0 B8R1.8 CCCC1=NC=CN1 15976 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.8 CCSC1=NN=NN1 9134 [0,0,0,0,0,0|4,0,0]=4 2 B8R1.8 CNCC1=CC=CS1 22897 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.8 COCN1C=CN=C1 34774 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.8 ClCCC1=CNN=C1 15789 [0,0,0,0,0,0|3,0,0]=3 5 B8R1.8 ClCCC1=CNN=C1 15791 [0,0,0,0,0,0|3,0,0]=3 6 B8R1.8 Cl[Mg]CC1=CC=CO1 2072 [0,0,0,0,0,0|4,0,0]=4 7 B8R1.8 N#CCC1=CC=CS1 5590 [0,0,0,0,0,0|2,0,2]=4 8 B8R1.8 N#CCC1=CSC=C1 8862 [0,0,0,0,0,0|2,0,2]=4 9 B8R1.8 N#CCN1C=CN=C1 22718 [0,0,0,0,0,0|2,0,2]=4 10 B8R1.8 NCCC1=CC=CS1 5579 [0,0,0,0,0,0|2,0,0]=2 11 B8R1.8 NCCC1=CC=CS1 8859 [0,0,0,0,0,0|2,0,0]=2 12 B8R1.8 NCCC1=CNC=N1 9893 [0,0,0,0,0,0|0,0,2]=2 13 B8R1.8 NCCC1=CSC=C1 14605 [0,0,0,0,0,0|2,0,0]=2 14 B8R1.8 NCCC1=CSC=C1 24381 [0,0,0,0,0,0|2,0,0]=2 15 B8R1.8 NCCC1=NC=CN1 24954 [0,0,0,0,0,0|2,0,0]=2 16 B8R1.8 NCCC1=NN=NN1 32075 [0,0,0,0,0,0|2,0,0]=2 17 B8R1.8 NCCN1C=CN=C1 12985 [0,0,0,0,0,0|2,0,0]=2 18 B8R1.8 NCCN1C=CN=C1 8054 [0,0,0,0,0,0|2,0,0]=2 19 B8R1.8 NCC[C@H]1CCCN1 20494 [0,0,0,0,0,0|1,0,3]=4 20 B8R1.8 O=CCC1=CC=NO1 24239 [0,0,0,0,0,0|3,0,1]=4 21 B8R1.8 OCCC1=CC=CS1 5581 [0,0,0,0,0,0|3,0,0]=3 22 B8R1.8 OCCC1=CNN=C1 7849 [0,0,0,0,0,0|3,0,0]=3 23 B8R1.8 OCCC1=CSC=C1 20415 [0,0,0,0,0,0|3,0,0]=3 24 B8R1.8 OCCN1C=CN=C1 7607 [0,0,0,0,0,0|3,0,0]=3 25 B7R1.1 BrCC1=CC=NS1 22267 [1,0,0,0,0,0|3,0,0]=4 26 B7R1.1 BrCC1=CN=CO1 16901 [1,0,0,0,0,0|2,0,0]=3 27 B7R1.1 BrCC1=CSC=C1 5295 [1,0,0,0,0,0|3,0,0]=4 28 B7R1.1 CCC1=CC=CS1 5536 [1,0,0,0,0,0|2,0,0]=3 29 B7R1.1 CCC1=NC=CN1 15972 [1,0,0,0,0,0|2,0,0]=3 30 B7R1.1 CCC1=NNN=N1 32073 [1,0,0,0,0,0|2,0,1]=4 31 B7R1.1 CCN1C=CC=C1 35829 [1,0,0,0,0,0|3,0,0]=4 32 B7R1.1 CCN1C=CN=C1 7605 [1,0,0,0,0,0|2,0,0]=3 33 B7R1.1 CNC1=CC=NN1 7850 [1,0,0,0,0,0|3,0,0]=4 34 B7R1.1 COC1=CC=CO1 19998 [1,0,0,0,0,0|3,0,0]=4 35 B7R1.1 COC1=CC=CS1 12545 [1,0,0,0,0,0|3,0,0]=4 36 B7R1.1 COC1=CSC=C1 8863 [1,0,0,0,0,0|3,0,0]=4 37 B7R1.1 CSC1=CNC=N1 14136 [1,0,0,0,0,0|1,0,2]=4 38 B7R1.1 CSC1=NN=NN1 9169 [1,0,0,0,0,0|3,0,0]=4 39 B7R1.1 ClCC1=NN=NN1 9133 [1,0,0,0,0,0|3,0,0]=4 40 B7R1.1 NCC1=CC=CO1 6967 [1,0,0,0,0,0|2,0,0]=3 41 B7R1.1 NCC1=CC=CS1 22278 [1,0,0,0,0,0|2,0,0]=3 42 B7R1.1 NCC1=CC=CS1 5606 [1,0,0,0,0,0|2,0,0]=3 43 B7R1.1 NCC1=CC=NN1 14846 [1,0,0,0,0,0|2,0,0]=3 44 B7R1.1 NCC1=COC=N1 24611 [1,0,0,0,0,0|1,0,1]=3 45 B7R1.1 NCC1=CSC=C1 12348 [1,0,0,0,0,0|2,0,0]=3 46 B7R1.1 NCC1=NC=CN1 15933 [1,0,0,0,0,0|2,0,0]=3 47 B7R1.1 NCC1=NC=CN1 16027 [1,0,0,0,0,0|2,0,0]=3 48 B7R1.1 NCC1=NC=CN1 16028 [1,0,0,0,0,0|2,0,0]=3 49 B7R1.1 NCC1=NC=CO1 15935 [1,0,0,0,0,0|2,0,1]=4 50 B7R1.1 NCC1=NN=CO1 27736 [1,0,0,0,0,0|2,0,0]=3 51 B7R1.1 NCC1=NN=CS1 24162 [1,0,0,0,0,0|2,0,0]=3 52 B7R1.1 NCC1=NOC=C1 15836 [1,0,0,0,0,0|2,0,1]=4 53 B7R1.1 NCc1nccs1 15843 [1,0,0,0,0,0|2,0,1]=4 54 B7R1.1 NNC1=NC=CN1 35367 [1,0,0,0,0,0|3,0,0]=4 55 B7R1.1 O=CC1=CC=CN1 28928 [1,0,0,0,0,0|2,0,1]=4 56 B7R1.1 O=CC1=CC=CN1 9140 [1,0,0,0,0,0|2,0,1]=4 57 B7R1.1 O=CC1=CN=CS1 14219 [1,0,0,0,0,0|2,0,1]=4 58 B7R1.1 OCC1=CC=CO1 19996 [1,0,0,0,0,0|3,0,0]=4 59 B7R1.1 OCC1=CC=CS1 5603 [1,0,0,0,0,0|3,0,0]=4 60 B7R1.1 OCC1=CC=NO1 24993 [1,0,0,0,0,0|3,0,0]=4 61 B7R1.1 OCC1=CN=CS1 10259 [1,0,0,0,0,0|2,0,0]=3 62 B7R1.1 OCC1=CN=CS1 20003 [1,0,0,0,0,0|2,0,0]=3 63 B7R1.1 OCC1=CN=NS1 17147 [1,0,0,0,0,0|3,0,0]=4 64 B7R1.1 OCC1=CNC=N1 9502 [1,0,0,0,0,0|1,0,2]=4 65 B7R1.1 OCC1=CNN=C1 23620 [1,0,0,0,0,0|3,0,0]=4 66 B7R1.1 OCC1=COC=C1 6951 [1,0,0,0,0,0|3,0,0]=4 67 B7R1.1 OCC1=CSC=C1 8860 [1,0,0,0,0,0|3,0,0]=4 68 B7R1.1 OCC1=NN=CS1 26254 [1,0,0,0,0,0|3,0,0]=4 69 B7R1.1 OCN1C=CN=C1 