C(F)C=C1 D96915 [0,2,0,0,0,0|1,0,0]=3 69 B12R1.77 CCC1=C(C(=O)OC)C=CC=N1 D83965 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.77 COC(=O)C1=C(CBr)C=NC=C1 90032 [0,2,0,0,0,0|2,0,0]=4 71 B12R1.77 COC(=O)C1=NC=CC=C1C=O CS1479 [0,2,0,0,0,0|1,0,1]=4 72 B12R1.77 COC(=O)C1=NC=CC=C1CN P19801 [0,2,0,0,0,0|2,0,0]=4 73 B12R1.77 N[C@@H](CO)C1=C(CO)C=CC=C1 Y14078 [0,2,0,0,0,0|1,0,1]=4 74 B12R1.77 N[C@@H](CO)C1=C(CO)C=CC=C1 Y14079 [0,2,0,0,0,0|1,0,1]=4 75 B12R1.77 N[C@@H](CO)C1=C(CO)C=CC=C1 Y14304 [0,2,0,0,0,0|1,0,1]=4 76 B12R1.261 O=C(O)C1=C(C(F)F)C=CC=N1 79309 [0,2,0,0,0,0|2,0,0]=4 77 B12R1.261 O=C(O)C1=CC=CN=C1C(F)F 92834 [0,2,0,0,0,0|2,0,0]=4 78 B12R1.283 CCSC1=C(C(=O)O)N=CC=C1 W19344 [0,2,0,0,0,0|1,1,0]=4 79 B12R1.437 COC1=NC=CC(I)=C1C(=O)O 58423 [0,2,0,0,0,0|1,0,0]=3 80 B12R1.894 NC1=CC=C(F)C(Cl)=C1C(=O)O F17501 [0,2,0,0,0,0|1,0,0]=3 81 B12R1.1000 CC1=CC(N)=CC(C)=C1C(=O)O 30817 [0,2,0,0,0,0|1,0,0]=3 82 B12R1.1000 CC1=CC(O)=C(C(=O)O)C(C)=N1 C74708 [0,2,0,0,0,0|1,0,0]=3 83 B12R1.1000 NC1=CC(Br)=CC(F)=C1C(=O)O 53929 [0,2,0,0,0,0|1,0,0]=3 84 B12R1.1000 O=C(O)C1=C(Cl)C=C(F)C=C1Cl 88028 [0,2,0,0,0,0|1,0,0]=3 85 B12R1.24 CCC(=O)C1=CC=CC(F)=C1I 79283 [0,2,0,0,0,0|2,0,0]=4 86 B12R1.24 COC(=O)C1=C(Cl)C(N)=CC=N1 77093 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.24 COC(=O)C1=C(N)C(Br)=NC=C1 F30315 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.24 COC(=O)C1=C(O)C(Cl)=NC=C1 O11870 [0,2,0,0,0,0|1,0,0]=3 89 B12R1.24 COC(=O)C1=CC=CC(I)=C1O AT10729 [0,2,0,0,0,0|0,0,0]=2 90 B12R1.24 O=C(CCl)C1=C(F)C(F)=CC=C1 D96329 [0,2,0,0,0,0|2,0,0]=4 91 B12R1.440 COC1=C(F)C(C(=O)O)=CC=N1 W19150 [0,2,0,0,0,0|2,0,0]=4 92 B12R1.440 COC1=C(N)C(C(=O)O)=NC=C1 D76882 [0,2,0,0,0,0|2,0,0]=4 93 B12R1.440 COC1=CC=NC(C(=O)O)=C1Cl P20558 [0,2,0,0,0,0|2,0,0]=4 94 B12R1.511 NC1=C(N)C(C(=O)O)=CC(Br)=C1 27923 [0,2,0,0,0,0|1,0,0]=3 95 B12R1.511 NC1=CC(F)=C(F)C(C(=O)O)=C1 D70727 [0,2,0,0,0,0|1,0,0]=3 96 B12R1.893 CC(=O)C1=C(N)C(C)=C(O)C=C1 C11739 [0,2,0,0,0,0|2,0,0]=4 97 B12R1.893 CC1=C(C(=O)O)C=CC(O)=C1O CK2249 [0,2,0,0,0,0|1,0,0]=3 98 B12R1.893 CC1=C(N)C=CC(C(=O)O)=C1F W19342 [0,2,0,0,0,0|1,0,0]=3 99 B12R1.893 NC1=C(C(=O)O)C=CC(Br)=C1Cl 96226 [0,2,0,0,0,0|1,0,0]=3 100 