0 B8R1.8 BrCCN1C=CC=N1 CDS002854 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.8 BrCCN1C=NN=C1 CBR02437 [0,0,0,0,0,0|4,0,0]=4 2 B8R1.8 CCCN1C=CC=C1 PH010280 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.8 CCNC1=NN=CS1 PH014535 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.8 CNCC1=CC=CS1 CDS004831 [0,0,0,0,0,0|4,0,0]=4 5 B8R1.8 CNCC1=CC=CS1 PH012021 [0,0,0,0,0,0|4,0,0]=4 6 B8R1.8 CNCC1=CSC=C1 PH015792 [0,0,0,0,0,0|4,0,0]=4 7 B8R1.8 CNCC1=NC=CN1 CBR00689 [0,0,0,0,0,0|4,0,0]=4 8 B8R1.8 ClCCC1=CNN=C1 CBR00809 [0,0,0,0,0,0|3,0,0]=3 9 B8R1.8 ClCCN1C=CC=N1 CDS015079 [0,0,0,0,0,0|3,0,1]=4 10 B8R1.8 N#CCC1=CC=CO1 JRD0290 [0,0,0,0,0,0|2,0,2]=4 11 B8R1.8 NCCC1=CC=CO1 CBR02448 [0,0,0,0,0,0|2,0,0]=2 12 B8R1.8 NCCN1C=CC=N1 CDS008012 [0,0,0,0,0,0|2,0,1]=3 13 B8R1.8 NNCC1=CC=CS1 CBR01534 [0,0,0,0,0,0|3,0,0]=3 14 B8R1.8 OCCN1C=CC=C1 CDS000018 [0,0,0,0,0,0|4,0,0]=4 15 B8R1.8 OCCN1C=CC=N1 CDS004224 [0,0,0,0,0,0|3,0,1]=4 16 B8R1.8 OCCN1C=CN=N1 CDS008475 [0,0,0,0,0,0|4,0,0]=4 17 B7R1.1 BrCC1=CSC=C1 CDS022029 [1,0,0,0,0,0|3,0,0]=4 18 B7R1.1 CCC1=CNN=C1 CBR01738 [1,0,0,0,0,0|2,0,0]=3 19 B7R1.1 CSC1=CC=CS1 R436550 [1,0,0,0,0,0|3,0,0]=4 20 B7R1.1 ClCC1=CN=CS1 CBR02473 [1,0,0,0,0,0|2,0,0]=3 21 B7R1.1 ClCC1=CNC=N1 CBR00821 [1,0,0,0,0,0|1,0,2]=4 22 B7R1.1 ClCC1=CSC=N1 SYX00282 [1,0,0,0,0,0|2,0,1]=4 23 B7R1.1 N#CC1=CN=CN1 CDS006565 [1,0,0,0,0,0|0,0,2]=3 24 B7R1.1 N#CC1=NN=CN1 CDS011874 [1,0,0,0,0,0|1,0,2]=4 25 B7R1.1 NCC1=CN=CS1 CDS007657 [1,0,0,0,0,0|1,0,0]=2 26 B7R1.1 NCC1=COC=C1 CDS008929 [1,0,0,0,0,0|2,0,0]=3 27 B7R1.1 NCC1=CSN=N1 CDS019170 [1,0,0,0,0,0|2,0,1]=4 28 B7R1.1 NCC1=NC=CS1 CDS023086 [1,0,0,0,0,0|2,0,1]=4 29 B7R1.1 NCC1=NC=CS1 PHB00196 [1,0,0,0,0,0|2,0,1]=4 30 B7R1.1 NCC1=NOC=N1 CDS019857 [1,0,0,0,0,0|2,0,1]=4 31 B7R1.1 OCC1=CC=CN1 CDS009556 [1,0,0,0,0,0|2,0,0]=3 