8052 [1,0,0,0,0,0|3,0,0]=4 70 B7R1.1 SCC1=CC=CO1 10566 [1,0,0,0,0,0|3,0,0]=4 71 B9R1.7 CC1=CNC(CCN)=N1 24977 [0,1,0,0,0,0|2,0,0]=3 72 B9R1.7 CN1C=C(CCN)C=N1 24677 [0,1,0,0,0,0|2,0,0]=3 73 B9R1.7 NCCC1=CN=C(N)N1 16138 [0,1,0,0,0,0|0,0,0]=1 74 B9R1.11 CNC(C)C1=CC=CN1 16635 [0,1,0,0,0,0|3,0,0]=4 75 B9R1.12 CCCCC1=CNN=C1 21800 [0,1,0,0,0,0|3,0,0]=4 76 B9R1.12 CCCCN1C=CN=C1 18588 [0,1,0,0,0,0|3,0,0]=4 77 B9R1.12 OCCCC1=CN=CN1 34910 [0,1,0,0,0,0|1,0,0]=2 78 B9R1.12 OCCCN1C=CN=C1 23875 [0,1,0,0,0,0|3,0,0]=4 79 B9R1.13 CC(N)CC1=CC=CS1 24782 [0,1,0,0,0,0|2,0,0]=3 80 B9R1.33 CC1=C(CCN)SC=N1 24666 [0,1,0,0,0,0|1,0,0]=2 81 B9R1.33 CC1=C(CCO)SC=N1 8417 [0,1,0,0,0,0|2,0,0]=3 82 B9R1.33 CCOC1=C(C)N=CO1 8651 [0,1,0,0,0,0|3,0,0]=4 83 B9R1.8 BrCCC1=CC=CN=C1 21399 [0,0,0,0,0,1|2,0,0]=3 84 B9R1.8 BrCCC1=NC=CC=C1 23421 [0,0,0,0,0,1|2,0,1]=4 85 B9R1.8 CCCC1=CC=CC=C1 10852 [0,0,0,0,0,1|3,0,0]=4 86 B9R1.8 CCCC1=CC=NC=C1 15021 [0,0,0,0,0,1|2,0,0]=3 87 B9R1.8 CCOC1=CC=NC=C1 1125 [0,0,0,0,0,1|3,0,0]=4 88 B9R1.8 ClCCC1=CC=CC=C1 26674 [0,0,0,0,0,1|3,0,0]=4 89 B9R1.8 ClCCC1=CC=CN=C1 23929 [0,0,0,0,0,1|2,0,0]=3 90 B9R1.8 NCCC1=CC=CN=C1 13196 [0,0,0,0,0,1|1,0,0]=2 91 B9R1.8 NCCC1=CC=CN=C1 14084 [0,0,0,0,0,1|1,0,0]=2 92 B9R1.8 NCCC1=CC=NC=C1 13447 [0,0,0,0,0,1|1,0,0]=2 93 B9R1.8 NCCC1=NC=CC=C1 2592 [0,0,0,0,0,1|1,0,1]=3 94 B9R1.8 NCCc1ccccc1 21077 [0,0,0,0,0,1|2,0,0]=3 95 B9R1.8 NNCC1=CC=CC=C1 29056 [0,0,0,0,0,1|3,0,0]=4 96 B9R1.8 NOCC1=CC=CC=C1 24804 [0,0,0,0,0,1|3,0,0]=4 97 B9R1.8 NOCC1=CC=CC=C1 7095 [0,0,0,0,0,1|3,0,0]=4 98 B9R1.8 OCCC1=NC=CC=C1 2593 [0,0,0,0,0,1|2,0,1]=4 99 B9R1.8 SCCC1=CC=CN=C1 25052 [0,0,0,0,0,1|2,0,0]=3 100 B9R1.8 SCCC1=NC=CC=C1 25015 [0,0,0,0,0,1|2,0,1]=4 101 B6R1.2 BrC1=CN=CS1 2077 [2,0,0,0,0,0|2,0,0]=4 102 B6R1.2 CC1=CC=CO1 11230 [2,0,0,0,0,0|2,0,0]=4 103 