0 B8R1.8 CCCC1=NC=CN1 27740 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.8 CCCN1C=CN=C1 27748 [0,0,0,0,0,0|4,0,0]=4 2 B8R1.8 CNCC1=CC=CS1 17366 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.8 CNCC1=CSC=N1 19450 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.8 CNCC1=NC=CS1 19449 [0,0,0,0,0,0|3,0,0]=3 5 B8R1.8 CNCC1=NOC=C1 19427 [0,0,0,0,0,0|4,0,0]=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|3,0,0]=3 10 B8R1.8 NCCC1=CSC=C1 26286 [0,0,0,0,0,0|2,0,0]=2 11 B8R1.8 NCCC1=NC=CS1 18801 [0,0,0,0,0,0|1,0,0]=1 12 B8R1.8 NCCN1C=CN=C1 23546 [0,0,0,0,0,0|3,0,0]=3 13 B8R1.8 NCCN1C=CN=C1 23717 [0,0,0,0,0,0|3,0,0]=3 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|4,0,0]=4 16 B7R1.1 CCC1=NC=CN1 26929 [1,0,0,0,0,0|2,0,0]=3 17 B7R1.1 CCN1C=CN=C1 30433 [1,0,0,0,0,0|3,0,0]=4 18 B7R1.1 CNC1=CC=CS1 29398 [1,0,0,0,0,0|1,0,0]=2 19 B7R1.1 CNC1=NOC=C1 18181 [1,0,0,0,0,0|3,0,0]=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|3,0,0]=4 22 B7R1.1 ClCC1=NC=CO1 18709 [1,0,0,0,0,0|2,1,0]=4 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|1,1,0]=3 25 B7R1.1 NCC1=CN=CO1 20845 [1,0,0,0,0,0|1,1,0]=3 26 B7R1.1 NCC1=CN=CS1 19378 [1,0,0,0,0,0|1,0,0]=2 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|2,0,0]=3 29 B7R1.1 NCC1=COC=N1 20844 [1,0,0,0,0,0|2,0,0]=3 30 B7R1.1 NCC1=CON=C1 19372 [1,0,0,0,0,0|3,0,0]=4 31 B7R1.1 NCC1=CSC=N1 19377 [1,0,0,0,0,0|2,0,0]=3 32 B7R1.1 NCC1=NC=CN1 17521 [1,0,0,0,0,0|2,0,0]=3 33 B7R1.1 NCC1=NC=CN1 18174 [1,0,0,0,0,0|2,0,0]=3 34 B7R1.1 NCC1=NC=CS1 19376 [1,0,0,0,0,0|1,0,0]=2 35 B7R1.1 NCC1=NC=NN1 18727 [1,0,0,0,0,0|3,0,0]=4 36 B7R1.1 O=CC1=CC=CO1 32011 [1,0,0,0,0,0|1,1,1]=4 37 B7R1.1 O=CC1=CC=CS1 26946 [1,0,0,0,0,0|1,0,1]=3 38 B7R1.1 O=CC1=CN=CS1 24726 [1,0,0,0,0,0|2,0,1]=4 39 B7R1.1 O=CC1=NC=CS1 24611 [1,0,0,0,0,0|2,0,1]=4 40 B7R1.1 OCC1=CC=CS1 14033 [1,0,0,0,0,0|1,0,0]=2 41 