0 B7R1.1 BrCC1=CC=NS1 22267 [0,0,0,0,0,0|2,1,0]=3 1 B7R1.1 BrCC1=CN=CO1 16901 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.1 BrCC1=CSC=C1 5295 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.1 BrCC1=NNC=C1 14336 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.1 C#CC1=CC=CS1 16123 [0,0,0,0,0,0|1,1,1]=3 5 B7R1.1 C#CC1=CSC=C1 16122 [0,0,0,0,0,0|3,0,1]=4 6 B7R1.1 CCC1=CC=CS1 5536 [0,0,0,0,0,0|1,1,0]=2 7 B7R1.1 CCC1=NC=CN1 15972 [0,0,0,0,0,0|3,0,0]=3 8 B7R1.1 CCC1=NCCO1 12821 [0,0,0,0,0,0|2,0,2]=4 9 B7R1.1 CCN1C=CC=C1 35829 [0,0,0,0,0,0|3,0,0]=3 10 B7R1.1 CCN1C=CN=C1 7605 [0,0,0,0,0,0|4,0,0]=4 11 B7R1.1 CNC1=CC=NN1 7850 [0,0,0,0,0,0|4,0,0]=4 12 B7R1.1 CNC1=NC=CS1 23919 [0,0,0,0,0,0|3,1,0]=4 13 B7R1.1 COC1=CC=CO1 19998 [0,0,0,0,0,0|2,0,0]=2 14 B7R1.1 COC1=CC=CS1 12545 [0,0,0,0,0,0|2,1,0]=3 15 B7R1.1 COC1=CSC=C1 8863 [0,0,0,0,0,0|4,0,0]=4 16 B7R1.1 CSC1=CNC=N1 14136 [0,0,0,0,0,0|4,0,0]=4 17 B7R1.1 CSC1=NC=CO1 24606 [0,0,0,0,0,0|3,0,0]=3 18 B7R1.1 ClCC1=NC=CO1 17601 [0,0,0,0,0,0|2,0,0]=2 19 B7R1.1 ClCC1=NNC=C1 27656 [0,0,0,0,0,0|3,0,0]=3 20 B7R1.1 N#CC1=CC=CO1 6961 [0,0,0,0,0,0|1,0,1]=2 21 B7R1.1 N#CC1=CC=CS1 5215 [0,0,0,0,0,0|1,1,1]=3 22 B7R1.1 N#CC1=CNC=C1 9143 [0,0,0,0,0,0|3,0,1]=4 23 B7R1.1 N#CC1=CNC=N1 18770 [0,0,0,0,0,0|3,0,1]=4 24 B7R1.1 N#CC1=CSC=C1 12351 [0,0,0,0,0,0|3,0,1]=4 25 B7R1.1 N#CC1=CSC=C1 5508 [0,0,0,0,0,0|3,0,1]=4 26 B7R1.1 N#CC1=CSC=N1 35762 [0,0,0,0,0,0|3,0,1]=4 27 B7R1.1 N#CC1=NNC=C1 14331 [0,0,0,0,0,0|3,0,1]=4 28 B7R1.1 N#CC1=NSC=C1 20163 [0,0,0,0,0,0|3,0,1]=4 29 B7R1.1 NCC1=CC=CO1 6967 [0,0,0,0,0,0|1,0,0]=1 30 B7R1.1 NCC1=CC=CS1 22278 [0,0,0,0,0,0|1,1,0]=2 31 B7R1.1 NCC1=CC=CS1 5606 [0,0,0,0,0,0|1,1,0]=2 32 B7R1.1 NCC1=CC=NN1 14846 [0,0,0,0,0,0|3,0,0]=3 33 B7R1.1 NCC1=COC=N1 24611 [0,0,0,0,0,0|3,0,0]=3 34 B7R1.1 NCC1=CSC=C1 12348 [0,0,0,0,0,0|3,0,0]=3 35 B7R1.1 NCC1=NC=CN1 15933 [0,0,0,0,0,0|3,0,0]=3 36 B7R1.1 NCC1=NC=CN1 16027 [0,0,0,0,0,0|3,0,0]=3 37 B7R1.1 NCC1=NC=CN1 16028 [0,0,0,0,0,0|3,0,0]=3 38 B7R1.1 NCC1=NC=CO1 15935 [0,0,0,0,0,0|2,0,0]=2 39 B7R1.1 NCC1=NN=CO1 27736 [0,0,0,0,0,0|3,0,0]=3 40 B7R1.1 NCC1=NN=CS1 24162 [0,0,0,0,0,0|3,1,0]=4 41 B7R1.1 NCC1=NOC=C1 15836 [0,0,0,0,0,0|3,0,0]=3 42 B7R1.1 NCc1nccs1 15843 [0,0,0,0,0,0|2,1,0]=3 43 B7R1.1 NNC1=NC=CN1 35367 [0,0,0,0,0,0|4,0,0]=4 44 B7R1.1 O=CC1=CC=CN1 28928 [0,0,0,0,0,0|1,0,2]=3 45 B7R1.1 O=CC1=CC=CN1 9140 [0,0,0,0,0,0|1,0,2]=3 46 B7R1.1 O=CC1=CC=CO1 24739 [0,0,0,0,0,0|0,0,2]=2 47 B7R1.1 O=CC1=CC=CS1 5153 [0,0,0,0,0,0|0,1,2]=3 48 B7R1.1 O=CC1=CN=CS1 14219 [0,0,0,0,0,0|1,1,2]=4 49 B7R1.1 O=CC1=CNC=C1 18051 [0,0,0,0,0,0|2,0,2]=4 50 B7R1.1 O=CC1=CNC=N1 8980 [0,0,0,0,0,0|2,0,2]=4 51 B7R1.1 O=CC1=COC=C1 6948 [0,0,0,0,0,0|2,0,2]=4 52 B7R1.1 O=CC1=CSC=C1 5176 [0,0,0,0,0,0|2,0,2]=4 53 B7R1.1 O=CC1=CSC=N1 13812 [0,0,0,0,0,0|2,0,2]=4 54 B7R1.1 O=CC1=NC=CN1 8045 [0,0,0,0,0,0|2,0,2]=4 55 B7R1.1 O=CC1=NC=CO1 17600 [0,0,0,0,0,0|1,0,2]=3 56 B7R1.1 O=CC1=NC=CS1 9929 [0,0,0,0,0,0|1,1,2]=4 57 B7R1.1 O=CC1=NNC=C1 14337 [0,0,0,0,0,0|2,0,2]=4 58 B7R1.1 O=CC1=NOC=C1 14352 [0,0,0,0,0,0|2,0,2]=4 59 B7R1.1 O=C[C-]1C=CC=C1 18830 [0,0,0,0,0,0|1,0,3]=4 60 B7R1.1 OCC1=CC=CO1 19996 [0,0,0,0,0,0|0,0,0]=0 61 B7R1.1 OCC1=CC=CS1 5603 [0,0,0,0,0,0|0,1,0]=1 62 B7R1.1 OCC1=CC=NO1 24993 [0,0,0,0,0,0|1,0,0]=1 63 B7R1.1 OCC1=CN=CS1 10259 [0,0,0,0,0,0|1,1,0]=2 64 B7R1.1 OCC1=CN=CS1 20003 [0,0,0,0,0,0|1,1,0]=2 65 B7R1.1 OCC1=CN=NS1 17147 [0,0,0,0,0,0|2,1,0]=3 66 B7R1.1 OCC1=CNC=N1 9502 [0,0,0,0,0,0|2,0,0]=2 67 B7R1.1 OCC1=CNN=C1 23620 [0,0,0,0,0,0|3,0,0]=3 68 B7R1.1 OCC1=COC=C1 6951 [0,0,0,0,0,0|2,0,0]=2 69 B7R1.1 OCC1=CSC=C1 8860 [0,0,0,0,0,0|2,0,0]=2 70 B7R1.1 OCC1=NC=CS1 10257 [0,0,0,0,0,0|1,1,0]=2 71 B7R1.1 OCC1=NN=CS1 26254 [0,0,0,0,0,0|2,1,0]=3 72 B7R1.1 OCC1=NNC=C1 14333 [0,0,0,0,0,0|2,0,0]=2 73 B7R1.1 OCC1=NOC=C1 24952 [0,0,0,0,0,0|2,0,0]=2 74 B7R1.1 OCC1CCCO1 7086 [0,0,0,0,0,0|0,0,4]=4 75 B7R1.1 OCN1C=CC=N1 7853 [0,0,0,0,0,0|2,0,0]=2 76 B7R1.1 OCN1C=CN=C1 8052 [0,0,0,0,0,0|3,0,0]=3 77 B7R1.1 OC[C@@H]1CCCO1 26288 [0,0,0,0,0,0|0,0,4]=4 78 B7R1.1 OC[C@H]1CCCO1 26287 [0,0,0,0,0,0|0,0,4]=4 79 B7R1.1 SCC1=CC=CO1 10566 [0,0,0,0,0,0|0,1,0]=1 80 B6R1.2 BrC1=CC=CO1 6929 [1,0,0,0,0,0|1,0,0]=2 81 B6R1.2 BrC1=CC=CS1 5313 [1,0,0,0,0,0|1,1,0]=3 82 B6R1.2 BrC1=CC=NO1 14443 [1,0,0,0,0,0|2,0,0]=3 83 B6R1.2 BrC1=CC=NS1 12056 [1,0,0,0,0,0|2,1,0]=4 84 B6R1.2 BrC1=CN=CS1 2077 [1,0,0,0,0,0|2,1,0]=4 85 B6R1.2 BrC1=CNC=N1 9443 [1,0,0,0,0,0|3,0,0]=4 86 B6R1.2 BrC1=COC=C1 8830 [1,0,0,0,0,0|3,0,0]=4 87 B6R1.2 BrC1=CSC=C1 5306 [1,0,0,0,0,0|3,0,0]=4 88 B6R1.2 BrC1=CSC=N1 4040 [1,0,0,0,0,0|3,0,0]=4 89 B6R1.2 BrC1=NC=CN1 8987 [1,0,0,0,0,0|3,0,0]=4 90 B6R1.2 BrC1=NC=CS1 15748 [1,0,0,0,0,0|2,1,0]=4 91 B6R1.2 BrC1=NNC=C1 22992 [1,0,0,0,0,0|3,0,0]=4 92 B6R1.2 BrC1=NSC=C1 12058 [1,0,0,0,0,0|3,0,0]=4 93 B6R1.2 Br[C-]1C=CC=C1 36254 [1,0,0,0,0,0|2,0,1]=4 94 B6R1.2 CC1=CC=CO1 11230 [1,0,0,0,0,0|0,0,0]=1 95 B6R1.2 CC1=CC=CS1 5204 [1,0,0,0,0,0|0,1,0]=2 96 B6R1.2 CC1=CC=NN1 10442 [1,0,0,0,0,0|2,0,0]=3 97 B6R1.2 CC1=CC=NO1 8634 [1,0,0,0,0,0|1,0,0]=2 98 B6R1.2 CC1=CC=NS1 45145 [1,0,0,0,0,0|1,1,0]=3 99 B6R1.2 CC1=CNC=C1 13921 [1,0,0,0,0,0|2,0,0]=3 100 B6R1.2 CC1=CNC=N1 7153 [1,0,0,0,0,0|2,0,0]=3 101 B6R1.2 CC1=CNN=C1 13055 [1,0,0,0,0,0|3,0,0]=4 102 B6R1.2 CC1=COC=C1 19993 [1,0,0,0,0,0|2,0,0]=3 103 B6R1.2 CC1=COC=N1 23604 [1,0,0,0,0,0|2,0,0]=3 104 B6R1.2 CC1=CON=C1 24245 [1,0,0,0,0,0|3,0,0]=4 105 B6R1.2 CC1=CSC=C1 5565 [1,0,0,0,0,0|2,0,0]=3 106 B6R1.2 CC1=CSC=N1 23683 [1,0,0,0,0,0|2,0,0]=3 107 B6R1.2 CC1=NC=CN1 8049 [1,0,0,0,0,0|2,0,0]=3 108 B6R1.2 CC1=NC=CS1 15749 [1,0,0,0,0,0|1,1,0]=3 109 B6R1.2 CC1=NNC=C1 13253 [1,0,0,0,0,0|2,0,0]=3 110 B6R1.2 CC1=NNC=N1 23317 [1,0,0,0,0,0|3,0,0]=4 111 B6R1.2 CN1C=CC=C1 10822 [1,0,0,0,0,0|2,0,0]=3 112 B6R1.2 CN1C=CC=N1 20862 [1,0,0,0,0,0|2,0,0]=3 113 B6R1.2 CN1C=CN=C1 15971 [1,0,0,0,0,0|3,0,0]=4 114 B6R1.2 CN1C=CN=N1 23531 [1,0,0,0,0,0|3,0,0]=4 115 B6R1.2 CN1C=NC=N1 22534 [1,0,0,0,0,0|3,0,0]=4 116 B6R1.2 ClC1=CC=CS1 7376 [1,0,0,0,0,0|1,1,0]=3 117 B6R1.2 ClC1=CSC=C1 5477 [1,0,0,0,0,0|3,0,0]=4 118 B6R1.2 ClC1=NC=CN1 7597 [1,0,0,0,0,0|3,0,0]=4 119 B6R1.2 ClC1=NC=CS1 15569 [1,0,0,0,0,0|2,1,0]=4 120 B6R1.2 ClC1=NNC=C1 23622 [1,0,0,0,0,0|3,0,0]=4 121 B6R1.2 FC1=CN=CN1 13602 [1,0,0,0,0,0|3,0,0]=4 122 B6R1.2 FC1=NC=CN1 13605 [1,0,0,0,0,0|3,0,0]=4 123 B6R1.2 IC1=CC=CS1 5547 [1,0,0,0,0,0|1,1,0]=3 124 B6R1.2 IC1=CN=CS1 27981 [1,0,0,0,0,0|2,1,0]=4 125 B6R1.2 IC1=CNC=N1 7930 [1,0,0,0,0,0|3,0,0]=4 126 B6R1.2 IC1=CSC=C1 16213 [1,0,0,0,0,0|3,0,0]=4 127 B6R1.2 IC1=NC=CN1 9423 [1,0,0,0,0,0|3,0,0]=4 128 B6R1.2 NC1=CC=CN1 13838 [1,0,0,0,0,0|2,0,0]=3 129 B6R1.2 NC1=CC=NO1 24641 [1,0,0,0,0,0|2,0,0]=3 130 B6R1.2 NC1=CC=NS1 24255 [1,0,0,0,0,0|2,1,0]=4 131 B6R1.2 NC1=CN=CS1 17251 [1,0,0,0,0,0|2,1,0]=4 132 B6R1.2 NC1=CN=CS1 20291 [1,0,0,0,0,0|2,1,0]=4 133 B6R1.2 NC1=CNC=N1 19885 [1,0,0,0,0,0|3,0,0]=4 134 B6R1.2 NC1=CSC=C1 14847 [1,0,0,0,0,0|3,0,0]=4 135 B6R1.2 NC1=CSC=C1 25687 [1,0,0,0,0,0|3,0,0]=4 136 B6R1.2 NC1=NC=CN1 23659 [1,0,0,0,0,0|3,0,0]=4 137 B6R1.2 NC1=NC=CN1 8378 [1,0,0,0,0,0|3,0,0]=4 138 B6R1.2 NC1=NC=CS1 20596 [1,0,0,0,0,0|2,1,0]=4 139 B6R1.2 NC1=NNC=C1 11252 [1,0,0,0,0,0|3,0,0]=4 140 B6R1.2 NC1=NNC=C1 17834 [1,0,0,0,0,0|3,0,0]=4 141 B6R1.2 NC1=NOC=C1 8627 [1,0,0,0,0,0|3,0,0]=4 142 B6R1.2 NN1C=CC=C1 12475 [1,0,0,0,0,0|3,0,0]=4 143 B6R1.2 NN1C=CC=C1 23913 [1,0,0,0,0,0|3,0,0]=4 144 B6R1.2 O=C1C=CCC1 9803 [1,0,0,0,0,0|1,0,2]=4 145 B6R1.2 O=C1C=CCN1 23871 [1,0,0,0,0,0|1,0,2]=4 146 B6R1.2 O=C1C=CNN1 23624 [1,0,0,0,0,0|2,0,1]=4 147 B6R1.2 O=C1C=CON1 27643 [1,0,0,0,0,0|2,0,1]=4 148 B6R1.2 O=C1C=CSN1 20292 [1,0,0,0,0,0|2,0,1]=4 149 B6R1.2 O=C1CC=CC1 12654 [1,0,0,0,0,0|1,0,2]=4 150 B6R1.2 O=C1NC=CN1 18114 [1,0,0,0,0,0|2,0,1]=4 151 B6R1.2 OC1=CC=NN1 23482 [1,0,0,0,0,0|2,0,0]=3 152 B6R1.2 OC1CC=CC1 29044 [1,0,0,0,0,0|1,0,2]=4 153 B6R1.2 ON1C=CC=N1 27109 [1,0,0,0,0,0|2,0,0]=3 154 B6R1.2 SC1=CC=CS1 7755 [1,0,0,0,0,0|0,2,0]=3 155 B6R1.2 SC1=NC=CO1 24604 [1,0,0,0,0,0|1,1,0]=3 156 B8R1.1 C#CC1=CC=C(Cl)S1 33779 [0,1,0,0,0,0|1,1,1]=4 157 B8R1.1 CC1=CC(CCl)=NO1 8710 [0,1,0,0,0,0|3,0,0]=4 158 B8R1.1 CC1=CC(CO)=NO1 8686 [0,1,0,0,0,0|2,0,0]=3 159 B8R1.1 CC1=CC=C(C=O)O1 9971 [0,1,0,0,0,0|0,0,2]=3 160 B8R1.1 CC1=CC=C(C=O)S1 5205 [0,1,0,0,0,0|0,1,2]=4 161 B8R1.1 CC1=CC=C(CN)O1 6995 [0,1,0,0,0,0|1,0,0]=2 162 B8R1.1 CC1=CC=C(CO)O1 9804 [0,1,0,0,0,0|0,0,0]=1 163 B8R1.1 CC1=CSC(C#N)=C1 21327 [0,1,0,0,0,0|1,1,1]=4 164 B8R1.1 CC1=NC(CCl)=CS1 15753 [0,1,0,0,0,0|3,0,0]=4 165 B8R1.1 CC1=NOC(CO)=N1 35921 [0,1,0,0,0,0|2,0,0]=3 166 B8R1.1 CCC1=NC(C)=CN1 15974 [0,1,0,0,0,0|3,0,0]=4 167 B8R1.1 CCC1=NC(C)=CS1 9939 [0,1,0,0,0,0|2,1,0]=4 168 B8R1.1 CN1C=C(CO)C=N1 13305 [0,1,0,0,0,0|3,0,0]=4 169 B8R1.1 CN1C=CC(CCl)=N1 23662 [0,1,0,0,0,0|3,0,0]=4 170 B8R1.1 CN1C=CC(CO)=N1 23752 [0,1,0,0,0,0|2,0,0]=3 171 B8R1.1 COC1=CC(N)=NO1 32032 [0,1,0,0,0,0|3,0,0]=4 172 B8R1.1 COC1=CC=C(O)O1 22256 [0,1,0,0,0,0|2,0,0]=3 173 B8R1.1 ClC1=NC(CBr)=CO1 27771 [0,1,0,0,0,0|3,0,0]=4 174 B8R1.1 ClCC1=CN=C(Cl)S1 17773 [0,1,0,0,0,0|2,1,0]=4 175 B8R1.1 ClCC1=CSC(Br)=N1 33352 [0,1,0,0,0,0|3,0,0]=4 176 B8R1.1 N#CC1=CC=C(Br)S1 13799 [0,1,0,0,0,0|1,1,1]=4 177 B8R1.1 NC1=NC(CO)=CS1 8902 [0,1,0,0,0,0|2,0,0]=3 178 B8R1.1 NCC1=CC(Br)=CS1 17856 [0,1,0,0,0,0|1,1,0]=3 179 B8R1.1 NCC1=CN=C(Cl)S1 35681 [0,1,0,0,0,0|2,1,0]=4 180 B8R1.1 Nc1nc(CCl)cs1 8891 [0,1,0,0,0,0|3,0,0]=4 181 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,1,0,0,0,0|0,0,1]=2 182 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,0,0,0|0,0,3]=4 183 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,0,0,0|0,0,3]=4 184 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,0,0,0|0,0,3]=4 185 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,0,0,0|1,0,2]=4 186 B8R1.1 O=CC1=CC(Br)=CO1 3545 [0,1,0,0,0,0|0,0,2]=3 187 B8R1.1 O=CC1=CC(Br)=CS1 5188 [0,1,0,0,0,0|0,1,2]=4 188 B8R1.1 O=CC1=CC=C(Br)O1 27066 [0,1,0,0,0,0|0,0,2]=3 189 B8R1.1 O=CC1=CC=C(Br)S1 10834 [0,1,0,0,0,0|0,1,2]=4 190 B8R1.1 O=CC1=CC=C(Br)S1 16744 [0,1,0,0,0,0|0,1,2]=4 191 B8R1.1 O=CC1=CC=C(Cl)S1 7742 [0,1,0,0,0,0|0,1,2]=4 192 B8R1.1 OCC1=COC(Cl)=N1 23957 [0,1,0,0,0,0|2,0,0]=3 193 B8R1.1 OCC1=NN=C(Cl)S1 18393 [0,1,0,0,0,0|2,1,0]=4 194 B8R1.7 CC(=O)C1=CC=CN1 20915 [0,1,0,0,0,0|1,0,2]=4 195 B8R1.7 