0 B6R1.2 CC1=CCCO1 0728AQ [0,0,0,0,0,0|3,0,0]=3 1 B6R1.2 CC1=CNC=C1 W7383 [0,0,0,0,0,0|1,0,0]=1 2 B6R1.2 CC1=COC=C1 X5961 [0,0,0,0,0,0|2,0,0]=2 3 B6R1.2 ClC1=CN=CS1 5751AB [0,0,0,0,0,0|3,0,0]=3 4 B6R1.2 ClC1=CN=NS1 X3271 [0,0,0,0,0,0|2,0,1]=3 5 B6R1.2 FC1=CSC=C1 6051AL [0,0,0,0,0,0|3,0,0]=3 6 B6R1.2 FC1=NNC=C1 7175AA [0,0,0,0,0,0|3,0,0]=3 7 B6R1.2 IC1=CSN=C1 2848AJ [0,0,0,0,0,0|2,0,0]=2 8 B6R1.2 IC1=NC=NN1 9054AE [0,0,0,0,0,0|4,0,0]=4 9 B6R1.2 NC1=CC=CS1 9727AA [0,0,0,0,0,0|4,0,0]=4 10 B6R1.2 NC1=CC=CS1 Y9627 [0,0,0,0,0,0|4,0,0]=4 11 B6R1.2 NC1=CN=NN1 3126AB [0,0,0,0,0,0|2,0,1]=3 12 B6R1.2 NC1=COC=N1 4441AJ [0,0,0,0,0,0|4,0,0]=4 13 B6R1.2 NC1=CSC=N1 Y6641 [0,0,0,0,0,0|4,0,0]=4 14 B6R1.2 NC1=CSN=C1 W7611 [0,0,0,0,0,0|2,0,0]=2 15 B6R1.2 OC1=CC=CO1 X6571 [0,0,0,0,0,0|4,0,0]=4 16 B5R1.1 C1=NN=CS1 Y3146 [1,0,0,0,0,0|1,0,1]=3 17 B7R1.1 BrCC1=CC=NO1 0787AC [0,1,0,0,0,0|2,0,0]=3 18 B7R1.1 BrCC1=CN=CS1 Y7777 [0,1,0,0,0,0|2,0,0]=3 19 B7R1.1 BrCC1=CNC=N1 2559AC [0,1,0,0,0,0|2,0,0]=3 20 B7R1.1 BrCC1=COC=C1 Z5546 [0,1,0,0,0,0|2,0,0]=3 21 B7R1.1 CCC1=CCCC1 4839AL [0,1,0,0,0,0|2,0,1]=4 22 B7R1.1 CCC1=CNN=C1 5501AD [0,1,0,0,0,0|0,0,0]=1 23 B7R1.1 CCC1=CSC=N1 9240AA [0,1,0,0,0,0|3,0,0]=4 24 B7R1.1 CCC1=[C-]CC=C1 3755AB [0,1,0,0,0,0|2,0,1]=4 25 B7R1.1 CSC1=CC=CO1 3661AD [0,1,0,0,0,0|3,0,0]=4 26 B7R1.1 ClCC1=CN=CO1 8892AA [0,1,0,0,0,0|2,0,0]=3 27 B7R1.1 ClCC1=CN=CS1 Z3006 [0,1,0,0,0,0|2,0,0]=3 28 B7R1.1 ClCC1=CNN=C1 8278AA [0,1,0,0,0,0|0,0,0]=1 29 B7R1.1 ClCC1=COC=N1 1964AC [0,1,0,0,0,0|3,0,0]=4 30 B7R1.1 ClCC1=NN=CO1 1392AC [0,1,0,0,0,0|3,0,0]=4 31 B7R1.1 ClCC1=NOC=C1 8517AB [0,1,0,0,0,0|3,0,0]=4 32 B7R1.1 N#CC1=CON=C1 0623AC [0,1,0,0,0,0|1,0,1]=3 33 B7R1.1 NCC1=CC=NO1 5355AB [0,1,0,0,0,0|2,0,0]=3 34 B7R1.1 NCC1=CNN=C1 3378AA [0,1,0,0,0,0|0,0,0]=1 35 B7R1.1 NCC1=CON=C1 3103AA [0,1,0,0,0,0|1,0,0]=2 36 B7R1.1 NCC1=CON=C1 8976AA [0,1,0,0,0,0|1,0,0]=2 37 B7R1.1 O=CC1=CNN=N1 Z5678 [0,1,0,0,0,0|1,0,1]=3 38 B7R1.1 O=CN1C=CN=C1 4713AH [0,1,0,0,0,0|2,0,1]=4 39 B7R1.1 OCC1=CC=NS1 8796AA [0,1,0,0,0,0|2,0,0]=3 40 B7R1.1 OCC1=CN=NS1 3511AA [0,1,0,0,0,0|1,0,1]=3 41 B7R1.1 OCC1=CSN=N1 7580AJ [0,1,0,0,0,0|2,0,0]=3 42 B7R1.1 OCC1=NNN=C1 2970AC [0,1,0,0,0,0|1,0,0]=2 43 B7R1.2 CC1=CC(N)=CS1 7683AA [0,1,0,0,0,0|3,0,0]=4 44 B7R1.2 CC1=CC=C(Br)O1 Z5451 [0,1,0,0,0,0|3,0,0]=4 45 B7R1.2 CC1=CN=C(Br)O1 Y7373 [0,1,0,0,0,0|2,0,0]=3 46 B7R1.2 CC1=CN=C(N)N1 X7979 [0,1,0,0,0,0|2,0,0]=3 47 B7R1.2 CC1=CSC(N)=C1 7351AA [0,1,0,0,0,0|2,0,0]=3 48 B7R1.2 CC1=NC=C(N)O1 7685AA [0,1,0,0,0,0|3,0,0]=4 49 B7R1.2 CC1=NN=C(S)O1 9842AD [0,1,0,0,0,0|3,0,0]=4 50 B7R1.2 CC1=NOC(Br)=C1 3130AJ [0,1,0,0,0,0|3,0,0]=4 51 B7R1.2 CC1=NOC(I)=C1 3237AJ [0,1,0,0,0,0|3,0,0]=4 52 B7R1.2 CC1=NSC(Cl)=C1 3191AJ [0,1,0,0,0,0|3,0,0]=4 53 B7R1.2 CN1C=CC(N)=C1 1192AC [0,1,0,0,0,0|2,0,0]=3 54 B7R1.2 CN1C=CC(N)=N1 0807AQ [0,1,0,0,0,0|3,0,0]=4 55 B7R1.2 CN1C=NC(Cl)=C1 6658AB [0,1,0,0,0,0|2,0,0]=3 56 B7R1.2 CN1C=NC(N)=C1 W8501 [0,1,0,0,0,0|2,0,0]=3 57 B7R1.2 CN1N=CC(N)=N1 6474AC [0,1,0,0,0,0|2,0,0]=3 58 B7R1.2 CN1N=NC(S)=N1 3060AE [0,1,0,0,0,0|3,0,0]=4 59 B7R1.2 NC1=CC(N)=NN1 6857AA [0,1,0,0,0,0|3,0,0]=4 60 B7R1.2 NN1C=C(Br)C=N1 4268AA [0,1,0,0,0,0|1,0,0]=2 61 B7R1.2 O=C1C=C(Br)CN1 X5058 [0,1,0,0,0,0|2,0,1]=4 62 B7R1.4 BrC1=C(I)C=CS1 1779AB [0,1,0,0,0,0|3,0,0]=4 63 B7R1.4 CC1=C(I)C=NO1 Y9878 [0,1,0,0,0,0|2,0,0]=3 64 B7R1.4 CC1=C(N)C=CS1 1720AB [0,1,0,0,0,0|3,0,0]=4 65 B7R1.4 CC1=C(N)C=NO1 4024AC [0,1,0,0,0,0|2,0,0]=3 66 B7R1.4 CC1=C(N)N=CN1 3265AJ [0,1,0,0,0,0|2,0,0]=3 67 B7R1.4 CC1=C(N)OC=N1 1683AC [0,1,0,0,0,0|3,0,0]=4 68 B7R1.4 CC1=CSC=C1N 6789AB [0,1,0,0,0,0|2,0,0]=3 69 B7R1.4 CN1C=NC=C1N Y5509 [0,1,0,0,0,0|2,0,0]=3 70 B7R1.4 CN1C=NN=C1Br 8496AA [0,1,0,0,0,0|1,0,1]=3 71 B7R1.4 CN1N=NC=C1Br X3508 [0,1,0,0,0,0|2,0,1]=4 72 B7R1.4 NC1=C(Br)SC=C1 1486AA [0,1,0,0,0,0|3,0,0]=4 73 B7R1.4 NC1=C(Br)SC=N1 6314AA [0,1,0,0,0,0|3,0,0]=4 74 B7R1.4 NC1=CSC=C1Cl 2703AL [0,1,0,0,0,0|3,0,0]=4 75 B7R1.4 NC1=CSC=C1N 