B7R1.1 OCC1=CC=NO1 17531 [1,0,0,0,0,0|2,1,0]=4 42 B7R1.1 OCC1=CN=CS1 28873 [1,0,0,0,0,0|2,0,0]=3 43 B7R1.1 OCC1=COC=C1 26943 [1,0,0,0,0,0|3,0,0]=4 44 B7R1.1 OCC1=CSC=N1 28872 [1,0,0,0,0,0|3,0,0]=4 45 B7R1.1 OCC1=NC=CS1 24020 [1,0,0,0,0,0|2,0,0]=3 46 B7R1.1 SCC1=CC=CO1 31196 [1,0,0,0,0,0|1,1,0]=3 47 B9R1.11 NNC(=O)C1=CC=CS1 02877 [0,1,0,0,0,0|1,0,1]=3 48 B9R1.11 NNC(=O)C1=CN=CS1 19516 [0,1,0,0,0,0|2,0,1]=4 49 B9R1.11 NNC(=O)C1=NC=CS1 19514 [0,1,0,0,0,0|2,0,1]=4 50 B9R1.11 O=C(CBr)C1=NC=CS1 26195 [0,1,0,0,0,0|2,0,1]=4 51 B9R1.11 O=C(O[Cu])C1=CC=CS1 31864 [0,1,0,0,0,0|2,0,1]=4 52 B9R1.12 CCCCC1=NC=CN1 28396 [0,1,0,0,0,0|3,0,0]=4 53 B9R1.12 CNCCC1=CC=CS1 20794 [0,1,0,0,0,0|0,0,0]=1 54 B9R1.12 O=CCCN1C=CC=N1 26522 [0,1,0,0,0,0|3,0,0]=4 55 B9R1.13 CC(N)CN1C=CN=C1 23766 [0,1,0,0,0,0|3,0,0]=4 56 B9R1.33 CC1=C(CCN)SC=N1 26241 [0,1,0,0,0,0|1,0,0]=2 57 B9R1.33 CC1=C(CCO)SC=N1 26938 [0,1,0,0,0,0|2,0,0]=3 58 B9R1.8 CCCC1=CC=CC=C1 27219 [0,0,0,0,0,1|2,0,0]=3 59 B9R1.8 CCCC1=CC=CC=C1 29530 [0,0,0,0,0,1|2,0,0]=3 60 B9R1.8 CCOC1=CC=CC=C1 30856 [0,0,0,0,0,1|3,0,0]=4 61 B9R1.8 CCOC1=NC=CC=C1 27481 [0,0,0,0,0,1|3,0,0]=4 62 B9R1.8 CNCC1=CC=CC=C1 23236 [0,0,0,0,0,1|3,0,0]=4 63 B9R1.8 CNCC1=CC=CN=C1 23300 [0,0,0,0,0,1|3,0,0]=4 64 B9R1.8 CNCC1=CC=NC=C1 23632 [0,0,0,0,0,1|3,0,0]=4 65 B9R1.8 CNCC1=NC=CC=C1 23554 [0,0,0,0,0,1|3,0,0]=4 66 B9R1.8 CNCC1=NC=CN=C1 17803 [0,0,0,0,0,1|3,0,0]=4 67 B9R1.8 COCC1=CC=CN=C1 29457 [0,0,0,0,0,1|3,0,0]=4 68 B9R1.8 COCC1=CC=NC=C1 29392 [0,0,0,0,0,1|3,0,0]=4 69 B9R1.8 COCC1=NC=CC=C1 27516 [0,0,0,0,0,1|3,0,0]=4 70 B9R1.8 NCCC1=CC=CC=C1 21747 [0,0,0,0,0,1|1,0,0]=2 71 B9R1.8 NCCC1=NC=CN=C1 17453 [0,0,0,0,0,1|1,0,0]=2 72 B9R1.8 NCCC1=NC=CN=C1 23818 [0,0,0,0,0,1|1,0,0]=2 73 B9R1.8 NOCC1=CC=CC=C1 02279 [0,0,0,0,0,1|2,0,0]=3 74 B9R1.8 OCCC1=CC=CC=C1 01623 [0,0,0,0,0,1|2,0,0]=3 75 B9R1.8 ONCC1=CC=CC=C1 31261 [0,0,0,0,0,1|3,0,0]=4 