CC(=O)C1=CC=CO1 6939 [0,1,0,0,0,0|0,0,2]=3 196 B8R1.7 CC(=O)C1=CC=CS1 5172 [0,1,0,0,0,0|0,1,2]=4 197 B8R1.7 CC(=O)C1=NC=CO1 23008 [0,1,0,0,0,0|1,0,2]=4 198 B8R1.7 CC(C)=C1C=CC=C1 35011 [0,1,0,0,0,0|2,0,1]=4 199 B8R1.7 CC(C)C1=NC=CN1 15977 [0,1,0,0,0,0|3,0,0]=4 200 B8R1.7 CC(C)C1=NNC=C1 11026 [0,1,0,0,0,0|3,0,0]=4 201 B8R1.7 CC(O)[C-]1C=CC=C1 35557 [0,1,0,0,0,0|1,0,1]=3 202 B8R1.7 NC(=S)C1=CC=CS1 32072 [0,1,0,0,0,0|0,2,1]=4 203 B8R1.7 O=C(Cl)C1=CC=CO1 19997 [0,1,0,0,0,0|0,0,2]=3 204 B8R1.7 O=C(Cl)C1=CC=CS1 5166 [0,1,0,0,0,0|0,1,2]=4 205 B8R1.7 O=C(O)C1=CC=CN1 15698 [0,1,0,0,0,0|1,0,1]=3 206 B8R1.7 O=C(O)C1=CC=CO1 6946 [0,1,0,0,0,0|0,0,1]=2 207 B8R1.7 O=C(O)C1=CC=CS1 5157 [0,1,0,0,0,0|0,1,1]=3 208 B8R1.7 O=C(O)C1=CC=NN1 12935 [0,1,0,0,0,0|2,0,1]=4 209 B8R1.7 O=C(O)C1=CC=NN1 35926 [0,1,0,0,0,0|2,0,1]=4 210 B8R1.7 O=C(O)C1=CC=NO1 8643 [0,1,0,0,0,0|1,0,1]=3 211 B8R1.7 O=C(O)C1=CC=NS1 30427 [0,1,0,0,0,0|1,1,1]=4 212 B8R1.7 O=C(O)C1=CN=CN1 9003 [0,1,0,0,0,0|2,0,1]=4 213 B8R1.7 O=C(O)C1=CN=CS1 14533 [0,1,0,0,0,0|1,1,1]=4 214 B8R1.7 O=C(O)C1=CNC=C1 8345 [0,1,0,0,0,0|2,0,1]=4 215 B8R1.7 O=C(O)C1=COC=C1 6945 [0,1,0,0,0,0|2,0,1]=4 216 B8R1.7 O=C(O)C1=COC=N1 11025 [0,1,0,0,0,0|2,0,1]=4 217 B8R1.7 O=C(O)C1=CSC=C1 7735 [0,1,0,0,0,0|2,0,1]=4 218 B8R1.7 O=C(O)C1=CSC=N1 35764 [0,1,0,0,0,0|2,0,1]=4 219 B8R1.7 O=C(O)C1=NC=CN1 25373 [0,1,0,0,0,0|2,0,1]=4 220 B8R1.7 O=C(O)C1=NC=CS1 16257 [0,1,0,0,0,0|1,1,1]=4 221 B8R1.7 O=C(O)C1=NOC=C1 12341 [0,1,0,0,0,0|2,0,1]=4 222 B8R1.7 O=C(O)C1=NSC=C1 22100 [0,1,0,0,0,0|2,0,1]=4 223 B8R1.7 O=C(O)[C-]1C=CC=C1 10724 [0,1,0,0,0,0|1,0,2]=4 224 B8R1.7 O=C([O-])C1=CC=CS1 32366 [0,1,0,0,0,0|0,1,2]=4 225 B8R1.7 O=[N+]([O-])C1=CC=CS1 5570 [0,1,0,0,0,0|1,1,1]=4 226 B8R1.7 OB(O)C1=CC=CO1 2182 [0,1,0,0,0,0|1,0,0]=2 227 B8R1.7 OB(O)C1=CC=CS1 1883 [0,1,0,0,0,0|1,1,0]=3 228 B8R1.7 OB(O)C1=CC=C[Se]1 17394 [0,1,0,0,0,0|1,1,0]=3 229 B8R1.7 OB(O)C1=CC=NO1 21342 [0,1,0,0,0,0|2,0,0]=3 230 B8R1.7 OB(O)C1=CNC=C1 23546 [0,1,0,0,0,0|3,0,0]=4 231 B8R1.7 OB(O)C1=COC=C1 6439 [0,1,0,0,0,0|3,0,0]=4 232 B8R1.7 OB(O)C1=CSC=C1 1884 [0,1,0,0,0,0|3,0,0]=4 233 B8R1.7 OB(O)C1=CSC=N1 23536 [0,1,0,0,0,0|3,0,0]=4 234 B8R1.7 OB(O)C1=NC=CN1 15788 [0,1,0,0,0,0|3,0,0]=4 235 B8R1.7 OB(O)C1=NC=CN1 7878 [0,1,0,0,0,0|3,0,0]=4 236 B8R1.7 OB(O)C1=NC=CS1 20278 [0,1,0,0,0,0|2,1,0]=4 237 B8R1.7 OB(O)C1=NNC=C1 8534 [0,1,0,0,0,0|3,0,0]=4 238 B8R1.7 OB(O)c1ncco1 24188 [0,1,0,0,0,0|2,0,0]=3 239 B8R1.8 CCCC1=NC=CN1 15976 [0,1,0,0,0,0|3,0,0]=4 240 B8R1.8 CCOC1=NC=CS1 9943 [0,1,0,0,0,0|2,1,0]=4 241 B8R1.8 CNCC1=CC=CS1 22897 [0,1,0,0,0,0|1,1,0]=3 242 B8R1.8 CNCC1=NNC=C1 14335 [0,1,0,0,0,0|3,0,0]=4 243 B8R1.8 COCN1C=CN=C1 34774 [0,1,0,0,0,0|3,0,0]=4 244 B8R1.8 Cl[Mg]CC1=CC=CO1 2072 [0,1,0,0,0,0|1,0,0]=2 245 B8R1.8 N#CCC1=CC=CS1 5590 [0,1,0,0,0,0|1,1,0]=3 246 B8R1.8 N#CCC1=CSC=C1 8862 [0,1,0,0,0,0|3,0,0]=4 247 B8R1.8 N#CCN1C=CC=N1 23696 [0,1,0,0,0,0|3,0,0]=4 248 B8R1.8 NCCC1=CC=CS1 5579 [0,1,0,0,0,0|1,1,0]=3 249 B8R1.8 NCCC1=CC=CS1 8859 [0,1,0,0,0,0|1,1,0]=3 250 B8R1.8 NCCC1=CNC=N1 9893 [0,1,0,0,0,0|3,0,0]=4 251 B8R1.8 NCCC1=CSC=C1 14605 [0,1,0,0,0,0|3,0,0]=4 252 B8R1.8 NCCC1=CSC=C1 24381 [0,1,0,0,0,0|3,0,0]=4 253 B8R1.8 NCCC1=NC=CN1 24954 [0,1,0,0,0,0|3,0,0]=4 254 B8R1.8 O=CCC1=CC=NO1 24239 [0,1,0,0,0,0|1,0,1]=3 255 B8R1.8 O=CCC1=NOC=C1 24240 [0,1,0,0,0,0|2,0,1]=4 256 B8R1.8 OCCC1=CC=CS1 5581 [0,1,0,0,0,0|0,1,0]=2 257 B8R1.8 OCCC1=CNN=C1 7849 [0,1,0,0,0,0|3,0,0]=4 258 B8R1.8 OCCC1=CSC=C1 20415 [0,1,0,0,0,0|2,0,0]=3 259 B8R1.8 OCCN1C=CN=C1 7607 [0,1,0,0,0,0|3,0,0]=4 260 B8R1.8 O\N=C\C1=CC=CS1 14034 [0,1,0,0,0,0|0,1,1]=3 261 B8R1.11 CC1=C(C=O)SC=C1 5183 [0,1,0,0,0,0|0,1,2]=4 262 B8R1.11 CC1=C(C=O)SC=C1 9495 [0,1,0,0,0,0|0,1,2]=4 263 B8R1.11 CC1=C(CO)N=CN1 7608 [0,1,0,0,0,0|2,0,0]=3 264 B8R1.11 CC1=C(CO)NC=N1 21058 [0,1,0,0,0,0|2,0,0]=3 265 B8R1.11 CN1C=CC=C1C=O 9617 [0,1,0,0,0,0|1,0,2]=4 266 B8R1.11 CN1C=CN=C1CO 9047 [0,1,0,0,0,0|2,0,0]=3 267 B8R1.11 CN1C=NC=C1CO 8983 [0,1,0,0,0,0|2,0,0]=3 268 B8R1.11 CN1C=NN=C1CO 24630 [0,1,0,0,0,0|3,0,0]=4 269 B8R1.11 CN1N=CN=C1CO 22623 [0,1,0,0,0,0|3,0,0]=4 270 B8R1.11 ClC1=C(CBr)C=CS1 5202 [0,1,0,0,0,0|3,0,0]=4 271 B8R1.11 ClCC1=C(Cl)SC=C1 5200 [0,1,0,0,0,0|3,0,0]=4 272 B8R1.11 N#CC1=C(Br)C=CS1 25982 [0,1,0,0,0,0|1,1,1]=4 273 B8R1.11 N#CC1=C(Cl)C=CS1 5447 [0,1,0,0,0,0|1,1,1]=4 274 B8R1.11 N#CC1=CC=CN1N 17833 [0,1,0,0,0,0|2,0,1]=4 275 B8R1.11 NCC1=C(Br)SC=C1 5276 [0,1,0,0,0,0|3,0,0]=4 276 B8R1.11 O=CC1=C(Br)C=CO1 7803 [0,1,0,0,0,0|0,0,2]=3 277 B8R1.11 O=CC1=C(Br)C=CS1 5327 [0,1,0,0,0,0|0,1,2]=4 278 B8R1.11 O=CC1=C(Cl)C=CS1 21836 [0,1,0,0,0,0|0,1,2]=4 279 B8R1.11 OCC1=C(Br)SC=C1 22131 [0,1,0,0,0,0|2,0,0]=3 280 B6R0.6 CCC\C=C\CO 18917 [0,0,1,0,0,0|1,0,2]=4 281 B6R0.6 C\C=C\C=C\CO 13747 [0,0,1,0,0,0|1,0,0]=2 282 B8R1.2 BrCC1=CC=CC=C1 13143 [0,0,0,0,0,1|2,0,0]=3 283 B8R1.2 BrCC1=CC=CN=C1 17664 [0,0,0,0,0,1|2,0,0]=3 284 B8R1.2 BrCC1=NC=NC=C1 23940 [0,0,0,0,0,1|2,0,0]=3 285 B8R1.2 C#CC1=CC=CC=C1 15340 [0,0,0,0,0,1|2,0,1]=4 286 B8R1.2 C#CC1=CC=CN=C1 16106 [0,0,0,0,0,1|2,0,1]=4 287 B8R1.2 C#CC1=CC=NC=C1 19527 [0,0,0,0,0,1|2,0,1]=4 288 B8R1.2 C=CC1=NC=CC=C1 23910 [0,0,0,0,0,1|2,0,1]=4 289 B8R1.2 CCC1=NC=NC=C1 23618 [0,0,0,0,0,1|2,0,0]=3 290 B8R1.2 CNC1=CC=CN=C1 14983 [0,0,0,0,0,1|3,0,0]=4 291 B8R1.2 CNC1=CC=NC=C1 12915 [0,0,0,0,0,1|3,0,0]=4 292 B8R1.2 COC1=CC=CC=C1 12830 [0,0,0,0,0,1|3,0,0]=4 293 B8R1.2 COC1=CC=CC=C1 17272 [0,0,0,0,0,1|3,0,0]=4 294 B8R1.2 COC1=CC=CN=C1 15370 [0,0,0,0,0,1|3,0,0]=4 295 B8R1.2 COC1=CC=NC=C1 2585 [0,0,0,0,0,1|3,0,0]=4 296 B8R1.2 COC1=NC=CC=C1 13201 [0,0,0,0,0,1|3,0,0]=4 297 B8R1.2 COC1=NC=CN=C1 8605 [0,0,0,0,0,1|3,0,0]=4 298 B8R1.2 COC1=NC=NC=C1 21029 [0,0,0,0,0,1|3,0,0]=4 299 B8R1.2 CSC1=CC=CC=C1 10578 [0,0,0,0,0,1|3,0,0]=4 300 B8R1.2 CSC1=NC=CC=C1 35938 [0,0,0,0,0,1|3,0,0]=4 301 B8R1.2 CSC1=NC=CN=C1 8604 [0,0,0,0,0,1|3,0,0]=4 302 B8R1.2 ClCC1=CC=CN=C1 9217 [0,0,0,0,0,1|2,0,0]=3 303 B8R1.2 ClCC1=CC=NC=C1 15905 [0,0,0,0,0,1|2,0,0]=3 304 B8R1.2 ClCC1=NC=CC=C1 16732 [0,0,0,0,0,1|2,0,0]=3 305 B8R1.2 ClCC1=NC=CC=C1 36036 [0,0,0,0,0,1|2,0,0]=3 306 B8R1.2 ClCC1=NC=CC=N1 21458 [0,0,0,0,0,1|2,0,0]=3 307 B8R1.2 ClCC1=NC=CC=N1 24800 [0,0,0,0,0,1|2,0,0]=3 308 B8R1.2 ClCC1=NC=CN=C1 32160 [0,0,0,0,0,1|2,0,0]=3 309 B8R1.2 N#CC1=CC=CN=C1 11233 [0,0,0,0,0,1|2,0,1]=4 310 B8R1.2 N#CC1=CC=NC=C1 11155 [0,0,0,0,0,1|2,0,1]=4 311 B8R1.2 N#CC1=NC=CC=C1 6007 [0,0,0,0,0,1|2,0,1]=4 312 B8R1.2 N#CC1=NC=CC=N1 7042 [0,0,0,0,0,1|2,0,1]=4 313 B8R1.2 N#CC1=NC=CN=C1 8603 [0,0,0,0,0,1|2,0,1]=4 314 B8R1.2 N#CC1=NC=NC=C1 21035 [0,0,0,0,0,1|2,0,1]=4 315 B8R1.2 N#Cc1ccccc1 25507 [0,0,0,0,0,1|2,0,1]=4 316 B8R1.2 NCC1=CC=CC=C1 25530 [0,0,0,0,0,1|2,0,0]=3 317 B8R1.2 NCC1=CC=CN=C1 11140 [0,0,0,0,0,1|2,0,0]=3 318 B8R1.2 NCC1=CC=NC=C1 12407 [0,0,0,0,0,1|2,0,0]=3 319 B8R1.2 NCC1=NC=CC=C1 11142 [0,0,0,0,0,1|2,0,0]=3 320 B8R1.2 NCC1=NC=CC=N1 26329 [0,0,0,0,0,1|2,0,0]=3 321 B8R1.2 NCC1=NC=CN=C1 17822 [0,0,0,0,0,1|2,0,0]=3 322 B8R1.2 NNC1=CC=CC=C1 22925 [0,0,0,0,0,1|3,0,0]=4 323 B8R1.2 NNC1=CC=NC=C1 16313 [0,0,0,0,0,1|3,0,0]=4 324 B8R1.2 NNC1=NC=CC=C1 22630 [0,0,0,0,0,1|3,0,0]=4 325 B8R1.2 NNC1=NC=CN=C1 18786 [0,0,0,0,0,1|3,0,0]=4 326 B8R1.2 O=CC1=CC=CN=C1 1124 [0,0,0,0,0,1|1,0,2]=4 327 B8R1.2 O=CC1=CC=CN=N1 23311 [0,0,0,0,0,1|1,0,2]=4 328 B8R1.2 O=CC1=CC=NC=C1 11745 [0,0,0,0,0,1|1,0,2]=4 329 B8R1.2 O=CC1=NC=CC=C1 11741 [0,0,0,0,0,1|1,0,2]=4 330 B8R1.2 O=CC1=NC=CC=N1 23190 [0,0,0,0,0,1|1,0,2]=4 331 B8R1.2 O=CC1=NC=CN=C1 32140 [0,0,0,0,0,1|1,0,2]=4 332 B8R1.2 OCC1=CC=CN=C1 11736 [0,0,0,0,0,1|1,0,0]=2 333 B8R1.2 OCC1=CC=NC=C1 11738 [0,0,0,0,0,1|1,0,0]=2 334 B8R1.2 OCC1=CN=CN=C1 9758 [0,0,0,0,0,1|2,0,0]=3 335 B8R1.2 OCC1=NC=CC=C1 9301 [0,0,0,0,0,1|1,0,0]=2 336 B8R1.2 OCC1=NC=CC=N1 9757 [0,0,0,0,0,1|1,0,0]=2 337 B8R1.2 OCC1=NC=CN=C1 32128 [0,0,0,0,0,1|1,0,0]=2 338 B8R1.2 OCC1=NC=NC=C1 9756 [0,0,0,0,0,1|1,0,0]=2 339 B8R1.2 OCC1CCC=CO1 9703 [0,0,0,0,0,1|0,0,2]=3 340 B8R1.2 SCC1=CC=CC=C1 6835 [0,0,0,0,0,1|1,1,0]=3 341 B8R1.2 SCC1=CC=CN=C1 25049 [0,0,0,0,0,1|1,1,0]=3 342 B8R1.2 SCC1=CC=NC=C1 25053 [0,0,0,0,0,1|1,1,0]=3 343 B8R1.2 SCC1=NC=CC=C1 25013 [0,0,0,0,0,1|1,1,0]=3 344 B8R1.2 SCC1=NC=CN=C1 32116 [0,0,0,0,0,1|1,1,0]=3 345 B5R0.1 C=CCB(O)O 24067 [1,0,1,0,0,0|1,0,1]=4 346 B5R0.1 CC(C)=CC=O 3075 [1,0,1,0,0,0|2,0,0]=4 347 B5R0.1 C\C=C\B(O)O 6022 [1,0,1,0,0,0|1,0,1]=4 348 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,1,0,0,0|1,0,1]=4 349 B5R0.1 O=C(O)\C=C\I 11671 [1,0,1,0,0,0|1,0,1]=4 350 B5R0.2 C=COCCCl 17316 [1,0,1,0,0,0|1,0,1]=4 351 B5R0.2 OC\C=C\CCl 29079 [1,0,1,0,0,0|1,0,1]=4 352 B5R0.2 OC\C=C\CO 13982 [1,0,1,0,0,0|0,0,1]=3 353 B5R0.2 O\C=C\CCO 35113 [1,0,1,0,0,0|0,0,1]=3 354 B5R0.3 C=CC(=O)CBr 13741 [1,0,1,0,0,0|1,0,1]=4 355 B5R0.3 C=CC(=O)CO 32353 [1,0,1,0,0,0|0,0,1]=3 356 B5R0.3 C=C[C@H](O)CO 19971 [1,0,1,0,0,0|0,0,1]=3 357 B5R0.3 O=CC(O)CO 13962 [1,0,1,0,0,0|1,0,1]=4 358 B5R0.3 O=C[C@@H](O)CO 6339 [1,0,1,0,0,0|1,0,1]=4 359 B5R0.3 O=C[C@@H](O)CO 6340 [1,0,1,0,0,0|1,0,1]=4 360 B5R0.3 O=C[C@H](O)CO 6338 [1,0,1,0,0,0|1,0,1]=4 361 B5R1.1 C1=CCOC1 3987 [2,0,0,0,0,0|0,0,2]=4 362 B5R1.1 C1=CNC=C1 16729 [2,0,0,0,0,0|1,0,0]=3 363 B5R1.1 C1=CNC=N1 26201 [2,0,0,0,0,0|2,0,0]=4 364 B5R1.1 C1=CNN=C1 21409 [2,0,0,0,0,0|2,0,0]=4 365 B5R1.1 C1=COC=N1 8626 [2,0,0,0,0,0|1,0,0]=3 366 B5R1.1 C1=COCC1 12854 [2,0,0,0,0,0|0,0,2]=4 367 B5R1.1 C1=CON=C1 8623 [2,0,0,0,0,0|1,0,0]=3 368 B5R1.1 C1=CSC=C1 26881 [2,0,0,0,0,0|0,1,0]=3 369 B5R1.1 C1=CSN=C1 24709 [2,0,0,0,0,0|1,1,0]=4 370 B5R1.1 C1=C[CH-]C=C1 16015 [2,0,0,0,0,0|1,0,0]=3 371 B5R1.1 C1=C[CH-]C=C1 29400 [2,0,0,0,0,0|1,0,0]=3 372 B5R1.1 C1=C[CH-]C=C1 35636 [2,0,0,0,0,0|1,0,0]=3 373 B7R0.4 CCO\C=C\C(=O)O 20958 [0,1,1,0,0,0|2,0,0]=4 374 B7R1.2 BrC1=CC=C(Br)O1 20252 [1,1,0,0,0,0|1,0,0]=3 375 B7R1.2 BrC1=CC=C(Br)S1 5512 [1,1,0,0,0,0|1,1,0]=4 376 B7R1.2 BrC1=COC(Br)=C1 15732 [1,1,0,0,0,0|1,0,0]=3 377 B7R1.2 BrC1=CSC(Br)=C1 1908 [1,1,0,0,0,0|1,1,0]=4 378 B7R1.2 CC1=CC(=O)CC1 25608 [1,1,0,0,0,0|1,0,1]=4 379 B7R1.2 CC1=CC(Br)=CS1 5261 [1,1,0,0,0,0|0,1,0]=3 380 B7R1.2 CC1=CC(Br)=NN1 23660 [1,1,0,0,0,0|2,0,0]=4 381 B7R1.2 CC1=CC(Br)=NO1 22265 [1,1,0,0,0,0|1,0,0]=3 382 B7R1.2 CC1=CC(C)=NN1 13256 [1,1,0,0,0,0|2,0,0]=4 383 B7R1.2 CC1=CC(C)=NO1 8641 [1,1,0,0,0,0|1,0,0]=3 384 B7R1.2 CC1=CC(N)=NN1 9406 [1,1,0,0,0,0|2,0,0]=4 