B6R1.2 CC1=CC=CS1 5204 [2,0,0,0,0,0|2,0,0]=4 104 B6R1.2 CC1=CC=NN1 10442 [2,0,0,0,0,0|2,0,0]=4 105 B6R1.2 CC1=CC=NO1 8634 [2,0,0,0,0,0|2,0,0]=4 106 B6R1.2 CC1=CC=NS1 45145 [2,0,0,0,0,0|2,0,0]=4 107 B6R1.2 CC1=CNC=C1 13921 [2,0,0,0,0,0|1,0,1]=4 108 B6R1.2 CC1=CNC=N1 7153 [2,0,0,0,0,0|0,0,2]=4 109 B6R1.2 CC1=CNN=C1 13055 [2,0,0,0,0,0|2,0,0]=4 110 B6R1.2 CC1=COC=C1 19993 [2,0,0,0,0,0|2,0,0]=4 111 B6R1.2 CC1=COC=N1 23604 [2,0,0,0,0,0|1,0,1]=4 112 B6R1.2 CC1=CON=C1 24245 [2,0,0,0,0,0|2,0,0]=4 113 B6R1.2 CC1=CSC=C1 5565 [2,0,0,0,0,0|2,0,0]=4 114 B6R1.2 CC1=CSC=N1 23683 [2,0,0,0,0,0|1,0,1]=4 115 B6R1.2 CC1=NC=CN1 8049 [2,0,0,0,0,0|2,0,0]=4 116 B6R1.2 CC1=NN=NN1 9130 [2,0,0,0,0,0|2,0,0]=4 117 B6R1.2 CN1C=CN=C1 15971 [2,0,0,0,0,0|2,0,0]=4 118 B6R1.2 CN1C=NC=N1 22534 [2,0,0,0,0,0|1,0,1]=4 119 B6R1.2 FC1=CN=CN1 13602 [2,0,0,0,0,0|1,0,0]=3 120 B6R1.2 IC1=CN=CS1 27981 [2,0,0,0,0,0|2,0,0]=4 121 B6R1.2 NC1=CC=CN1 13838 [2,0,0,0,0,0|1,0,0]=3 122 B6R1.2 NC1=CC=NO1 24641 [2,0,0,0,0,0|2,0,0]=4 123 B6R1.2 NC1=CC=NS1 24255 [2,0,0,0,0,0|2,0,0]=4 124 B6R1.2 NC1=CN=CS1 17251 [2,0,0,0,0,0|1,0,0]=3 125 B6R1.2 NC1=CN=CS1 20291 [2,0,0,0,0,0|1,0,0]=3 126 B6R1.2 NC1=CN=NS1 9996 [2,0,0,0,0,0|2,0,0]=4 127 B6R1.2 NC1=CNC=N1 19885 [2,0,0,0,0,0|0,0,2]=4 128 B6R1.2 NC1=CNN=C1 14988 [2,0,0,0,0,0|2,0,0]=4 129 B6R1.2 NC1=CON=C1 22316 [2,0,0,0,0,0|2,0,0]=4 130 B6R1.2 NC1=CSC=C1 14847 [2,0,0,0,0,0|2,0,0]=4 131 B6R1.2 NC1=CSC=C1 25687 [2,0,0,0,0,0|2,0,0]=4 132 B6R1.2 NC1=NC=CN1 23659 [2,0,0,0,0,0|2,0,0]=4 133 B6R1.2 NC1=NC=CN1 8378 [2,0,0,0,0,0|2,0,0]=4 134 B6R1.2 NC1=NC=NS1 11136 [2,0,0,0,0,0|1,0,1]=4 135 B6R1.2 NC1=NN=CS1 8411 [2,0,0,0,0,0|2,0,0]=4 136 B6R1.2 NC1=NN=NN1 9131 [2,0,0,0,0,0|2,0,0]=4 137 B8R1.1 CC1=CC=C(CN)O1 6995 [1,1,0,0,0,0|2,0,0]=4 138 B8R1.1 CCC1=NC(C)=CN1 15974 [1,1,0,0,0,0|2,0,0]=4 139 B8R1.1 ClCC1=CN=C(Cl)S1 17773 [1,1,0,0,0,0|2,0,0]=4 140 B8R1.1 NCC1=CC(Br)=CS1 17856 [1,1,0,0,0,0|2,0,0]=4 141 B8R1.1 NCC1=CN=C(Cl)S1 35681 [1,1,0,0,0,0|1,0,0]=3 142 B8R1.7 CC(=O)C1=CC=CN1 20915 [1,1,0,0,0,0|1,0,1]=4 143 B8R1.7 CC(C)C1=NC=CN1 15977 [1,1,0,0,0,0|2,0,0]=4 144 B8R1.7 O=C(O)C1=CN=CN1 9003 [1,1,0,0,0,0|1,0,1]=4 145 B8R1.11 CC1=C(CO)NC=N1 21058 [1,1,0,0,0,0|1,0,0]=3 146 B8R1.11 CN1C=NC=C1C=O 8047 [1,1,0,0,0,0|1,0,1]=4 147 B8R1.11 CN1C=NC=C1CO 8983 [1,1,0,0,0,0|1,0,0]=3 148 B8R1.11 CN1C=NN=C1CO 24630 [1,1,0,0,0,0|2,0,0]=4 149 B8R1.11 NCC1=C(Br)SC=C1 5276 [1,1,0,0,0,0|2,0,0]=4 150 B10R1.1 CCCC1=CN=C(Cl)N=C1 7036 [0,1,0,0,0,1|1,0,1]=4 151 B10R1.1 CCCC1=CN=C(S)N=C1 9576 [0,1,0,0,0,1|1,0,1]=4 152 B10R1.1 NCCC1=CC=C(Br)C=C1 27051 [0,1,0,0,0,1|2,0,0]=4 153 B10R1.1 NCCC1=CC=C(Cl)C=C1 36132 [0,1,0,0,0,1|2,0,0]=4 154 B10R1.1 NCCC1=CC=C(F)C=C1 16712 [0,1,0,0,0,1|2,0,0]=4 155 B10R1.1 NCCC1=CC=C(F)C=C1 29725 [0,1,0,0,0,1|2,0,0]=4 156 B10R1.1 NCCC1=CC=C(N)C=C1 19815 [0,1,0,0,0,1|2,0,0]=4 157 B10R1.1 NCCC1=CC=C(N)C=C1 25418 [0,1,0,0,0,1|2,0,0]=4 158 B10R1.1 NCCC1=CC=C(O)C=C1 16668 [0,1,0,0,0,1|2,0,0]=4 159 B10R1.4 NCCC1=C(Br)C=CC=C1 22238 [0,1,0,0,0,1|2,0,0]=4 160 B10R1.4 NCCC1=C(F)C=CC=C1 27340 [0,1,0,0,0,1|2,0,0]=4 161 B10R1.4 NCCC1=C(O)C=CC=C1 16394 [0,1,0,0,0,1|2,0,0]=4 162 B10R1.10 CCCC1=NC(Cl)=NC=C1 9829 [0,1,0,0,0,1|1,0,1]=4 163 B10R1.10 NCCC1=CC(Br)=CC=C1 17194 [0,1,0,0,0,1|2,0,0]=4 164 B10R1.10 NCCC1=CC(Br)=CC=C1 23432 [0,1,0,0,0,1|2,0,0]=4 165 B10R1.10 NCCC1=CC(F)=CC=C1 13958 [0,1,0,0,0,1|2,0,0]=4 166 B10R1.10 NCCC1=CC(N)=CC=C1 5799 [0,1,0,0,0,1|2,0,0]=4 167 B10R1.10 NCCC1=CC(O)=CC=C1 21937 [0,1,0,0,0,1|2,0,0]=4 168 B10R1.10 NCCC1=CC=CC(N)=C1 11375 [0,1,0,0,0,1|2,0,0]=4 169 B10R1.15 CC(CN)C1=CC=CC=C1 16143 [0,1,0,0,0,1|2,0,0]=4 