32 B7R1.1 OCC1=CN=CS1 CDS004659 [1,0,0,0,0,0|2,0,0]=3 33 B7R1.1 OCC1=CNN=C1 CDS015812 [1,0,0,0,0,0|3,0,0]=4 34 B7R1.1 SCC1=CC=CS1 CDS000069 [1,0,0,0,0,0|3,0,0]=4 35 B9R1.7 CC1=CNC(=N1)CCN PH019292 [0,1,0,0,0,0|2,0,0]=3 36 B9R1.7 CC1=CSC(=N1)CCN OTV000992 [0,1,0,0,0,0|2,0,1]=4 37 B9R1.7 CC1=NC(=CS1)CCCl CBR02382 [0,1,0,0,0,0|2,0,1]=4 38 B9R1.7 CC1=NN=C(S1)CCN CBR02349 [0,1,0,0,0,0|2,0,0]=3 39 B9R1.7 CCCC1=CC=C(O1)C L159743 [0,1,0,0,0,0|3,0,0]=4 40 B9R1.7 CCCC1=NC=C(N1)Br CBR01481 [0,1,0,0,0,0|3,0,0]=4 41 B9R1.7 CCCC1=NN=C(O1)N CBR01390 [0,1,0,0,0,0|3,0,0]=4 42 B9R1.7 CCCN1C=NC(=N1)N CBR00376 [0,1,0,0,0,0|2,0,1]=4 43 B9R1.7 NC1=NN(C=N1)CCO CBR01901 [0,1,0,0,0,0|2,0,1]=4 44 B9R1.7 NC1=NN=C(S1)CCBr OTV000657 [0,1,0,0,0,0|3,0,0]=4 45 B9R1.7 NC1=NN=C(S1)CCBr OTV000755 [0,1,0,0,0,0|3,0,0]=4 46 B9R1.7 NCCN1C=C(C=N1)Cl CBR00104 [0,1,0,0,0,0|2,0,1]=4 47 B9R1.7 OCCC1=CC(=NO1)Br SYX00381 [0,1,0,0,0,0|3,0,0]=4 48 B9R1.11 CCC(=O)C1=CC=CN1 CDS000726 [0,1,0,0,0,0|2,0,1]=4 49 B9R1.11 CCC(N)C1=CC=CS1 T326984 [0,1,0,0,0,0|3,0,0]=4 50 B9R1.11 OC[C@H](O)C1=COC=C1 T279072 [0,1,0,0,0,0|3,0,0]=4 51 B9R1.12 CCCCC1=CC=CO1 CDS001204 [0,1,0,0,0,0|3,0,0]=4 52 B9R1.12 CCCCC1=CC=CS1 CDS001487 [0,1,0,0,0,0|3,0,0]=4 53 B9R1.12 CNCCC1=NOC=N1 CBR01684 [0,1,0,0,0,0|2,0,1]=4 54 B9R1.12 CNCCN1C=CN=C1 CBR02318 [0,1,0,0,0,0|2,0,0]=3 55 B9R1.12 N#CCCC1=CC=CO1 T208493 [0,1,0,0,0,0|2,0,1]=4 56 B9R1.12 N#CCCC1=CC=CS1 PH001287 [0,1,0,0,0,0|2,0,1]=4 57 B9R1.12 NCCCC1=CC=CO1 CBR00236 [0,1,0,0,0,0|2,0,0]=3 58 B9R1.12 NCCCC1=CNN=C1 CDS001685 [0,1,0,0,0,0|2,0,0]=3 59 B9R1.12 NCCCN1C=CC=C1 CDS020841 [0,1,0,0,0,0|3,0,0]=4 60 B9R1.12 NCCCN1C=CN=N1 CBR01711 [0,1,0,0,0,0|3,0,0]=4 61 B9R1.12 NCCCN1C=NC=N1 CBR00626 [0,1,0,0,0,0|1,0,1]=3 62 B9R1.12 NCCSC1=CN=NN1 CBR01009 [0,1,0,0,0,0|1,0,0]=2 63 B9R1.12 NCCSC1=NC=NN1 CBR00641 [0,1,0,0,0,0|1,0,1]=3 64 B9R1.12 OCCCC1=CNN=C1 L203262 [0,1,0,0,0,0|3,0,0]=4 65 B9R1.12 OCCCC1=CON=C1 CBR01911 [0,1,0,0,0,0|3,0,0]=4 66 B9R1.12 OCCCN1C=CN=C1 CDS022004 [0,1,0,0,0,0|3,0,0]=4 67 B9R1.12 OCCCN1C=NC=N1 CBR01094 [0,1,0,0,0,0|2,0,1]=4 68 B9R1.13 CC(N)CC1=NC=CS1 CDS011820 [0,1,0,0,0,0|2,0,1]=4 69 B9R1.13 CC(O)CC1=CC=CS1 S365017 [0,1,0,0,0,0|3,0,0]=4 70 B9R1.13 NC(=O)CC1=CC=CS1 S90671 [0,1,0,0,0,0|2,0,1]=4 71 B9R1.33 CC1=C(NC=N1)CCN CDS023154 [0,1,0,0,0,0|0,0,0]=1 72 B9R1.33 CC1=C(SC=C1)CCN CBR01050 [0,1,0,0,0,0|2,0,0]=3 73 B9R1.33 CC1=C(SC=N1)CCN CBR00609 [0,1,0,0,0,0|1,0,0]=2 74 B9R1.33 CC1=CC=NN1CCN CDS009661 [0,1,0,0,0,0|2,0,1]=4 75 B9R1.33 CC1=NC=CN1CCBr CBR01703 [0,1,0,0,0,0|3,0,0]=4 76 B9R1.33 CC1=NC=CN1CCCl CBR00884 [0,1,0,0,0,0|3,0,0]=4 77 B9R1.33 CC1=NC=CN1CCO CBR00018 [0,1,0,0,0,0|3,0,0]=4 78 B9R1.33 CCCN1N=CN=C1Br CBR01816 [0,1,0,0,0,0|2,0,1]=4 79 B9R1.33 CN1C=CC=C1CC#N CBR02122 [0,1,0,0,0,0|1,0,2]=4 80 B9R1.33 CN1C=CC=C1CCN CBR01483 [0,1,0,0,0,0|1,0,0]=2 81 B9R1.33 CN1C=CN=C1CCCl CBR01829 [0,1,0,0,0,0|3,0,0]=4 82 B9R1.33 CN1C=CN=C1CCN CBR02384 [0,1,0,0,0,0|2,0,0]=3 83 B9R1.33 CN1C=CN=C1CCO CDS023208 [0,1,0,0,0,0|3,0,0]=4 84 B9R1.33 CN1C=NC=C1CC#N CBR01695 [0,1,0,0,0,0|0,0,2]=3 85 B9R1.33 CN1C=NC=C1CNN PH019113 [0,1,0,0,0,0|1,0,0]=2 86 B9R1.33 CN1N=CN=C1CCN CBR01570 [0,1,0,0,0,0|1,0,1]=3 87 B9R1.33 N(C)CC1=CC=CN1C T316350 [0,1,0,0,0,0|3,0,0]=4 88 B9R2.3 C1=NNC2=C1CCC2 CBR01038 [0,0,0,1,0,0|3,0,0]=4 89 B9R1.8 BrCCC1=CC=CN=C1 CDS024209 [0,0,0,0,0,1|2,0,0]=3 90 B9R1.8 CCCC1=CC=NC=C1 S573086 [0,0,0,0,0,1|2,0,0]=3 91 B9R1.8 CNCC1=NC=NC=C1 PH017743 [0,0,0,0,0,1|2,0,1]=4 92 B9R1.8 CNCC1=NC=NC=C1 PH019105 [0,0,0,0,0,1|2,0,1]=4 93 B9R1.8 NCCC1=CC=CN=C1 CDS003709 [0,0,0,0,0,1|1,0,0]=2 94 B9R1.8 NCCC1=CC=CN=C1 CDS022961 [0,0,0,0,0,1|1,0,0]=2 95 B9R1.8 NOCC1=CC=CC=C1 