385 B7R1.2 CC1=CC(N)=NO1 8646 [1,1,0,0,0,0|1,0,0]=3 386 B7R1.2 CC1=CC(O)=NO1 8647 [1,1,0,0,0,0|1,0,0]=3 387 B7R1.2 CC1=CC=C(Br)O1 36047 [1,1,0,0,0,0|0,0,0]=2 388 B7R1.2 CC1=CC=C(Br)S1 5193 [1,1,0,0,0,0|0,1,0]=3 389 B7R1.2 CC1=CC=C(C)S1 5194 [1,1,0,0,0,0|0,1,0]=3 390 B7R1.2 CC1=CC=C(Cl)S1 5197 [1,1,0,0,0,0|0,1,0]=3 391 B7R1.2 CC1=CC=C(I)S1 7417 [1,1,0,0,0,0|0,1,0]=3 392 B7R1.2 CC1=CC=C(O)O1 22254 [1,1,0,0,0,0|0,0,0]=2 393 B7R1.2 CC1=CCC(=O)O1 16859 [1,1,0,0,0,0|0,0,1]=3 394 B7R1.2 CC1=CN(C)C=N1 16470 [1,1,0,0,0,0|2,0,0]=4 395 B7R1.2 CC1=CN(C)N=C1 20859 [1,1,0,0,0,0|2,0,0]=4 396 B7R1.2 CC1=CN=C(Br)S1 20436 [1,1,0,0,0,0|1,1,0]=4 397 B7R1.2 CC1=CN=C(Cl)S1 26055 [1,1,0,0,0,0|1,1,0]=4 398 B7R1.2 CC1=CN=C(N)S1 9924 [1,1,0,0,0,0|1,1,0]=4 399 B7R1.2 CC1=CNC(C)=C1 24003 [1,1,0,0,0,0|1,0,0]=3 400 B7R1.2 CC1=CNC(C)=N1 18587 [1,1,0,0,0,0|2,0,0]=4 401 B7R1.2 CC1=COC(C)=N1 8635 [1,1,0,0,0,0|1,0,0]=3 402 B7R1.2 CC1=COC(O)=C1 22255 [1,1,0,0,0,0|0,0,0]=2 403 B7R1.2 CC1=CSC(C)=N1 9937 [1,1,0,0,0,0|1,1,0]=4 404 B7R1.2 CC1=CSC(N)=N1 9925 [1,1,0,0,0,0|2,0,0]=4 405 B7R1.2 CC1=NC(Br)=CN1 7595 [1,1,0,0,0,0|2,0,0]=4 406 B7R1.2 CC1=NC(I)=CN1 25227 [1,1,0,0,0,0|2,0,0]=4 407 B7R1.2 CC1=NC(I)=CS1 32433 [1,1,0,0,0,0|1,1,0]=4 408 B7R1.2 CC1=NC(N)=NO1 17116 [1,1,0,0,0,0|2,0,0]=4 409 B7R1.2 CC1=NC=C(Br)S1 24165 [1,1,0,0,0,0|1,1,0]=4 410 B7R1.2 CC1=NC=C(I)S1 27982 [1,1,0,0,0,0|1,1,0]=4 411 B7R1.2 CC1=NN(C)C=C1 9119 [1,1,0,0,0,0|2,0,0]=4 412 B7R1.2 CC1=NOC(Br)=C1 22269 [1,1,0,0,0,0|2,0,0]=4 413 B7R1.2 CC1=NSC(Br)=C1 22268 [1,1,0,0,0,0|2,0,0]=4 414 B7R1.2 CC1=NSC(N)=C1 9737 [1,1,0,0,0,0|2,0,0]=4 415 B7R1.2 CN1C=C(Br)C=N1 16867 [1,1,0,0,0,0|2,0,0]=4 416 B7R1.2 CN1C=C(I)C=N1 24346 [1,1,0,0,0,0|2,0,0]=4 417 B7R1.2 CN1C=C(N)C=N1 32367 [1,1,0,0,0,0|2,0,0]=4 418 B7R1.2 CN1C=C(N)C=N1 35967 [1,1,0,0,0,0|2,0,0]=4 419 B7R1.2 CN1C=CC(Br)=N1 36082 [1,1,0,0,0,0|2,0,0]=4 420 B7R1.2 CN1C=CC(I)=N1 27823 [1,1,0,0,0,0|2,0,0]=4 421 B7R1.2 CN1C=CC(N)=N1 9118 [1,1,0,0,0,0|2,0,0]=4 422 B7R1.2 ClC1=CC=C(Br)S1 5279 [1,1,0,0,0,0|1,1,0]=4 423 B7R1.2 ClC1=CC=C(Cl)S1 5521 [1,1,0,0,0,0|1,1,0]=4 424 B7R1.2 ClC1=CC=C(I)S1 34437 [1,1,0,0,0,0|1,1,0]=4 425 B7R1.2 IC1=CC=C(I)S1 5529 [1,1,0,0,0,0|1,1,0]=4 426 B7R1.2 NC1=NNC(O)=C1 11239 [1,1,0,0,0,0|2,0,0]=4 427 B7R1.2 NC1=NNC(O)=C1 16906 [1,1,0,0,0,0|2,0,0]=4 428 B7R1.2 O=C1C=C(O)CO1 21770 [1,1,0,0,0,0|0,0,2]=4 429 B7R1.2 O=C1C=CC(=O)O1 16845 [1,1,0,0,0,0|0,0,1]=3 430 B7R1.2 O=C1C=CC(O)C1 27265 [1,1,0,0,0,0|1,0,1]=4 431 B7R1.2 O=C1C=CC(O)O1 25366 [1,1,0,0,0,0|0,0,1]=3 432 B7R1.2 OC1=CC=C(O)O1 22253 [1,1,0,0,0,0|0,0,0]=2 433 B7R1.4 BrC1=C(Br)SC=C1 5511 [1,1,0,0,0,0|1,1,0]=4 434 B7R1.4 CC1=C(Br)N=CN1 9011 [1,1,0,0,0,0|2,0,0]=4 435 B7R1.4 CC1=C(Br)SC=C1 5191 [1,1,0,0,0,0|1,1,0]=4 436 B7R1.4 CC1=C(C)NC=N1 18123 [1,1,0,0,0,0|2,0,0]=4 437 B7R1.4 CC1=C(C)NC=N1 8044 [1,1,0,0,0,0|2,0,0]=4 438 B7R1.4 CC1=C(C)SC=C1 7751 [1,1,0,0,0,0|0,1,0]=3 439 B7R1.4 CC1=C(C)SC=N1 9938 [1,1,0,0,0,0|1,1,0]=4 440 B7R1.4 CC1=C(Cl)SC=C1 5164 [1,1,0,0,0,0|1,1,0]=4 441 B7R1.4 CC1=C(I)N=CN1 35177 [1,1,0,0,0,0|2,0,0]=4 442 B7R1.4 CC1=C(N)ON=C1 19884 [1,1,0,0,0,0|2,0,0]=4 443 B7R1.4 CC1=C(S)C=CO1 7060 [1,1,0,0,0,0|0,0,0]=2 444 B7R1.4 CC1=C(S)C=CO1 9968 [1,1,0,0,0,0|0,0,0]=2 445 B7R1.4 CC1=CC=NN1C 9121 [1,1,0,0,0,0|2,0,0]=4 446 B7R1.4 CC1=CNN=C1C 36259 [1,1,0,0,0,0|2,0,0]=4 447 B7R1.4 CC1=COC=C1C 15014 [1,1,0,0,0,0|2,0,0]=4 448 B7R1.4 CC1=CSC=C1Br 21832 [1,1,0,0,0,0|2,0,0]=4 449 B7R1.4 CC1=NC=CN1C 15975 [1,1,0,0,0,0|2,0,0]=4 450 B7R1.4 CC1=NNC=C1Br 22533 [1,1,0,0,0,0|2,0,0]=4 451 B7R1.4 CC1=NNC=C1I 12661 [1,1,0,0,0,0|2,0,0]=4 452 B7R1.4 CN1N=CC=C1Br 23726 [1,1,0,0,0,0|2,0,0]=4 453 B7R1.4 CN1N=CC=C1N 9123 [1,1,0,0,0,0|2,0,0]=4 454 B7R1.4 ClC1=C(Br)C=CS1 5259 [1,1,0,0,0,0|1,1,0]=4 455 B7R1.4 ClC1=C(Br)SC=C1 33539 [1,1,0,0,0,0|1,1,0]=4 456 B7R1.4 ClC1=C(Cl)SC=C1 15351 [1,1,0,0,0,0|1,1,0]=4 457 B7R1.4 OC1=C(O)OC=C1 22257 [1,1,0,0,0,0|0,0,0]=2 458 B9R1.1 BrCC1=CC=C(Br)C=C1 7460 [0,1,0,0,0,1|2,0,0]=4 459 B9R1.1 BrCC1=CC=C(I)C=C1 3557 [0,1,0,0,0,1|2,0,0]=4 460 B9R1.1 CC1=CC=C(CN)C=C1 10199 [0,1,0,0,0,1|2,0,0]=4 461 B9R1.1 CC1=CC=C(CO)C=N1 27403 [0,1,0,0,0,1|1,0,0]=3 462 B9R1.1 CCC1=CC=C(Br)C=C1 3772 [0,1,0,0,0,1|2,0,0]=4 463 B9R1.1 CCC1=CC=C(C)C=C1 21843 [0,1,0,0,0,1|2,0,0]=4 464 B9R1.1 CCC1=CC=C(I)C=C1 3877 [0,1,0,0,0,1|2,0,0]=4 465 B9R1.1 CCC1=CC=C(N)C=C1 26342 [0,1,0,0,0,1|2,0,0]=4 466 B9R1.1 CCC1=CC=C(O)C=C1 3874 [0,1,0,0,0,1|2,0,0]=4 467 B9R1.1 CCC1=CC=C(S)C=C1 6813 [0,1,0,0,0,1|2,0,0]=4 468 B9R1.1 CCC1=CN=C(Br)C=N1 34496 [0,1,0,0,0,1|2,0,0]=4 469 B9R1.1 CCC1=CN=C(C)C=C1 10482 [0,1,0,0,0,1|2,0,0]=4 470 B9R1.1 CCC1=CN=C(C)C=C1 18256 [0,1,0,0,0,1|2,0,0]=4 471 B9R1.1 CCC1=NC=C(Br)C=C1 16886 [0,1,0,0,0,1|2,0,0]=4 472 B9R1.1 CCC1=NC=C(Br)C=N1 27970 [0,1,0,0,0,1|2,0,0]=4 473 B9R1.1 CCC1=NC=C(N)C=C1 25855 [0,1,0,0,0,1|2,0,0]=4 474 B9R1.1 CCc1ccc(F)cc1 22752 [0,1,0,0,0,1|2,0,0]=4 475 B9R1.1 ClC1=CC=C(CBr)C=C1 36109 [0,1,0,0,0,1|2,0,0]=4 476 B9R1.1 ClCC1=CC=C(Br)C=C1 2478 [0,1,0,0,0,1|2,0,0]=4 477 B9R1.1 ClCC1=CC=C(Cl)C=C1 5797 [0,1,0,0,0,1|2,0,0]=4 478 B9R1.1 ClCC1=CC=C(Cl)N=N1 32248 [0,1,0,0,0,1|2,0,0]=4 479 