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|1,0,0]=3 102 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,2,0,0,0,0|1,0,0]=3 103 B12R1.232 O=C(O)C1=C(Br)N=C(Br)C(Cl)=C1 C75592 [0,2,0,0,0,0|2,0,0]=4 104 B12R1.452 C#CC1=CC(Cl)=C(C(=O)O)C=C1 C74066 [0,2,0,0,0,0|1,0,0]=3 105 B12R1.452 C#CC1=CC(F)=C(C(=O)O)C=C1 C76347 [0,2,0,0,0,0|1,0,0]=3 106 B12R1.452 CC1=C(C(=O)O)C=CC(C=O)=C1 79034 [0,2,0,0,0,0|1,0,0]=3 107 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,2,0,0,0,0|1,0,0]=3 108 B12R1.1703 COC(=O)C1=C(Br)C=C(C)C=N1 D79779 [0,2,0,0,0,0|2,0,0]=4 109 B12R1.1703 COC(=O)C1=C(Br)C=C(C)N=C1 AT25160 [0,2,0,0,0,0|2,0,0]=4 110 B12R1.1703 COC(=O)C1=C(Cl)C=C(O)C=N1 BL010140 [0,2,0,0,0,0|2,0,0]=4 111 B12R1.1703 COC(=O)C1=C(F)C=C(N)C=N1 79101 [0,2,0,0,0,0|2,0,0]=4 112 B12R1.1703 COC(=O)C1=C(N)N=C(C)C=C1 D82960 [0,2,0,0,0,0|2,0,0]=4 113 B12R1.1703 COC(=O)C1=CN=C(F)C=C1N D96958 [0,2,0,0,0,0|2,0,0]=4 114 B12R1.1703 COC(=O)C1=NC=C(C)C=C1N D96703 [0,2,0,0,0,0|2,0,0]=4 115 B12R1.1703 COC(=O)C1=NC=C(N)C=C1C P13246 [0,2,0,0,0,0|2,0,0]=4 116 B12R1.1703 N[C@@H](CO)C1=C(O)C=C(F)C=C1 Y11177 [0,2,0,0,0,0|1,0,1]=4 117 B12R1.354 COC(=O)C1=C(F)C=NC(N)=C1 90088 [0,2,0,0,0,0|2,0,0]=4 118 B12R1.354 N[C@@H](CO)C1=C(O)C=CC(F)=C1 Y13827 [0,2,0,0,0,0|1,0,1]=4 119 B12R1.354 N[C@@H](CO)C1=C(O)C=CC(F)=C1 Y13828 [0,2,0,0,0,0|1,0,1]=4 120 B12R1.354 N[C@@H](CO)C1=C(O)C=CC(F)=C1 Y14300 [0,2,0,0,0,0|1,0,1]=4 121 B12R1.453 CCC1=CC(C(=O)O)=C(Br)C=C1 78892 [0,2,0,0,0,0|1,0,0]=3 122 B12R1.453 COC1=CC(C(=O)O)=C(C)N=C1 P19231 [0,2,0,0,0,0|2,0,0]=4 123 B12R2.202 O=C1CC2=C(C=CC=C2O)N1 C14609 [0,0,0,1,0,1|1,0,0]=3 124 B12R2.202 O=C1CC2=C(N=CC=C2O)N1 D96675 [0,0,0,1,0,1|2,0,0]=4 125 B12R2.1081 O=C1CCOC2=C1C=NC=C2 F53452 [0,1,0,1,0,0|2,0,0]=4 126 B12R2.1081 O=C1COCC2=C1C=CC=N2 A10613 [0,1,0,1,0,0|2,0,0]=4 127 B12R2.2028 C[C@@H]1NC(=O)C2=C1C=CC=C2 D72990 [0,1,0,1,0,0|2,0,0]=4 128 B12R2.612 CC1=CC2=C(C=C1)C(=O)CO2 Y14103 [0,1,0,1,0,0|1,0,0]=3 129 B12R2.612 O=C1NCC2=C1C=CC(I)=C2 F17861 [0,1,0,1,0,0|2,0,0]=4 130 B12R2.132 O=C1COC2=C1C=C(F)C=C2 Y13790 [0,1,0,1,0,0|1,0,0]=3 131 B12R1.125 CC1=C(CCC(=O)O)C=CN=C1 72786 [0,0,0,0,0,2|2,0,0]=4 132 B12R1.125 O=C(O)CCC1=C(Br)C=CC=N1 F30873 [0,0,0,0,0,2|2,0,0]=4