0 B8R1.8 C=CCN1C=CN=C1 27535 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.8 CCCC1=NC=CN1 27740 [0,0,0,0,0,0|4,0,0]=4 2 B8R1.8 CCCN1C=CN=C1 27748 [0,0,0,0,0,0|3,0,0]=3 3 B8R1.8 CNCC1=CC=CS1 17366 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.8 CNCC1=CSC=N1 19450 [0,0,0,0,0,0|3,0,0]=3 5 B8R1.8 CNCC1=NOC=C1 19427 [0,0,0,0,0,0|3,1,0]=4 6 B8R1.8 NCCC1=CNC=N1 00178 [0,0,0,0,0,0|2,0,0]=2 7 B8R1.8 NCCC1=CNC=N1 21888 [0,0,0,0,0,0|2,0,0]=2 8 B8R1.8 NCCC1=CNC=N1 32474 [0,0,0,0,0,0|2,0,0]=2 9 B8R1.8 NCCC1=CON=C1 18732 [0,0,0,0,0,0|1,1,0]=2 10 B8R1.8 NCCC1=CSC=C1 26286 [0,0,0,0,0,0|0,0,0]=0 11 B8R1.8 NCCC1=NC=CS1 18801 [0,0,0,0,0,0|3,0,0]=3 12 B8R1.8 NCCN1C=CN=C1 23546 [0,0,0,0,0,0|2,0,0]=2 13 B8R1.8 NCCN1C=CN=C1 23717 [0,0,0,0,0,0|2,0,0]=2 14 B8R1.8 NCCN1C=NC=N1 17181 [0,0,0,0,0,0|3,0,0]=3 15 B8R1.8 OCCC1=CNN=C1 17325 [0,0,0,0,0,0|3,0,0]=3 16 B7R1.1 CCC1=NC=CN1 26929 [1,0,0,0,0,0|3,0,0]=4 17 B7R1.1 CCN1C=CN=C1 30433 [1,0,0,0,0,0|2,0,0]=3 18 B7R1.1 CNC1=CC=CS1 29398 [1,0,0,0,0,0|3,0,0]=4 19 B7R1.1 CNC1=NOC=C1 18181 [1,0,0,0,0,0|2,1,0]=4 20 B7R1.1 CSC1=CNC=N1 24296 [1,0,0,0,0,0|3,0,0]=4 21 B7R1.1 ClCC1=CSC=N1 28601 [1,0,0,0,0,0|2,0,0]=3 22 B7R1.1 N#CC1=CSC=C1 28089 [1,0,0,0,0,0|0,0,2]=3 23 B7R1.1 NCC1=CC=NN1 17985 [1,0,0,0,0,0|2,0,0]=3 24 B7R1.1 NCC1=CC=NO1 18182 [1,0,0,0,0,0|2,0,0]=3 25 B7R1.1 NCC1=CN=CO1 20845 [1,0,0,0,0,0|2,0,0]=3 26 B7R1.1 NCC1=CN=CS1 19378 [1,0,0,0,0,0|2,0,0]=3 27 B7R1.1 NCC1=CNN=N1 19305 [1,0,0,0,0,0|3,0,0]=4 28 B7R1.1 NCC1=COC=N1 20843 [1,0,0,0,0,0|1,1,0]=3 29 B7R1.1 NCC1=COC=N1 20844 [1,0,0,0,0,0|1,1,0]=3 30 B7R1.1 NCC1=CON=C1 19372 [1,0,0,0,0,0|1,1,0]=3 31 B7R1.1 NCC1=CSC=N1 19377 [1,0,0,0,0,0|1,0,0]=2 32 B7R1.1 NCC1=NC=CN1 17521 [1,0,0,0,0,0|3,0,0]=4 33 B7R1.1 NCC1=NC=CN1 18174 [1,0,0,0,0,0|3,0,0]=4 34 B7R1.1 NCC1=NC=CS1 19376 [1,0,0,0,0,0|3,0,0]=4 35 B7R1.1 NCC1=NC=NN1 18727 [1,0,0,0,0,0|3,0,0]=4 36 B7R1.1 