170 B10R1.15 C[C@H](CN)C1=CC=CC=C1 21084 [0,1,0,0,0,1|2,0,0]=4 171 B10R1.15 NCC(O)C1=CC=CC=C1 44911 [0,1,0,0,0,1|2,0,0]=4 172 B10R1.15 NC[C@@H](O)C1=CC=CC=C1 13836 [0,1,0,0,0,1|2,0,0]=4 173 B10R1.15 NC[C@H](O)C1=CC=CC=C1 14747 [0,1,0,0,0,1|2,0,0]=4 174 B10R1.17 CNCCC1=CC=NC=C1 14195 [0,1,0,0,0,1|1,0,0]=3 175 B10R1.17 NCCCC1=CC=CN=C1 23791 [0,1,0,0,0,1|1,0,0]=3 176 B10R1.17 NCCOC1=CC=CC=C1 14773 [0,1,0,0,0,1|2,0,0]=4 177 B10R1.17 NCCOC1=CC=CC=C1 15299 [0,1,0,0,0,1|2,0,0]=4 178 B10R1.17 NNCCC1=CC=CC=C1 16246 [0,1,0,0,0,1|2,0,0]=4 179 B10R1.17 NNCOC1=CC=CN=C1 16450 [0,1,0,0,0,1|2,0,0]=4 180 B10R1.17 OCCCC1=CC=CN=C1 13083 [0,1,0,0,0,1|2,0,0]=4 181 B10R1.17 OCCCC1=CC=NC=C1 13084 [0,1,0,0,0,1|2,0,0]=4 182 B10R1.16 CC1=CN=C(CCCN)N1 24979 [0,2,0,0,0,0|2,0,0]=4 183 B10R1.16 NCCCC1=CN=C(N)N1 16137 [0,2,0,0,0,0|0,0,0]=2 184 B10R1.27 CCC(N)CC1=NN=NN1 32093 [0,2,0,0,0,0|2,0,0]=4 185 B10R1.27 CNC(C)CC1=CC=CS1 24793 [0,2,0,0,0,0|2,0,0]=4 186 B10R1.27 N[C@H](C=O)CC1=CNC=N1 24984 [0,2,0,0,0,0|0,0,2]=4 187 B8R1.2 NCC1=CC=CN=C1 11140 [0,0,1,1,0,0|1,0,1]=4 188 B8R1.2 NCC1=CC=NC=C1 12407 [0,0,1,1,0,0|1,0,1]=4 189 B8R1.5 NC1=CC=CN=C1N 1296 [0,0,1,1,0,0|0,0,2]=4 190 B8R1.5 NC1=CC=CN=C1N 5394 [0,0,1,1,0,0|0,0,2]=4 191 B8R1.5 NC1=NC=CN=C1N 32139 [0,0,1,1,0,0|1,0,1]=4 192 B8R1.4 NC1=CN=CC(N)=C1 2257 [0,0,1,1,0,0|0,0,2]=4 193 B8R1.4 NC1=CN=CC(N)=N1 32132 [0,0,1,1,0,0|1,0,1]=4 194 B8R1.4 O=C1CCNC(=O)N1 35825 [0,0,1,1,0,0|2,0,0]=4 195 B10R2.7 C1=CC=C2NCCC2=C1 7502 [0,0,0,1,0,1|2,0,0]=4 196 B10R2.7 C1=CN=C2CCCC2=C1 15900 [0,0,0,1,0,1|2,0,0]=4 197 B10R2.7 C1=CN=C2NCCC2=C1 18022 [0,0,0,1,0,1|1,0,0]=3 198 B10R2.7 C1=NC=C2NCCC2=C1 18023 [0,0,0,1,0,1|1,0,0]=3 199 B10R2.2 NC1=NC2=C(CCC2)S1 33358 [0,1,0,1,0,0|2,0,0]=4 200 B10R2.2 N[C@H]1CC2=NC=CN2C1 34640 [0,1,0,1,0,0|2,0,0]=4