76 B6R1.2 BrC1=CN=CS1 29062 [2,0,0,0,0,0|2,0,0]=4 77 B6R1.2 BrC1=NC=CS1 24492 [2,0,0,0,0,0|2,0,0]=4 78 B6R1.2 CC1=CSC=N1 26939 [2,0,0,0,0,0|2,0,0]=4 79 B6R1.2 CC1=NC=CN1 26928 [2,0,0,0,0,0|2,0,0]=4 80 B6R1.2 NC1=CC=CS1 28483 [2,0,0,0,0,0|0,0,0]=2 81 B6R1.2 NC1=NC=CO1 29492 [2,0,0,0,0,0|1,1,0]=4 82 B6R1.2 NC1=NC=CS1 24494 [2,0,0,0,0,0|1,0,0]=3 83 B6R1.2 NC1=NNC=C1 24487 [2,0,0,0,0,0|2,0,0]=4 84 B8R1.1 CC1=CSC(CO)=N1 26246 [1,1,0,0,0,0|2,0,0]=4 85 B8R1.1 CC1=NC(CN)=CS1 17362 [1,1,0,0,0,0|2,0,0]=4 86 B8R1.1 CC1=NOC(CN)=C1 19321 [1,1,0,0,0,0|1,1,0]=4 87 B8R1.1 CCC1=NC(C)=CN1 26930 [1,1,0,0,0,0|2,0,0]=4 88 B8R1.1 CCC1=NNC(N)=C1 17738 [1,1,0,0,0,0|2,0,0]=4 89 B8R1.1 N#CC1=CC=C(Br)S1 25726 [1,1,0,0,0,0|0,0,2]=4 90 B8R1.1 NCC1=CC(=O)NO1 09524 [1,1,0,0,0,0|1,1,0]=4 91 B8R1.1 O=CC1=CC=C(Br)S1 17121 [1,1,0,0,0,0|1,0,1]=4 92 B8R1.7 CC(=O)C1=CC=CO1 29786 [1,1,0,0,0,0|0,1,1]=4 93 B8R1.7 CC(=O)C1=NC=CS1 24493 [1,1,0,0,0,0|1,0,1]=4 94 B8R1.7 CC(C)C1=NC=CN1 27377 [1,1,0,0,0,0|2,0,0]=4 95 B8R1.7 CC(N)C1=CC=NO1 18519 [1,1,0,0,0,0|1,1,0]=4 96 B8R1.7 CC(N)C1=COC=C1 18499 [1,1,0,0,0,0|2,0,0]=4 97 B8R1.7 CC(N)C1=CSC=N1 18534 [1,1,0,0,0,0|2,0,0]=4 98 B8R1.7 NC(=O)C1=CN=CS1 26207 [1,1,0,0,0,0|1,0,1]=4 99 B8R1.7 NC(=S)C1=CN=CS1 19515 [1,1,0,0,0,0|1,0,1]=4 100 B8R1.7 NC(=S)C1=NC=CS1 19513 [1,1,0,0,0,0|1,0,1]=4 101 B8R1.7 O=[N+]([O-])C1=CC=CS1 24987 [1,1,0,0,0,0|2,0,0]=4 102 B10R1.1 CCCC1=CC=C(Br)C=C1 27327 [0,1,0,0,0,1|2,0,0]=4 103 B10R1.1 NCCC1=CC=C(Br)C=C1 18380 [0,1,0,0,0,1|1,0,0]=3 104 B10R1.1 NCCC1=CC=C(N)C=C1 17000 [0,1,0,0,0,1|1,0,0]=3 105 B10R1.1 NCCC1=CC=C(O)C=C1 00831 [0,1,0,0,0,1|1,0,0]=3 106 B10R1.1 NCCC1=CC=C(O)C=C1 21913 [0,1,0,0,0,1|1,0,0]=3 107 B10R1.1 OCCC1=CC=C(Cl)C=C1 26850 [0,1,0,0,0,1|2,0,0]=4 108 B10R1.4 NCCC1=C(N)C=CC=C1 17930 [0,1,0,0,0,1|1,0,0]=3 109 B10R1.4 NOCC1=CC=CC=C1Cl 28477 [0,1,0,0,0,1|2,0,0]=4 110 