B9R1.1 ClCC1=CN=C(Cl)C=C1 9210 [0,1,0,0,0,1|2,0,0]=4 480 B9R1.1 ClCC1=NC=C(Br)C=N1 23535 [0,1,0,0,0,1|2,0,0]=4 481 B9R1.1 ClCC1=NC=C(Cl)C=C1 24106 [0,1,0,0,0,1|2,0,0]=4 482 B9R1.1 FC1=CC=C(CBr)C=C1 7354 [0,1,0,0,0,1|2,0,0]=4 483 B9R1.1 FC1=CC=C(CCl)C=C1 8864 [0,1,0,0,0,1|2,0,0]=4 484 B9R1.1 FC1=CC=C(CS)C=C1 6855 [0,1,0,0,0,1|1,1,0]=4 485 B9R1.1 NC1=CC=C(CBr)C=C1 26393 [0,1,0,0,0,1|2,0,0]=4 486 B9R1.1 NC1=CC=C(CO)C=C1 7480 [0,1,0,0,0,1|1,0,0]=3 487 B9R1.1 NC1=CC=C(CO)C=N1 18913 [0,1,0,0,0,1|1,0,0]=3 488 B9R1.1 NCC1=CC=C(Br)C=C1 23806 [0,1,0,0,0,1|2,0,0]=4 489 B9R1.1 NCC1=CC=C(Br)C=C1 3751 [0,1,0,0,0,1|2,0,0]=4 490 B9R1.1 NCC1=CC=C(Cl)C=C1 9028 [0,1,0,0,0,1|2,0,0]=4 491 B9R1.1 NCC1=CC=C(Cl)N=C1 24215 [0,1,0,0,0,1|2,0,0]=4 492 B9R1.1 NCC1=CC=C(F)C=C1 3408 [0,1,0,0,0,1|2,0,0]=4 493 B9R1.1 NCC1=CC=C(F)C=C1 4420 [0,1,0,0,0,1|2,0,0]=4 494 B9R1.1 NCC1=CC=C(I)C=C1 3304 [0,1,0,0,0,1|2,0,0]=4 495 B9R1.1 NCC1=CC=C(N)C=C1 5803 [0,1,0,0,0,1|2,0,0]=4 496 B9R1.1 NCC1=CC=C(O)C=C1 26036 [0,1,0,0,0,1|2,0,0]=4 497 B9R1.1 NCC1=CN=C(Cl)C=C1 1255 [0,1,0,0,0,1|2,0,0]=4 498 B9R1.1 NCC1=CN=C(Cl)C=C1 15212 [0,1,0,0,0,1|2,0,0]=4 499 B9R1.1 NCC1=CNC(=O)C=C1 19427 [0,1,0,0,0,1|2,0,0]=4 500 B9R1.1 NCC1=NC=C(Br)C=C1 29009 [0,1,0,0,0,1|2,0,0]=4 501 B9R1.1 OCC1=CC=C(Br)C=C1 3748 [0,1,0,0,0,1|1,0,0]=3 502 B9R1.1 OCC1=CC=C(Cl)C=C1 3627 [0,1,0,0,0,1|1,0,0]=3 503 B9R1.1 OCC1=CC=C(F)C=C1 3487 [0,1,0,0,0,1|1,0,0]=3 504 B9R1.1 OCC1=CC=C(F)N=C1 17062 [0,1,0,0,0,1|1,0,0]=3 505 B9R1.1 OCC1=CC=C(I)C=C1 4081 [0,1,0,0,0,1|1,0,0]=3 506 B9R1.1 OCC1=CC=C(O)C=C1 29320 [0,1,0,0,0,1|1,0,0]=3 507 B9R1.1 OCC1=CC=C(S)C=C1 6879 [0,1,0,0,0,1|1,0,0]=3 508 B9R1.1 OCC1=CN=C(Cl)C=C1 12920 [0,1,0,0,0,1|1,0,0]=3 509 B9R1.1 OCC1=NC=C(Br)C=C1 12387 [0,1,0,0,0,1|1,0,0]=3 510 B9R1.1 OCC1=NC=C(Br)C=C1 14780 [0,1,0,0,0,1|1,0,0]=3 511 B9R1.1 OCC1=NC=C(Br)C=C1 7710 [0,1,0,0,0,1|1,0,0]=3 512 B9R1.1 OCC1=NC=C(Cl)N=C1 23492 [0,1,0,0,0,1|1,0,0]=3 513 B9R1.1 SCC1=CC=C(Br)C=C1 6868 [0,1,0,0,0,1|1,1,0]=4 514 B9R1.1 SCC1=CC=C(Cl)C=C1 6838 [0,1,0,0,0,1|1,1,0]=4 515 B9R1.2 BrCC1=CC(Br)=CC=C1 3029 [0,1,0,0,0,1|2,0,0]=4 516 B9R1.2 BrCC1=CC(I)=CC=C1 28805 [0,1,0,0,0,1|2,0,0]=4 517 B9R1.2 CC1=CC=CC(CBr)=N1 22577 [0,1,0,0,0,1|2,0,0]=4 518 B9R1.2 CC1=CC=CC(CCl)=N1 22531 [0,1,0,0,0,1|2,0,0]=4 519 B9R1.2 CC1=CC=CC(CCl)=N1 22536 [0,1,0,0,0,1|2,0,0]=4 520 B9R1.2 CC1=CC=CC(CF)=C1 28809 [0,1,0,0,0,1|2,0,0]=4 521 B9R1.2 CC1=CC=CC(CN)=C1 10198 [0,1,0,0,0,1|2,0,0]=4 522 B9R1.2 CC1=CC=CC(CN)=N1 19465 [0,1,0,0,0,1|2,0,0]=4 523 B9R1.2 CC1=CC=CC(CO)=N1 20959 [0,1,0,0,0,1|1,0,0]=3 524 B9R1.2 CC1=CN=CC(CO)=C1 22640 [0,1,0,0,0,1|1,0,0]=3 525 B9R1.2 CC1=NC=CC(CN)=C1 34737 [0,1,0,0,0,1|2,0,0]=4 526 B9R1.2 CCC1=CC(Cl)=NC=N1 22620 [0,1,0,0,0,1|2,0,0]=4 527 B9R1.2 CCC1=CC(N)=NC=C1 7108 [0,1,0,0,0,1|2,0,0]=4 528 B9R1.2 CCC1=CC(O)=NC=N1 23619 [0,1,0,0,0,1|2,0,0]=4 529 B9R1.2 CCC1=CC=CC(Br)=C1 3771 [0,1,0,0,0,1|2,0,0]=4 530 B9R1.2 CCC1=CC=CC(N)=C1 13534 [0,1,0,0,0,1|2,0,0]=4 531 B9R1.2 CCC1=CC=CC(O)=C1 10772 [0,1,0,0,0,1|2,0,0]=4 532 B9R1.2 CCC1=NC=CC(Br)=C1 22128 [0,1,0,0,0,1|2,0,0]=4 533 B9R1.2 ClC1=CC=CC(CBr)=C1 10765 [0,1,0,0,0,1|2,0,0]=4 534 B9R1.2 ClCC1=CC(Br)=CC=C1 23319 [0,1,0,0,0,1|2,0,0]=4 535 B9R1.2 ClCC1=CC(Cl)=CC=C1 7520 [0,1,0,0,0,1|2,0,0]=4 536 B9R1.2 ClCC1=CC(I)=CC=C1 31286 [0,1,0,0,0,1|2,0,0]=4 537 B9R1.2 ClCC1=CC(I)=CN=C1 27044 [0,1,0,0,0,1|2,0,0]=4 538 B9R1.2 ClCC1=CN=CC(Br)=C1 26331 [0,1,0,0,0,1|2,0,0]=4 539 B9R1.2 FC1=CC=CC(CBr)=C1 10214 [0,1,0,0,0,1|2,0,0]=4 540 B9R1.2 FC1=CC=CC(CCl)=C1 7516 [0,1,0,0,0,1|2,0,0]=4 541 B9R1.2 NC1=CC=CC(CO)=C1 13383 [0,1,0,0,0,1|1,0,0]=3 542 B9R1.2 NC1=NC=CC(CCl)=C1 22291 [0,1,0,0,0,1|2,0,0]=4 543 B9R1.2 NC1=NC=CC(CO)=C1 7690 [0,1,0,0,0,1|1,0,0]=3 544 B9R1.2 NCC1=CC(Br)=CC=C1 21109 [0,1,0,0,0,1|2,0,0]=4 545 B9R1.2 NCC1=CC(Br)=CC=C1 3750 [0,1,0,0,0,1|2,0,0]=4 546 B9R1.2 NCC1=CC(F)=CC=C1 4417 [0,1,0,0,0,1|2,0,0]=4 547 B9R1.2 NCC1=CC(F)=NC=C1 34830 [0,1,0,0,0,1|2,0,0]=4 548 B9R1.2 NCC1=CC(I)=CC=C1 3302 [0,1,0,0,0,1|2,0,0]=4 549 B9R1.2 NCC1=CC(N)=CC=C1 5802 [0,1,0,0,0,1|2,0,0]=4 550 B9R1.2 NCC1=CC(N)=NC=C1 18667 [0,1,0,0,0,1|2,0,0]=4 551 B9R1.2 NCC1=NC=CC(Br)=C1 35197 [0,1,0,0,0,1|2,0,0]=4 552 B9R1.2 OC1=NC(CCl)=NC=C1 21030 [0,1,0,0,0,1|2,0,0]=4 553 B9R1.2 OCC1=CC(Br)=CC=C1 3747 [0,1,0,0,0,1|1,0,0]=3 554 B9R1.2 OCC1=CC(Br)=CN=C1 22108 [0,1,0,0,0,1|1,0,0]=3 555 B9R1.2 OCC1=CC(Br)=NC=C1 7708 [0,1,0,0,0,1|1,0,0]=3 556 B9R1.2 OCC1=CC(Cl)=CC=C1 3626 [0,1,0,0,0,1|1,0,0]=3 557 B9R1.2 OCC1=CC(Cl)=CN=C1 12982 [0,1,0,0,0,1|1,0,0]=3 558 B9R1.2 OCC1=CC(Cl)=NC=C1 18605 [0,1,0,0,0,1|1,0,0]=3 559 B9R1.2 OCC1=CC(F)=CC=C1 3486 [0,1,0,0,0,1|1,0,0]=3 560 B9R1.2 OCC1=CC(I)=CC=C1 24776 [0,1,0,0,0,1|1,0,0]=3 561 B9R1.2 OCC1=CC(I)=CN=C1 16706 [0,1,0,0,0,1|1,0,0]=3 562 B9R1.2 OCC1=CC=CC(Br)=N1 7712 [0,1,0,0,0,1|1,0,0]=3 563 B9R1.2 OCC1=NC(Cl)=CC=C1 13322 [0,1,0,0,0,1|1,0,0]=3 564 B9R1.2 OCC1=NC(Cl)=CC=C1 18795 [0,1,0,0,0,1|1,0,0]=3 565 B9R1.2 OCC1=NC(Cl)=CN=C1 32136 [0,1,0,0,0,1|1,0,0]=3 566 B9R1.2 OCC1=NC(I)=CC=C1 26934 [0,1,0,0,0,1|1,0,0]=3 567 B9R1.2 OCC1=NC=CC(Br)=C1 20564 [0,1,0,0,0,1|1,0,0]=3 568 B9R1.2 OCC1=NC=CC(Cl)=C1 9828 [0,1,0,0,0,1|1,0,0]=3 569 B9R1.6 CC(Cl)C1=CC=CC=C1 10204 [0,1,0,0,0,1|2,0,0]=4 570 B9R1.6 CC(N)C1=CC=CC=C1 21079 [0,1,0,0,0,1|2,0,0]=4 571 B9R1.6 C[C@@H](N)c1ccccc1 6026 [0,1,0,0,0,1|2,0,0]=4 572 B9R1.6 C[C@@H](N)c1ccccc1 6060 [0,1,0,0,0,1|2,0,0]=4 573 B9R1.6 C[C@@H](N)c1ccccc1 9918 [0,1,0,0,0,1|2,0,0]=4 574 B9R1.6 C[C@@H](O)C1=CC=CN=C1 27201 [0,1,0,0,0,1|1,0,0]=3 575 B9R1.6 C[C@@H](O)C1=NC=CC=C1 5699 [0,1,0,0,0,1|1,0,0]=3 576 B9R1.6 C[C@@H](O)c1ccccc1 6851 [0,1,0,0,0,1|1,0,0]=3 577 B9R1.6 C[C@H](N)c1ccccc1 6025 [0,1,0,0,0,1|2,0,0]=4 578 B9R1.6 C[C@H](N)c1ccccc1 6061 [0,1,0,0,0,1|2,0,0]=4 579 B9R1.6 C[C@H](O)C1=NC=CC=C1 5701 [0,1,0,0,0,1|1,0,0]=3 580 B9R1.6 C[C@H](O)c1ccccc1 6858 [0,1,0,0,0,1|1,0,0]=3 581 B9R1.6 FC(Cl)C1=CC=CC=C1 15923 [0,1,0,0,0,1|2,0,0]=4 582 B9R1.6 O=C(O)C1=CC=CN=N1 22109 [0,1,0,0,0,1|1,0,1]=4 583 B9R1.6 O=C(O)C1=CC=NC=C1 2595 [0,1,0,0,0,1|1,0,1]=4 584 B9R1.6 O=C(O)C1=CN=CC=C1 2594 [0,1,0,0,0,1|1,0,1]=4 585 B9R1.6 O=C(O)C1=NC=CC=C1 9774 [0,1,0,0,0,1|1,0,1]=4 586 B9R1.6 O=C(O)C1=NC=CC=N1 9603 [0,1,0,0,0,1|1,0,1]=4 587 B9R1.6 O=C(O)C1=NC=CN=C1 8602 [0,1,0,0,0,1|1,0,1]=4 588 B9R1.6 O=C(O)C1=NC=NC=C1 5297 [0,1,0,0,0,1|1,0,1]=4 589 B9R1.6 OB(O)C1=CC=CC=C1 1753 [0,1,0,0,0,1|2,0,0]=4 590 B9R1.6 OB(O)C1=CC=CN=C1 2183 [0,1,0,0,0,1|2,0,0]=4 591 B9R1.6 OB(O)C1=CC=NC=C1 5145 [0,1,0,0,0,1|2,0,0]=4 592 B9R1.6 OB(O)C1=NC=CC=C1 4076 [0,1,0,0,0,1|2,0,0]=4 593 B9R1.6 OB(O)C1=NC=NC=C1 20437 [0,1,0,0,0,1|2,0,0]=4 594 B9R1.6 OC(=S)C1=CC=CC=C1 36202 [0,1,0,0,0,1|1,0,1]=4 595 B9R1.8 BrCCC1=CC=CN=C1 21399 [0,1,0,0,0,1|2,0,0]=4 596 B9R1.8 BrCCC1=NC=CC=C1 23421 [0,1,0,0,0,1|2,0,0]=4 597 B9R1.8 Br[Mg]CC1=CC=CC=C1 20182 [0,1,0,0,0,1|2,0,0]=4 598 B9R1.8 C=CCC1=CC=CC=C1 29358 [0,1,0,0,0,1|2,0,0]=4 599 B9R1.8 CCCC1=CC=CC=C1 10852 [0,1,0,0,0,1|2,0,0]=4 600 B9R1.8 CCCC1=CC=NC=C1 15021 [0,1,0,0,0,1|2,0,0]=4 601 B9R1.8 CCOC1=CC=NC=C1 1125 [0,1,0,0,0,1|2,0,0]=4 602 B9R1.8 CCOC1=NC=CC=C1 1126 [0,1,0,0,0,1|2,0,0]=4 603 B9R1.8 CCSC1=CC=CC=C1 10773 [0,1,0,0,0,1|2,0,0]=4 604 B9R1.8 CNCC1=CC=CC=C1 19910 [0,1,0,0,0,1|2,0,0]=4 605 B9R1.8 CNCC1=CC=CC=C1 25218 [0,1,0,0,0,1|2,0,0]=4 606 B9R1.8 CNCC1=CC=CC=C1 5801 [0,1,0,0,0,1|2,0,0]=4 607 B9R1.8 COCC1=CC=CC=C1 15300 [0,1,0,0,0,1|1,0,0]=3 608 B9R1.8 ClCCC1=CC=CC=C1 26674 [0,1,0,0,0,1|2,0,0]=4 609 B9R1.8 ClCCC1=CC=CN=C1 23929 [0,1,0,0,0,1|2,0,0]=4 610 B9R1.8 ClCSC1=CC=CC=C1 10735 [0,1,0,0,0,1|2,0,0]=4 611 B9R1.8 N#CCC1=NC=CC=C1 9302 [0,1,0,0,0,1|2,0,0]=4 612 B9R1.8 NCCC1=CC=CN=C1 13196 [0,1,0,0,0,1|2,0,0]=4 613 B9R1.8 NCCC1=CC=CN=C1 14084 [0,1,0,0,0,1|2,0,0]=4 614 B9R1.8 NCCC1=CC=NC=C1 13447 [0,1,0,0,0,1|2,0,0]=4 615 B9R1.8 NCCC1=NC=CC=C1 2592 [0,1,0,0,0,1|2,0,0]=4 616 B9R1.8 NCCc1ccccc1 21077 [0,1,0,0,0,1|2,0,0]=4 617 B9R1.8 NNCC1=CC=CC=C1 29056 [0,1,0,0,0,1|2,0,0]=4 618 B9R1.8 NOCC1=CC=CC=C1 24804 [0,1,0,0,0,1|1,0,0]=3 619 B9R1.8 NOCC1=CC=CC=C1 7095 [0,1,0,0,0,1|1,0,0]=3 620 B9R1.8 OCCC1=NC=CC=C1 2593 [0,1,0,0,0,1|1,0,0]=3 621 B9R1.8 ONCC1=CC=CC=C1 25520 [0,1,0,0,0,1|1,0,0]=3 622 B9R1.8 SCCC1=CC=CN=C1 25052 [0,1,0,0,0,1|1,1,0]=4 623 B9R1.8 SCCC1=NC=CC=C1 25015 [0,1,0,0,0,1|1,1,0]=4 624 B9R1.15 BrCC1=C(Br)C=CC=C1 16915 [0,1,0,0,0,1|2,0,0]=4 625 B9R1.15 BrCC1=C(I)C=CC=C1 14812 [0,1,0,0,0,1|2,0,0]=4 626 B9R1.15 BrCC1=CC=CN=C1Br 22284 [0,1,0,0,0,1|2,0,0]=4 627 B9R1.15 CC1=C(CCl)C=CC=C1 7487 [0,1,0,0,0,1|2,0,0]=4 628 B9R1.15 CC1=C(CN)C=CC=C1 10197 [0,1,0,0,0,1|2,0,0]=4 629 B9R1.15 CC1=C(CO)C=NC=C1 34710 [0,1,0,0,0,1|1,0,0]=3 630 B9R1.15 CC1=NC=CC=C1CCl 26692 [0,1,0,0,0,1|2,0,0]=4 631 B9R1.15 CC1=NC=CC=C1CO 26693 [0,1,0,0,0,1|1,0,0]=3 632 B9R1.15 CCC1=C(Br)C=CC=C1 3770 [0,1,0,0,0,1|2,0,0]=4 633 B9R1.15 CCC1=C(I)C=CC=C1 3876 [0,1,0,0,0,1|2,0,0]=4 634 B9R1.15 CCC1=C(N)C=CC=C1 20945 [0,1,0,0,0,1|2,0,0]=4 635 B9R1.15 CCC1=C(N)C=CC=C1 21080 [0,1,0,0,0,1|2,0,0]=4 636 B9R1.15 CCC1=C(O)C=CC=C1 3871 [0,1,0,0,0,1|2,0,0]=4 637 B9R1.15 CCC1=C(S)C=CC=C1 6844 [0,1,0,0,0,1|2,0,0]=4 638 B9R1.15 CCC1=CC=CN=C1N 35166 [0,1,0,0,0,1|2,0,0]=4 639 B9R1.15 CCC1=NC=CC=C1Br 27958 [0,1,0,0,0,1|2,0,0]=4 640 B9R1.15 CCC1=NC=CN=C1C 8611 [0,1,0,0,0,1|2,0,0]=4 641 B9R1.15 CCC1=NC=CN=C1Cl 32165 [0,1,0,0,0,1|2,0,0]=4 642 B9R1.15 CCC1=NC=NC=C1F 17408 [0,1,0,0,0,1|2,0,0]=4 643 B9R1.15 ClC1=C(CBr)C=CC=C1 12482 [0,1,0,0,0,1|2,0,0]=4 644 B9R1.15 ClCC1=C(Cl)C=CC=C1 10203 [0,1,0,0,0,1|2,0,0]=4 645 B9R1.15 ClCC1=NC=CC=C1Cl 27217 [0,1,0,0,0,1|2,0,0]=4 646 B9R1.15 FC1=C(CBr)C=CC=C1 10383 [0,1,0,0,0,1|2,0,0]=4 647 B9R1.15 FC1=C(CCl)C=CC=C1 2094 [0,1,0,0,0,1|2,0,0]=4 648 B9R1.15 NC1=C(CO)C=CC=C1 7478 [0,1,0,0,0,1|1,0,0]=3 649 B9R1.15 NC1=C(CO)C=CN=C1 7692 [0,1,0,0,0,1|1,0,0]=3 650 B9R1.15 NC1=C(CO)C=NC=C1 26901 [0,1,0,0,0,1|1,0,0]=3 651 B9R1.15 NC1=CC=CN=C1CO 35900 [0,1,0,0,0,1|1,0,0]=3 652 B9R1.15 NC1=NC=CC=C1CO 7688 [0,1,0,0,0,1|1,0,0]=3 653 B9R1.15 NCC1=C(Br)C=CC=C1 20398 [0,1,0,0,0,1|2,0,0]=4 654 B9R1.15 NCC1=C(Br)C=CC=C1 3749 [0,1,0,0,0,1|2,0,0]=4 655 B9R1.15 NCC1=C(Cl)C=CC=C1 5800 [0,1,0,0,0,1|2,0,0]=4 656 B9R1.15 NCC1=C(Cl)C=CC=C1 6155 [0,1,0,0,0,1|2,0,0]=4 657 B9R1.15 NCC1=C(F)C=CC=C1 4415 [0,1,0,0,0,1|2,0,0]=4 658 B9R1.15 NCC1=C(N)C=CC=C1 23363 [0,1,0,0,0,1|2,0,0]=4 659 