O=CC1=CSC=N1 17392 [1,0,0,0,0,0|2,0,1]=4 37 B7R1.1 OCC1=CC=CS1 14033 [1,0,0,0,0,0|3,0,0]=4 38 B7R1.1 OCC1=CC=NO1 17531 [1,0,0,0,0,0|3,0,0]=4 39 B7R1.1 OCC1=CN=CS1 28873 [1,0,0,0,0,0|3,0,0]=4 40 B7R1.1 OCC1=COC=C1 26943 [1,0,0,0,0,0|1,1,0]=3 41 B7R1.1 OCC1=CSC=N1 28872 [1,0,0,0,0,0|2,0,0]=3 42 B7R1.1 SCC1=CC=CO1 31196 [1,0,0,0,0,0|3,0,0]=4 43 B9R1.7 CNCC1=CSC(C)=N1 18205 [0,1,0,0,0,0|3,0,0]=4 44 B9R1.11 NNC(=O)C1=CSC=N1 20878 [0,1,0,0,0,0|2,0,1]=4 45 B9R1.12 CCCCN1C=CN=C1 27621 [0,1,0,0,0,0|3,0,0]=4 46 B9R1.12 CNCCC1=CC=CS1 20794 [0,1,0,0,0,0|2,0,0]=3 47 B9R1.13 CC(N)CN1C=CN=C1 23766 [0,1,0,0,0,0|2,0,0]=3 48 B9R1.33 CC1=C(CCN)SC=N1 26241 [0,1,0,0,0,0|2,0,0]=3 49 B9R1.33 CC1=C(CCO)SC=N1 26938 [0,1,0,0,0,0|3,0,0]=4 50 B9R1.33 CC1=NC=CN1CCO 30382 [0,1,0,0,0,0|3,0,0]=4 51 B9R1.8 CCCC1=CC=CC=C1 27219 [0,0,0,0,0,1|2,0,0]=3 52 B9R1.8 CCCC1=CC=CC=C1 29530 [0,0,0,0,0,1|2,0,0]=3 53 B9R1.8 CCOC1=CC=CC=C1 30856 [0,0,0,0,0,1|3,0,0]=4 54 B9R1.8 CCOC1=NC=CC=C1 27481 [0,0,0,0,0,1|3,0,0]=4 55 B9R1.8 CNCC1=CC=CC=C1 23236 [0,0,0,0,0,1|3,0,0]=4 56 B9R1.8 CNCC1=CC=CN=C1 23300 [0,0,0,0,0,1|3,0,0]=4 57 B9R1.8 CNCC1=CC=NC=C1 23632 [0,0,0,0,0,1|3,0,0]=4 58 B9R1.8 CNCC1=NC=CC=C1 23554 [0,0,0,0,0,1|3,0,0]=4 59 B9R1.8 CNCC1=NC=CN=C1 17803 [0,0,0,0,0,1|3,0,0]=4 60 B9R1.8 COCC1=CC=CN=C1 29457 [0,0,0,0,0,1|3,0,0]=4 61 B9R1.8 COCC1=CC=NC=C1 29392 [0,0,0,0,0,1|3,0,0]=4 62 B9R1.8 COCC1=NC=CC=C1 27516 [0,0,0,0,0,1|3,0,0]=4 63 B9R1.8 NCCC1=CC=CC=C1 21747 [0,0,0,0,0,1|1,0,0]=2 64 B9R1.8 NCCC1=NC=CN=C1 17453 [0,0,0,0,0,1|1,0,0]=2 65 B9R1.8 NCCC1=NC=CN=C1 23818 [0,0,0,0,0,1|1,0,0]=2 66 B9R1.8 NOCC1=CC=CC=C1 02279 [0,0,0,0,0,1|2,0,0]=3 67 B9R1.8 OCCC1=CC=CC=C1 01623 [0,0,0,0,0,1|2,0,0]=3 68 B9R1.8 ONCC1=CC=CC=C1 31261 [0,0,0,0,0,1|3,0,0]=4 69 B6R1.2 BrC1=COC=C1 26940 [2,0,0,0,0,0|1,1,0]=4 70 B6R1.2 BrC1=CSC=N1 17481 [2,0,0,0,0,0|2,0,0]=4 71 B6R1.2 BrC1=CSN=C1 17479 [2,0,0,0,0,0|2,0,0]=4 72 B6R1.2 CC1=CSC=N1 26939 [2,0,0,0,0,0|1,0,0]=3 73 B6R1.2 CN1C=CN=C1 00526 [2,0,0,0,0,0|2,0,0]=4 74 B6R1.2 NC1=CC=CS1 28483 [2,0,0,0,0,0|2,0,0]=4 75 B6R1.2 NC1=CNN=C1 28540 [2,0,0,0,0,0|2,0,0]=4 76 B6R1.2 NC1=NNC=C1 24487 [2,0,0,0,0,0|2,0,0]=4 77 B8R1.1 CC1=NC(CN)=CS1 17362 [1,1,0,0,0,0|1,0,0]=3 78 B8R1.1 CC1=NOC(CN)=C1 19321 [1,1,0,0,0,0|2,0,0]=4 79 B8R1.1 CCC1=NNC(N)=C1 17738 [1,1,0,0,0,0|2,0,0]=4 80 B8R1.1 CCN1C=C[N+](C)=C1 31319 [1,1,0,0,0,0|2,0,0]=4 81 B8R1.1 CCN1C=C[N+](C)=C1 31410 [1,1,0,0,0,0|2,0,0]=4 82 B8R1.1 CCN1C=C[N+](C)=C1 31411 [1,1,0,0,0,0|2,0,0]=4 83 B8R1.1 CN1C=C(CN)C=N1 17300 [1,1,0,0,0,0|2,0,0]=4 84 B8R1.1 NC1=NC(CCl)=CS1 18990 [1,1,0,0,0,0|2,0,0]=4 85 B8R1.1 NCC1=CC(=O)NO1 09524 [1,1,0,0,0,0|2,0,0]=4 86 B8R1.1 OCC1=CSC(Br)=N1 24018 [1,1,0,0,0,0|2,0,0]=4 87 B8R1.7 CC(=O)C1=CSC=C1 26949 [1,1,0,0,0,0|0,0,1]=3 88 B8R1.7 CC(C)N1C=CN=C1 28263 [1,1,0,0,0,0|2,0,0]=4 89 B8R1.7 CC(N)C1=CC=NO1 18519 [1,1,0,0,0,0|2,0,0]=4 90 B8R1.7 CC(N)C1=COC=C1 18499 [1,1,0,0,0,0|0,1,0]=3 91 B8R1.7 CC(N)C1=CSC=N1 18534 [1,1,0,0,0,0|1,0,0]=3 92 B8R1.7 NC(=O)C1=CSC=N1 20877 [1,1,0,0,0,0|1,0,1]=4 93 B8R1.7 NC(=S)C1=CSC=N1 20876 [1,1,0,0,0,0|1,0,1]=4 94 B8R1.7 O=C(O)C1=CSC=C1 16738 [1,1,0,0,0,0|1,0,1]=4 95 B8R1.7 O=C(O)C1=CSC=C1 26948 [1,1,0,0,0,0|1,0,1]=4 96 B8R1.7 OB(O)C1=CSC=C1 28088 [1,1,0,0,0,0|2,0,0]=4 97 B8R1.11 CCN1C=CN=C1Cl 24053 [1,1,0,0,0,0|2,0,0]=4 98 B8R1.11 N#CC1=C(N)SC=C1 25969 [1,1,0,0,0,0|0,0,2]=4 99 B10R1.1 CCCC1=CC=C(Br)C=C1 27327 [0,1,0,0,0,1|2,0,0]=4 100 B10R1.1 NCCC1=CC=C(Br)C=C1 18380 [0,1,0,0,0,1|1,0,0]=3 101 B10R1.1 NCCC1=CC=C(N)C=C1 17000 [0,1,0,0,0,1|1,0,0]=3 102 B10R1.1 NCCC1=CC=C(O)C=C1 00831 [0,1,0,0,0,1|1,0,0]=3 103 B10R1.1 NCCC1=CC=C(O)C=C1 21913 [0,1,0,0,0,1|1,0,0]=3 104 B10R1.1 OCCC1=CC=C(Cl)C=C1 26850 [0,1,0,0,0,1|2,0,0]=4 105 B10R1.4 NCCC1=C(N)C=CC=C1 17930 [0,1,0,0,0,1|1,0,0]=3 106 B10R1.4 