CDS001502 [0,0,0,0,0,1|3,0,0]=4 96 B9R1.8 OCCC1=CC=CN=C1 CDS008359 [0,0,0,0,0,1|2,0,0]=3 97 B9R1.8 SCCC1=CC=CC=N1 CDS004787 [0,0,0,0,0,1|2,0,1]=4 98 B9R1.8 SCCC1=CC=NC=C1 CDS000260 [0,0,0,0,0,1|2,0,0]=3 99 B9R1.8 SCCC1=CC=NC=C1 CDS004770 [0,0,0,0,0,1|2,0,0]=3 100 B9R1.8 [C-]#[N+]CC1=CC=CN=C1 PH015401 [0,0,0,0,0,1|3,0,0]=4 101 B9R1.8 [C-]#[N+]CC1=CC=NC=C1 PH015037 [0,0,0,0,0,1|3,0,0]=4 102 B6R0.1 N/C(=N\O)/CCO CBR01465 [1,0,1,0,0,0|2,0,0]=4 103 B6R1.2 CC1=CC=NN1 CDS002430 [2,0,0,0,0,0|2,0,0]=4 104 B6R1.2 CC1=COC=C1 CDS019631 [2,0,0,0,0,0|2,0,0]=4 105 B6R1.2 N1C=CN=C1N CDS020502 [2,0,0,0,0,0|2,0,0]=4 106 B6R1.2 NC1=CN=CS1 CDS008189 [2,0,0,0,0,0|1,0,0]=3 107 B6R1.2 NC1=CSC=C1 PHB00043 [2,0,0,0,0,0|2,0,0]=4 108 B6R1.2 NC1=NN=CN1 CDS019982 [2,0,0,0,0,0|1,0,0]=3 109 B8R1.1 CC1=NC(=CS1)CN CBR00687 [1,1,0,0,0,0|1,0,1]=4 110 B8R1.1 CC1=NNC(=C1)CN CBR01017 [1,1,0,0,0,0|2,0,0]=4 111 B8R1.1 CC1=NNC(=N1)CN PH017721 [1,1,0,0,0,0|1,0,1]=4 112 B8R1.1 CC1=NOC(=C1)CN CBR00041 [1,1,0,0,0,0|2,0,0]=4 113 B8R1.1 CC1=NOC(=N1)CN CDS010118 [1,1,0,0,0,0|1,0,1]=4 114 B8R1.1 CCC1=CSC(=N1)N CBR01525 [1,1,0,0,0,0|1,0,1]=4 115 B8R1.1 CCC1=CSC(=S)N1 PH006951 [1,1,0,0,0,0|1,0,0]=3 116 B8R1.1 CCC1=NN=C(N1)S CDS017489 [1,1,0,0,0,0|1,0,0]=3 117 B8R1.1 CCN1C=NC(=N1)N CBR02286 [1,1,0,0,0,0|1,0,1]=4 118 B8R1.1 CN1C=NC(=C1)CN CDS017640 [1,1,0,0,0,0|0,0,2]=4 119 B8R1.1 COC1=CN=C(S1)N CDS021689 [1,1,0,0,0,0|2,0,0]=4 120 B8R1.1 NCC1=CC=C(S1)Br CDS007961 [1,1,0,0,0,0|2,0,0]=4 121 B8R1.1 NCC1=CC=C(S1)Cl CDS013426 [1,1,0,0,0,0|2,0,0]=4 122 B8R1.1 NCC1=NC(=NN1)N CBR01567 [1,1,0,0,0,0|1,0,1]=4 123 B8R1.1 NCC1=NN=C(S1)N CBR02379 [1,1,0,0,0,0|2,0,0]=4 124 B8R1.1 NCC1=NNC(=O)N1 CBR02276 [1,1,0,0,0,0|1,0,1]=4 125 B8R1.1 OCC1=CN=C(S1)Br SYX00336 [1,1,0,0,0,0|2,0,0]=4 126 B8R1.1 OCC1=CN=C(S1)Cl CDS013997 [1,1,0,0,0,0|2,0,0]=4 