B10R1.4 NOCC1=CC=CC=C1F 29333 [0,1,0,0,0,1|2,0,0]=4 111 B10R1.10 CCCC1=CC=CC(N)=N1 18146 [0,1,0,0,0,1|2,0,0]=4 112 B10R1.15 BrCC(Br)C1=CC=CC=C1 26738 [0,1,0,0,0,1|2,0,0]=4 113 B10R1.15 NCC(O)C1=CC=CC=C1 22012 [0,1,0,0,0,1|1,0,0]=3 114 B10R1.15 NCC(O)C1=CC=CN=C1 17144 [0,1,0,0,0,1|1,0,0]=3 115 B10R1.15 NCC(O)C1=CC=CN=C1 23828 [0,1,0,0,0,1|1,0,0]=3 116 B10R1.15 NCC(O)C1=NC=CC=C1 23837 [0,1,0,0,0,1|1,0,0]=3 117 B10R1.15 N[C@@H](CO)C1=CC=CC=C1 05373 [0,1,0,0,0,1|2,0,0]=4 118 B10R1.15 N[C@H](CO)C1=CC=CC=C1 05372 [0,1,0,0,0,1|2,0,0]=4 119 B10R1.15 OC[C@H](O)C1=CC=CC=C1 24591 [0,1,0,0,0,1|2,0,0]=4 120 B10R1.17 CCCCC1=CC=CC=C1 27221 [0,1,0,0,0,1|2,0,0]=4 121 B10R1.17 CNCCC1=CC=CC=C1 23237 [0,1,0,0,0,1|1,0,0]=3 122 B10R1.17 CNCCC1=CC=CN=C1 23587 [0,1,0,0,0,1|1,0,0]=3 123 B10R1.17 CNCCC1=CC=NC=C1 17201 [0,1,0,0,0,1|1,0,0]=3 124 B10R1.17 CNCCC1=NC=CC=C1 23232 [0,1,0,0,0,1|1,0,0]=3 125 B10R1.17 ClCOCC1=CC=CC=C1 00728 [0,1,0,0,0,1|2,0,0]=4 126 B10R1.18 CC(N)CC1=CC=CN=C1 17923 [0,1,0,0,0,1|1,0,0]=3 127 B10R1.18 CC(N)CC1=CC=NC=C1 17924 [0,1,0,0,0,1|1,0,0]=3 128 B10R1.18 CC(N)CC1=CN=CC=N1 17922 [0,1,0,0,0,1|1,0,0]=3 129 B10R1.18 CC(N)CC1=NC=CC=C1 17610 [0,1,0,0,0,1|1,0,0]=3 130 B10R1.130 CC1=CC(C)=NN1CCN 17052 [0,2,0,0,0,0|2,0,0]=4 131 B10R1.11 N#CCC(=O)C1=CC=CS1 25736 [0,2,0,0,0,0|0,0,2]=4 132 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 16638 [0,2,0,0,0,0|1,0,1]=4 133 B10R1.23 N[C@H](C(=O)O)C1=CC=CS1 16644 [0,2,0,0,0,0|1,0,1]=4 134 B10R1.27 N[C@H](CO)CC1=CNC=N1 06285 [0,2,0,0,0,0|2,0,0]=4 135 B10R1.187 CN1N=CC(Br)=C1CCN 26257 [0,2,0,0,0,0|2,0,0]=4 136 B10R1.187 NCCN1C(=O)C=CC1=O 22987 [0,2,0,0,0,0|2,0,0]=4 137 B8R1.2 NCC1=CC=CC=C1 29916 [0,0,1,1,0,0|1,0,1]=4 138 B8R1.2 NCC1=CC=CN=C1 27056 [0,0,1,1,0,0|1,0,1]=4 139 B10R2.7 C1=CC2=C(CCC2)N=C1 26968 [0,0,0,1,0,1|2,0,0]=4 140 B10R2.7 C1=CC2=C(N=C1)NCC2 28977 [0,0,0,1,0,1|1,0,0]=3