5474AD [0,1,0,0,0,0|3,0,0]=4 76 B7R1.4 O=C1CCNC1=O 4537AB [0,1,0,0,0,0|2,0,1]=4 77 B7R1.4 OC1=CSC=C1O 6989AA [0,1,0,0,0,0|3,0,0]=4 78 B7R1.4 OC1=NSN=C1Cl 2110AF [0,1,0,0,0,0|3,0,0]=4 79 B5R0.1 CC(C)=CC=O 8071AJ [0,0,1,0,0,0|2,0,1]=4 80 B5R0.2 C=CC\C=C/C 0307AQ [0,0,1,0,0,0|2,0,0]=3 81 B5R0.3 C=CC(C)ON 4428AJ [0,0,1,0,0,0|2,0,1]=4 82 B5R0.3 C=C\C(C)=C\C 6089AL [0,0,1,0,0,0|2,0,0]=3 83 B5R1.2 O=C1CNC1 3824AJ [0,0,0,0,1,0|1,0,2]=4 84 B7R1.3 CC1=NCCNC1 3262AJ [0,0,0,0,0,1|1,0,2]=4 85 B7R1.3 IC1=CC=NN=C1 Z2883 [0,0,0,0,0,1|1,0,1]=3 86 B7R1.3 IC1=NC=NC=C1 9969AD [0,0,0,0,0,1|2,0,0]=3 87 B7R1.3 IC1=NN=CC=C1 2308AJ [0,0,0,0,0,1|3,0,0]=4 88 B7R1.3 [O-]C1=CC=CN=C1 P818 [0,0,0,0,0,1|2,0,0]=3 89 B4R0.2 C=C=CCC 4475AL [1,0,1,0,0,0|1,0,1]=4 90 B4R0.2 C=C\C=C/C 7414AL [1,0,1,0,0,0|1,0,0]=3 91 B4R0.2 CCC=NO 0148AQ [1,0,1,0,0,0|1,0,1]=4 92 B4R0.2 C\C=C/CO 5583AB [1,0,1,0,0,0|2,0,0]=4 93 B4R0.2 C\C=C\CBr 8491AJ [1,0,1,0,0,0|2,0,0]=4 94 B8R1.2 BrCC1=CN=CN=C1 1987AB [0,1,0,0,0,1|0,0,1]=3 95 B8R1.2 BrCC1=NC=NC=C1 6571AA [0,1,0,0,0,1|1,0,0]=3 96 B8R1.2 BrCC1=NC=NC=C1 7791AB [0,1,0,0,0,1|1,0,0]=3 97 B8R1.2 BrCC1=NN=CC=C1 X0198 [0,1,0,0,0,1|2,0,0]=4 98 B8R1.2 COC1=NC=CN=N1 2841AB [0,1,0,0,0,1|2,0,0]=4 99 B8R1.2 ClCC1=CC=CC=N1 V2306 [0,1,0,0,0,1|2,0,0]=4 100 B8R1.2 ClCC1=NC=CN=C1 Y8973 [0,1,0,0,0,1|1,0,0]=3 101 B8R1.2 ClCC1=NC=NC=C1 7792AB [0,1,0,0,0,1|1,0,0]=3 102 B8R1.2 ClCC1=NN=CC=C1 5659AB [0,1,0,0,0,1|2,0,0]=4 103 B8R1.2 NCC1=CN=CN=C1 W4845 [0,1,0,0,0,1|0,0,1]=3 104 B8R1.2 NCC1=NC=CN=C1 9838AJ [0,1,0,0,0,1|1,0,0]=3 105 B8R1.2 NNC1=CC=CN=C1 Z1664 [0,1,0,0,0,1|2,0,0]=4 106 B8R1.2 O=CC1=CC=NC=N1 W4791 [0,1,0,0,0,1|1,0,1]=4 107 B8R1.2 OCC1=CC=NC=C1 D932 [0,1,0,0,0,1|1,0,0]=3 108 B8R1.2 OCC1=NC=CC=C1 D931 [0,1,0,0,0,1|2,0,0]=4 109 B8R1.3 O=C1N=CC(Br)=CN1 2652AC [0,1,0,0,0,1|1,0,0]=3 110 B8R1.3 SC1=CC=C(Cl)C=N1 2810AE [0,1,0,0,0,1|2,0,0]=4 111 B8R1.4 BrC1=CC(Br)=NN=C1 Z3961 [0,1,0,0,0,1|1,0,1]=4 112 B8R1.4 CC1=CC(C)=NC=N1 W3390 [0,1,0,0,0,1|1,0,0]=3 113 B8R1.4 CC1=CC=CC(=S)N1 0770AQ [0,1,0,0,0,1|2,0,0]=4 114 B8R1.4 FC1=CN=CC(F)=N1 0735AE [0,1,0,0,0,1|2,0,0]=4 115 B8R1.4 NC1=CC=NC(=S)N1 0783AQ [0,1,0,0,0,1|2,0,0]=4 116 B8R1.4 S=C1N=CC=C(Cl)N1 9584AB [0,1,0,0,0,1|2,0,0]=4 117 B8R1.4 SC1=CC(Cl)=NC=C1 Y5887 [0,1,0,0,0,1|2,0,0]=4 118 B8R1.5 CC1=C(F)C=CN=C1 2798AB [0,1,0,0,0,1|1,0,0]=3 119 B8R1.5 CC1=NC=CC=C1O 9469AJ [0,1,0,0,0,1|2,0,0]=4 120 B8R1.5 ClC1=C(Br)C=NC=N1 3132AJ [0,1,0,0,0,1|1,0,1]=4 121 B8R1.5 O=C1NC=CC=C1I 2032AA [0,1,0,0,0,1|2,0,0]=4 122 B8R1.1 CC1=CC(CO)=CO1 Y6575 [0,2,0,0,0,0|2,0,0]=4 123 B8R1.1 CC1=CN=C(C#N)S1 0219AA [0,2,0,0,0,0|2,0,0]=4 124 B8R1.1 CC1=CN=C(C=O)N1 9102AC [0,2,0,0,0,0|2,0,0]=4 125 B8R1.1 CC1=COC(C=O)=C1 2776AL [0,2,0,0,0,0|2,0,0]=4 126 B8R1.1 CN1C=CC(CBr)=N1 Y5146 [0,2,0,0,0,0|2,0,0]=4 127 B8R1.1 CN1C=NC(CCl)=C1 2153AA [0,2,0,0,0,0|2,0,0]=4 128 B8R1.1 CSC1=NNC(N)=C1 X9217 [0,2,0,0,0,0|2,0,0]=4 129 B8R1.1 NC1=NNC(CO)=C1 6290AC [0,2,0,0,0,0|2,0,0]=4 130 B8R1.1 NCC1=CSC(Cl)=C1 6085AC [0,2,0,0,0,0|2,0,0]=4 131 B8R1.1 OCC1=CC(Br)=CN1 2105AC [0,2,0,0,0,0|2,0,0]=4 132 B8R1.7 CC(=O)C1=CON=C1 2844AC [0,2,0,0,0,0|1,0,0]=3 133 B8R1.7 CC(=O)C1=CSN=C1 9903AH [0,2,0,0,0,0|1,0,0]=3 134 B8R1.7 CC(C)C1=CN=CS1 8424AA [0,2,0,0,0,0|2,0,0]=4 135 B8R1.7 CC(N)C1=CC=NO1 Z3517 [0,2,0,0,0,0|2,0,0]=4 136 B8R1.7 CC(N)C1=CN=CO1 3478AB [0,2,0,0,0,0|2,0,0]=4 137 B8R1.7 CC(N)C1=CNC=N1 9364AH [0,2,0,0,0,0|2,0,0]=4 138 B8R1.7 NC(=S)C1=CNN=N1 9848AH [0,2,0,0,0,0|1,0,1]=4 139 B8R1.7 O=[N+]([O-])C1=CNC=C1 8828AB [0,2,0,0,0,0|2,0,0]=4 140 B8R1.7 O=[N+]([O-])C1=CNN=N1 6214AJ [0,2,0,0,0,0|2,0,0]=4 141 B8R1.7 OB(O)C1=CSN=C1 4168AJ [0,2,0,0,0,0|2,0,0]=4 142 B8R1.8 CNCC1=CC=NO1 4173AJ [0,2,0,0,0,0|2,0,0]=4 143 B8R1.8 CNCC1=CNC=N1 0737AD [0,2,0,0,0,0|2,0,0]=4 144 B8R1.8 NCCC1=CON=C1 1755AJ [0,2,0,0,0,0|1,0,0]=3 145 B8R1.11 C#CC1=CN=CN1C Y9902 [0,2,0,0,0,0|2,0,0]=4 146 B8R1.11 CC1=C(C#N)N=CN1 1655AA [0,2,0,0,0,0|2,0,0]=4 147 B8R1.11 CC1=C(C=O)NC=C1 1713AB [0,2,0,0,0,0|1,0,0]=3 148 B8R1.11 CC1=C(CCl)C=NO1 X3761 [0,2,0,0,0,0|1,0,0]=3 149 B8R1.11 CC1=C(CCl)SC=N1 7109AC [0,2,0,0,0,0|2,0,0]=4 150 B8R1.11 CC1=C(CN)C=NO1 3895AJ [0,2,0,0,0,0|1,0,0]=3 151 B8R1.11 CC1=C(CN)N=CN1 7784AE [0,2,0,0,0,0|2,0,0]=4 152 B8R1.11 CC1=C(CO)C=NO1 8859AH [0,2,0,0,0,0|1,0,0]=3 153 B8R1.11 CC1=NON=C1C=O 5066AC [0,2,0,0,0,0|2,0,0]=4 154 B8R1.11 CCC1=C(C)N=CS1 3502AB [0,2,0,0,0,0|2,0,0]=4 155 B8R1.11 CCC1=CC=NN1C 2989AE [0,2,0,0,0,0|2,0,0]=4 156 B8R1.11 CCC1=CNN=C1N Q798 [0,2,0,0,0,0|0,0,0]=2 157 B8R1.11 CN1C=CN=C1CN 7571AB [0,2,0,0,0,0|2,0,0]=4 158 B8R1.11 CN1C=NC=C1CCl 4724AC [0,2,0,0,0,0|2,0,0]=4 159 B8R1.11 CN1N=CC=C1CN 3010AA [0,2,0,0,0,0|2,0,0]=4 160 B8R1.11 COC1=C(I)SC=C1 9868AB [0,2,0,0,0,0|2,0,0]=4 161 B8R1.11 N#CC1=C(N)NC=C1 1744AC [0,2,0,0,0,0|1,0,1]=4 162 B8R1.11 N#CC1=CON=C1N 2156AB [0,2,0,0,0,0|1,0,1]=4 163 B8R1.11 NCC1=C(Br)SC=C1 8483AH [0,2,0,0,0,0|2,0,0]=4 164 B8R1.11 O=CC1=C(Cl)C=CN1 2395AL [0,2,0,0,0,0|2,0,0]=4 165 B8R1.18 CC1=C(Br)OC(Br)=C1 B848 [0,2,0,0,0,0|2,0,0]=4 166 B8R1.18 CC1=C(C)NC(=O)N1 1527AA [0,2,0,0,0,0|2,0,0]=4 167 B8R1.18 CC1=C(C)OC(Br)=N1 Y7293 [0,2,0,0,0,0|2,0,0]=4 168 B8R1.18 CC1=C(Cl)N=C(Cl)S1 1212AA [0,2,0,0,0,0|2,0,0]=4 169 B8R1.18 CC1=C(N)N=C(N)S1 2191AC [0,2,0,0,0,0|2,0,0]=4 170 B8R1.18 CC1=NN(C)C(N)=C1 Y6854 [0,2,0,0,0,0|2,0,0]=4 171 B8R1.18 CC1=NN(C)C=C1Cl 5020AD [0,2,0,0,0,0|1,0,0]=3 172 B8R1.50 CC1=C(Br)C(Br)=NN1 2073AJ [0,2,0,0,0,0|1,0,0]=3 173 B8R1.50 CC1=C(Br)N(C)N=N1 0941AA [0,2,0,0,0,0|1,0,0]=3 174 B8R1.50 CC1=C(Br)N=NN1C 4408AC [0,2,0,0,0,0|1,0,1]=4 175 B8R1.50 CC1=C(C)C(Br)=NO1 5024AC [0,2,0,0,0,0|1,0,0]=3 176 B8R1.50 CC1=CNC(C)=C1C 4993AB [0,2,0,0,0,0|1,0,0]=3 177 B8R1.50 CC1=NNC(N)=C1Br Y7774 [0,2,0,0,0,0|1,0,0]=3 178 B8R1.50 CC1=NOC(C)=C1N 8024AJ [0,2,0,0,0,0|2,0,0]=4 179 B8R1.50 CC1=NSC(N)=C1Br 0891AQ [0,2,0,0,0,0|2,0,0]=4 180 B8R1.50 CN1C(O)=NN=C1S 7612AD [0,2,0,0,0,0|1,0,1]=4 181 B6R1.1 C1=CN=NC=N1 2922AB [0,0,1,1,0,0|1,0,1]=4