B9R1.15 NCC1=C(O)C=CC=C1 7383 [0,1,0,0,0,1|2,0,0]=4 660 B9R1.15 NCC1=CC=CN=C1Cl 17749 [0,1,0,0,0,1|2,0,0]=4 661 B9R1.15 NCC1=NC=CC=C1O 34602 [0,1,0,0,0,1|2,0,0]=4 662 B9R1.15 NCC1=NC=CN=C1Cl 32131 [0,1,0,0,0,1|2,0,0]=4 663 B9R1.15 OCC1=C(Br)C=CC=C1 3746 [0,1,0,0,0,1|1,0,0]=3 664 B9R1.15 OCC1=C(Cl)C=CC=C1 3625 [0,1,0,0,0,1|1,0,0]=3 665 B9R1.15 OCC1=C(Cl)C=CN=C1 12981 [0,1,0,0,0,1|1,0,0]=3 666 B9R1.15 OCC1=C(F)C=CC=C1 3485 [0,1,0,0,0,1|1,0,0]=3 667 B9R1.15 OCC1=C(F)C=NC=C1 23891 [0,1,0,0,0,1|1,0,0]=3 668 B9R1.15 OCC1=C(O)C=CC=C1 21869 [0,1,0,0,0,1|1,0,0]=3 669 B9R1.15 OCC1=CC=CN=C1Cl 12984 [0,1,0,0,0,1|1,0,0]=3 670 B9R1.15 OCC1=CC=CN=C1F 7351 [0,1,0,0,0,1|1,0,0]=3 671 B9R1.15 OCC1=NC=CC=C1F 15108 [0,1,0,0,0,1|1,0,0]=3 672 B9R1.15 OCC1=NC=CC=C1O 4075 [0,1,0,0,0,1|1,0,0]=3 673 B9R1.15 OCC1=NC=CN=C1Cl 32144 [0,1,0,0,0,1|1,0,0]=3 674 B9R1.15 SCC1=C(Cl)C=CC=C1 6836 [0,1,0,0,0,1|1,1,0]=4 675 B9R1.15 SCc1ccccc1Br 6847 [0,1,0,0,0,1|1,1,0]=4 676 B9R1.7 CCOC1=CC(N)=NO1 18596 [0,2,0,0,0,0|2,0,0]=4 677 B9R1.21 N#CC1=CC=C(CN)O1 16570 [0,2,0,0,0,0|1,0,0]=3 678 B9R1.21 N#CC1=CC=C(CN)O1 16572 [0,2,0,0,0,0|1,0,0]=3 679 B9R1.21 N#CC1=COC(CN)=C1 16574 [0,2,0,0,0,0|1,0,0]=3 680 B9R1.21 N#CC1=COC(CN)=C1 16577 [0,2,0,0,0,0|1,0,0]=3 681 B9R1.21 N#CC1=CSC(CN)=C1 16613 [0,2,0,0,0,0|1,1,0]=4 682 B9R1.21 N#CC1=CSC(CN)=C1 16617 [0,2,0,0,0,0|1,1,0]=4 683 B9R1.21 O=CC1=CC=C(C=O)O1 22669 [0,2,0,0,0,0|0,0,2]=4 684 B9R1.21 O=CC1=CC=C(CCl)O1 23444 [0,2,0,0,0,0|1,0,0]=3 685 B9R1.21 O=CC1=CC=C(CO)O1 35936 [0,2,0,0,0,0|0,0,0]=2 686 B9R1.21 OCC1=CC=C(CO)O1 19995 [0,2,0,0,0,0|0,0,0]=2 687 B9R1.22 CC1=C(CCl)OC(=O)O1 10542 [0,2,0,0,0,0|2,0,0]=4 688 B9R1.22 CC1=C(CO)OC(=O)O1 35663 [0,2,0,0,0,0|1,0,0]=3 689 B9R1.22 CC1=NC(C)=C(CO)S1 15759 [0,2,0,0,0,0|1,1,0]=4 690 B9R1.22 CC1=NN(C)C(CO)=C1 23626 [0,2,0,0,0,0|2,0,0]=4 691 B9R1.22 CN1C=C(Br)C(CO)=N1 23717 [0,2,0,0,0,0|2,0,0]=4 692 B9R1.23 O=CC1=CC(Br)=C(Br)O1 4061 [0,2,0,0,0,0|0,0,2]=4 693 B9R1.35 CC(=O)C1=CC=C(C)O1 6971 [0,2,0,0,0,0|0,0,2]=4 694 B9R1.35 CC1=CC=C(B(O)O)O1 17393 [0,2,0,0,0,0|1,0,0]=3 695 B9R1.35 CC1=CC=C(B(O)O)S1 7558 [0,2,0,0,0,0|1,1,0]=4 696 B9R1.35 CC1=CC=C(C(=O)O)S1 5206 [0,2,0,0,0,0|0,1,1]=4 697 B9R1.35 CC1=CNC(C(=O)O)=C1 13375 [0,2,0,0,0,0|1,0,1]=4 698 B9R1.35 CC1=CSC(B(O)O)=C1 6437 [0,2,0,0,0,0|1,1,0]=4 699 B9R1.35 CC1=CSC(C(=O)O)=C1 9431 [0,2,0,0,0,0|0,1,1]=4 700 B9R1.35 FC(F)C1=CC(Br)=CS1 5253 [0,2,0,0,0,0|1,1,0]=4 701 B9R1.35 O=C(Cl)C1=CC=C(Br)O1 10452 [0,2,0,0,0,0|0,0,2]=4 702 B9R1.35 O=C(O)C1=CC(Br)=CS1 5189 [0,2,0,0,0,0|0,1,1]=4 703 B9R1.35 O=C(O)C1=CC(Br)=NO1 17690 [0,2,0,0,0,0|1,0,1]=4 704 B9R1.35 O=C(O)C1=CC(O)=NO1 24875 [0,2,0,0,0,0|1,0,1]=4 705 B9R1.35 O=C(O)C1=CC=C(Br)S1 7368 [0,2,0,0,0,0|0,1,1]=4 706 B9R1.35 O=C(O)C1=CC=C(Cl)O1 31597 [0,2,0,0,0,0|0,0,1]=3 707 B9R1.35 O=C(O)C1=CC=C(Cl)S1 7380 [0,2,0,0,0,0|0,1,1]=4 708 B9R1.35 OB(O)C1=CC(Br)=CS1 1764 [0,2,0,0,0,0|1,1,0]=4 709 B9R1.35 OB(O)C1=CC=C(Br)S1 7360 [0,2,0,0,0,0|1,1,0]=4 710 B9R1.35 OB(O)C1=CC=C(Cl)S1 1799 [0,2,0,0,0,0|1,1,0]=4 711 B9R1.132 CN1C(CO)=CN=C1S 23674 [0,2,0,0,0,0|2,0,0]=4 712 B9R1.11 CCC(=O)C1=CC=CS1 12618 [0,2,0,0,0,0|1,1,0]=4 713 B9R1.11 CNC(C)C1=CC=CN1 16635 [0,2,0,0,0,0|2,0,0]=4 714 B9R1.11 COC(=O)C1=CC=CN1 9141 [0,2,0,0,0,0|1,0,1]=4 715 B9R1.11 COC(=O)C1=CC=CO1 7090 [0,2,0,0,0,0|0,0,1]=3 716 B9R1.11 COC(=O)C1=CC=CS1 19955 [0,2,0,0,0,0|0,1,1]=4 717 B9R1.11 NNC(=O)C1=CC=CO1 32208 [0,2,0,0,0,0|0,0,2]=4 718 B9R1.11 O=C(CBr)C1=CC=CS1 10129 [0,2,0,0,0,0|1,1,0]=4 719 B9R1.19 CC(C)(C)C1=CC=CC1 35005 [0,2,0,0,0,0|2,0,0]=4 720 B9R1.19 CC(C)(C)C1=CC=CS1 9596 [0,2,0,0,0,0|1,1,0]=4 721 B9R1.19 F[B-](F)(F)C1=CC=CO1 45029 [0,2,0,0,0,0|2,0,0]=4 722 B9R1.41 CC1=C(B(O)O)SC=C1 29496 [0,2,0,0,0,0|1,1,0]=4 723 B9R1.41 CC1=C(C(=O)O)SC=C1 5182 [0,2,0,0,0,0|0,1,1]=4 724 B9R1.41 CN1C=CC=C1B(O)O 23534 [0,2,0,0,0,0|2,0,0]=4 725 B9R1.41 CN1C=CC=C1C(=O)O 9181 [0,2,0,0,0,0|1,0,1]=4 726 B9R1.41 O=C(O)C1=C(Br)C=CS1 10096 [0,2,0,0,0,0|0,1,1]=4 727 B9R1.41 O=C(O)C1=C(Cl)C=CS1 5491 [0,2,0,0,0,0|0,1,1]=4 728 B9R1.41 OB(O)C1=C(Br)C=CS1 32782 [0,2,0,0,0,0|1,1,0]=4 729 B9R1.41 OB(O)C1=C(Cl)C=CS1 32780 [0,2,0,0,0,0|1,1,0]=4 730 B9R1.12 O=C\C=C\C1=CC=CO1 6949 [0,2,0,0,0,0|0,0,2]=4 731 B9R1.12 OCCCC1=CN=CN1 34910 [0,2,0,0,0,0|2,0,0]=4 732 B9R1.13 CC(N)CC1=CC=CS1 24782 [0,2,0,0,0,0|1,1,0]=4 733 B9R1.13 O=C(Cl)CC1=CC=CS1 5578 [0,2,0,0,0,0|0,1,1]=4 734 B9R1.13 O=C(O)CC1=CC=CO1 17310 [0,2,0,0,0,0|0,0,0]=2 735 B9R1.13 O=C(O)CC1=CC=CS1 5168 [0,2,0,0,0,0|0,1,0]=3 736 B9R1.13 O=C(O)CC1=CSC=C1 5586 [0,2,0,0,0,0|2,0,0]=4 737 B9R1.13 O=C(O)CC1=NC=CN1 18001 [0,2,0,0,0,0|2,0,0]=4 738 B9R1.33 CC1=C(CCO)SC=N1 8417 [0,2,0,0,0,0|1,1,0]=4 739 B9R1.33 CCOC1=C(C)N=CO1 8651 [0,2,0,0,0,0|2,0,0]=4 740 B9R1.33 NC1=CC=NN1CCO 15051 [0,2,0,0,0,0|2,0,0]=4 741 B9R1.14 COC1=C(C=O)OC=C1 31930 [0,2,0,0,0,0|0,0,2]=4 742 B7R1.3 OC1=CC=CN=C1 2568 [0,0,1,1,0,0|1,0,1]=4 743 B7R1.3 OC1=NC=CC=C1 2567 [0,0,1,1,0,0|2,0,0]=4 744 B9R2.50 C1=CC=C2CCC2=C1 18889 [0,0,0,1,0,1|2,0,0]=4 745 B5R1.3 OCC1CO1 21960 [0,0,0,0,2,0|0,0,2]=4 746 B5R1.3 OC[C@@H]1CO1 5832 [0,0,0,0,2,0|0,0,2]=4 747 B5R1.3 OC[C@H]1CO1 5836 [0,0,0,0,2,0|0,0,2]=4