127 B8R1.7 CC(C)C1=CNN=C1 CBR01677 [1,1,0,0,0,0|2,0,0]=4 128 B8R1.7 CC(N)C1=CC=CS1 BOG00116 [1,1,0,0,0,0|2,0,0]=4 129 B8R1.7 CC(N)C1=CC=CS1 CDS002035 [1,1,0,0,0,0|2,0,0]=4 130 B8R1.7 CC(N)C1=CSC=C1 CBR01452 [1,1,0,0,0,0|2,0,0]=4 131 B8R1.7 NC(=O)C1=CC=CN1 CDS004399 [1,1,0,0,0,0|1,0,1]=4 132 B8R1.7 NC(=O)C1=CN=CS1 CDS020516 [1,1,0,0,0,0|1,0,1]=4 133 B8R1.7 NC(=S)C1=CC=CN1 BOG00082 [1,1,0,0,0,0|1,0,1]=4 134 B8R1.11 CC1=C(C=CO1)CN CDS019848 [1,1,0,0,0,0|2,0,0]=4 135 B8R1.11 CC1=C(NC=N1)CN CBR01683 [1,1,0,0,0,0|0,0,0]=2 136 B8R1.11 CC1=C(SC=C1)CN CDS015230 [1,1,0,0,0,0|2,0,0]=4 137 B8R1.11 CC1=NON=C1CN CDS002297 [1,1,0,0,0,0|1,0,1]=4 138 B8R1.11 CCN1C=CN=C1Br CBR01693 [1,1,0,0,0,0|2,0,0]=4 139 B8R1.11 CCN1N=CN=C1Br CBR01775 [1,1,0,0,0,0|1,0,1]=4 140 B8R1.11 CCN1N=CN=C1N CBR00782 [1,1,0,0,0,0|1,0,1]=4 141 B8R1.11 CN1C=CN=C1CN CDS002678 [1,1,0,0,0,0|2,0,0]=4 142 B8R1.11 CN1C=NN=C1CCl CBR02431 [1,1,0,0,0,0|2,0,0]=4 143 B8R1.11 CN1C=NN=C1CO CBR02167 [1,1,0,0,0,0|2,0,0]=4 144 B10R1.1 CC1=CC=C(C=N1)CNN PH019120 [0,1,0,0,0,1|2,0,0]=4 145 B10R1.1 CC1=CN=C(C=N1)CNN PH019269 [0,1,0,0,0,1|1,0,1]=4 146 B10R1.1 CC1=NC=C(C=C1)CCN CDS023206 [0,1,0,0,0,1|1,0,0]=3 147 B10R1.4 CC1=CC=CC=C1CCN CDS007535 [0,1,0,0,0,1|2,0,0]=4 148 B10R1.4 CC1=CC=CN=C1CCN CDS009037 [0,1,0,0,0,1|1,0,1]=4 149 B10R1.4 CC1=NC=CC=C1CNN PH019261 [0,1,0,0,0,1|2,0,0]=4 150 B10R1.4 NCCC1=CC=CC=C1N CDS005914 [0,1,0,0,0,1|2,0,0]=4 151 B10R1.10 CC1=CC=CC(=N1)CCN CBR01608 [0,1,0,0,0,1|1,0,1]=4 152 B10R1.10 CC1=NC=CC(=C1)CNN PH019247 [0,1,0,0,0,1|2,0,0]=4 153 B10R1.15 CCC(N)C1=CC=CN=C1 CBR00143 [0,1,0,0,0,1|2,0,0]=4 154 B10R1.15 CCC(N)C1=CC=NC=C1 CBR01655 [0,1,0,0,0,1|2,0,0]=4 155 B10R1.15 NC(CO)C1=CC=CN=C1 CDS010268 [0,1,0,0,0,1|2,0,0]=4 156 B10R1.15 NCC(=O)C1=CC=NC=C1 PH019007 [0,1,0,0,0,1|1,0,1]=4 157 B10R1.15 