NOCC1=CC=CC=C1Cl 28477 [0,1,0,0,0,1|2,0,0]=4 107 B10R1.4 NOCC1=CC=CC=C1F 29333 [0,1,0,0,0,1|2,0,0]=4 108 B10R1.10 CCCC1=CC=CC(N)=N1 18146 [0,1,0,0,0,1|2,0,0]=4 109 B10R1.15 BrCC(Br)C1=CC=CC=C1 26738 [0,1,0,0,0,1|2,0,0]=4 110 B10R1.15 NCC(O)C1=CC=CC=C1 22012 [0,1,0,0,0,1|1,0,0]=3 111 B10R1.15 NCC(O)C1=CC=CN=C1 17144 [0,1,0,0,0,1|1,0,0]=3 112 B10R1.15 NCC(O)C1=CC=CN=C1 23828 [0,1,0,0,0,1|1,0,0]=3 113 B10R1.15 NCC(O)C1=NC=CC=C1 23837 [0,1,0,0,0,1|1,0,0]=3 114 B10R1.15 N[C@@H](CO)C1=CC=CC=C1 05373 [0,1,0,0,0,1|2,0,0]=4 115 B10R1.15 N[C@H](CO)C1=CC=CC=C1 05372 [0,1,0,0,0,1|2,0,0]=4 116 B10R1.15 OC[C@H](O)C1=CC=CC=C1 24591 [0,1,0,0,0,1|2,0,0]=4 117 B10R1.17 CCCCC1=CC=CC=C1 27221 [0,1,0,0,0,1|2,0,0]=4 118 B10R1.17 CNCCC1=CC=CC=C1 23237 [0,1,0,0,0,1|1,0,0]=3 119 B10R1.17 CNCCC1=CC=CN=C1 23587 [0,1,0,0,0,1|1,0,0]=3 120 B10R1.17 CNCCC1=CC=NC=C1 17201 [0,1,0,0,0,1|1,0,0]=3 121 B10R1.17 CNCCC1=NC=CC=C1 23232 [0,1,0,0,0,1|1,0,0]=3 122 B10R1.17 ClCOCC1=CC=CC=C1 00728 [0,1,0,0,0,1|2,0,0]=4 123 B10R1.18 CC(N)CC1=CC=CN=C1 17923 [0,1,0,0,0,1|1,0,0]=3 124 B10R1.18 CC(N)CC1=CC=NC=C1 17924 [0,1,0,0,0,1|1,0,0]=3 125 B10R1.18 CC(N)CC1=CN=CC=N1 17922 [0,1,0,0,0,1|1,0,0]=3 126 B10R1.18 CC(N)CC1=NC=CC=C1 17610 [0,1,0,0,0,1|1,0,0]=3 127 B10R1.23 N[C@@H](C(=O)O)C1=CSC=C1 16641 [0,2,0,0,0,0|1,0,1]=4 128 B10R1.23 N[C@H](C(=O)O)C1=CSC=C1 16647 [0,2,0,0,0,0|1,0,1]=4 129 B10R1.27 N[C@H](CO)CC1=CNC=N1 06285 [0,2,0,0,0,0|2,0,0]=4 130 B10R1.187 CN1N=CC(Br)=C1CCN 26257 [0,2,0,0,0,0|2,0,0]=4 131 B10R1.187 NCCN1C(=O)C=CC1=O 22987 [0,2,0,0,0,0|2,0,0]=4 132 B8R1.2 NCC1=CC=CC=C1 29916 [0,0,1,1,0,0|1,0,1]=4 133 B8R1.2 NCC1=CC=CN=C1 27056 [0,0,1,1,0,0|1,0,1]=4 134 B8R1.2 NCC1=CC=NC=C1 27066 [0,0,1,1,0,0|1,0,1]=4 135 B8R1.2 NCC1=CC=NC=C1 28201 [0,0,1,1,0,0|1,0,1]=4 136 B10R2.7 C1=CC2=C(CCC2)N=C1 26968 [0,0,0,1,0,1|2,0,0]=4 137 B10R2.7 C1=CC2=C(N=C1)NCC2 28977 [0,0,0,1,0,1|1,0,0]=3