NCC(Cl)C1=CC=CC=C1 PH012604 [0,1,0,0,0,1|2,0,0]=4 158 B10R1.17 CNCCC1=CC=NC=C1 CDS007517 [0,1,0,0,0,1|1,0,0]=3 159 B10R1.17 CNCCC1=NC=CC=C1 R750492 [0,1,0,0,0,1|1,0,1]=4 160 B10R1.17 COCCC1=CC=NC=C1 PH007374 [0,1,0,0,0,1|2,0,0]=4 161 B10R1.17 NCCCC1=CN=CN=C1 PH019029 [0,1,0,0,0,1|0,0,1]=3 162 B10R1.17 NNCCC1=CC=CC=C1 CDS015167 [0,1,0,0,0,1|2,0,0]=4 163 B10R1.17 NNCCC1=CC=CN=C1 PH019024 [0,1,0,0,0,1|1,0,0]=3 164 B10R1.18 CC(N)CC1=CN=CC=C1 CBR01601 [0,1,0,0,0,1|1,0,0]=3 165 B10R1.16 CC1=NNC(=N1)SCCN CBR00987 [0,2,0,0,0,0|1,0,1]=4 166 B10R1.16 NCCCC1=CSC(=N1)N CBR00631 [0,2,0,0,0,0|1,0,1]=4 167 B10R1.54 CC(C)CC1=CN=C(S1)N CDS024375 [0,2,0,0,0,0|2,0,0]=4 168 B10R1.94 CCCC1=NN=C(N1N)S OTV000271 [0,2,0,0,0,0|2,0,0]=4 169 B10R1.96 CCC1=NOC(=N1)CCN CBR00749 [0,2,0,0,0,0|1,0,1]=4 170 B10R1.9 COC(CN)C1=CC=CS1 CBR01293 [0,2,0,0,0,0|2,0,0]=4 171 B10R1.11 CNC[C@@H](O)C1=CC=CO1 PH008825 [0,2,0,0,0,0|2,0,0]=4 172 B10R1.29 CC1=NON=C1OCCN CBR02335 [0,2,0,0,0,0|1,0,1]=4 173 B10R1.29 CN1C=CN=C1SCCN CBR01010 [0,2,0,0,0,0|2,0,0]=4 174 B10R1.29 CN1C=NN=C1SCCN PH019107 [0,2,0,0,0,0|1,0,0]=3 175 B10R1.29 CN1N=NN=C1SCCN CBR00786 [0,2,0,0,0,0|2,0,0]=4 176 B10R1.29 CNCCC1=C(N=CS1)C PH016266 [0,2,0,0,0,0|1,0,0]=3 177 B10R1.29 CNCCN1C=CN=C1C PH019250 [0,2,0,0,0,0|2,0,0]=4 178 B10R1.64 CN1C=NC=C1CC(=O)O CDS024600 [0,2,0,0,0,0|1,0,1]=4 179 B10R1.5 CCN1C=NN=C1CCN CBR01131 [0,2,0,0,0,0|1,0,0]=3 180 B10R1.187 CC1=NNC(=C1CCN)C CBR02463 [0,2,0,0,0,0|2,0,0]=4 181 B8R1.2 NCC1=CN=CC=C1 S763780 [0,0,1,1,0,0|1,0,1]=4 182 B10R2.2 NC1=NC2=C(S1)CCC2 S454753 [0,1,0,1,0,0|2,0,0]=4 183 B10R2.14 NC1=NN=C(N1)C2CC2 CDS020069 [0,1,0,1,0,0|2,0,0]=4 184 B10R2.14 SC1=NN=C(N1)C2CC2 CDS012038 [0,1,0,1,0,0|2,0,0]=4 185 B10R2.32 NC1CCC2=C1C=CS2 CDS009121 [0,1,0,1,0,0|2,0,0]=4 186 B10R2.136 C1=CNC(=N1)C2CNC2 PH019517 [0,1,0,1,0,0|2,0,0]=4