0 B5R1.1 C1=CNC=N1 AT25065 [0,0,0,0,0,0|1,0,0]=1 1 B5R1.1 C1=CNC=N1 T71525 [0,0,0,0,0,0|1,0,0]=1 2 B5R1.1 C1=CNC=N1 T72823 [0,0,0,0,0,0|1,0,0]=1 3 B5R1.1 C1=NCCO1 F18129 [0,0,0,0,0,0|1,0,3]=4 4 B5R1.1 C1=NNCC1 F12428 [0,0,0,0,0,0|1,0,2]=3 5 B5R1.1 C1CNOC1 F14141 [0,0,0,0,0,0|1,0,3]=4 6 B6R1.2 BrC1=CC=NS1 AT21099 [0,1,0,0,0,0|1,0,1]=3 7 B6R1.2 CC1=CN=CO1 C77581 [0,1,0,0,0,0|1,0,1]=3 8 B6R1.2 CC1=NC=CO1 O10838 [0,1,0,0,0,0|1,0,1]=3 9 B6R1.2 CC1=NSC=C1 AC6637 [0,1,0,0,0,0|1,0,1]=3 10 B6R1.2 ClC1=CSN=C1 F13704 [0,1,0,0,0,0|1,0,1]=3 11 B6R1.2 ClC1=NC=CO1 F20650 [0,1,0,0,0,0|1,0,1]=3 12 B6R1.2 ClC1=NC=NN1 O11392 [0,1,0,0,0,0|2,0,0]=3 13 B6R1.2 ClC1=NN=CN1 O10979 [0,1,0,0,0,0|2,0,0]=3 14 B6R1.2 ClC1=NSC=C1 F19768 [0,1,0,0,0,0|1,0,1]=3 15 B6R1.2 ClC1=NSN=C1 AT12128 [0,1,0,0,0,0|2,0,1]=4 16 B6R1.2 IC1=NN=CS1 C74707 [0,1,0,0,0,0|2,0,1]=4 17 B6R1.2 N=C1NCCN1 AT25110 [0,1,0,0,0,0|1,0,2]=4 18 B6R1.2 NC1=CC=CS1 44128 [0,1,0,0,0,0|1,0,0]=2 19 B6R1.2 NC1=CC=CS1 F10359 [0,1,0,0,0,0|1,0,0]=2 20 B6R1.2 NC1=CC=NS1 W16800 [0,1,0,0,0,0|1,0,1]=3 21 B6R1.2 NC1=CNC=N1 P20245 [0,1,0,0,0,0|1,0,0]=2 22 B6R1.2 NC1=CNN=N1 AT26923 [0,1,0,0,0,0|2,0,0]=3 23 B6R1.2 O=C1CCON1 A11072 [0,1,0,0,0,0|1,0,2]=4 24 B6R1.2 O=C1CNCN1 C15062 [0,1,0,0,0,0|1,0,2]=4 25 B6R1.2 OC1=CON=C1 AT21052 [0,1,0,0,0,0|1,0,1]=3 26 B6R1.2 OC1=NN=CS1 AT18843 [0,1,0,0,0,0|2,0,1]=4 27 B6R1.2 SC1=NC=CO1 AT18533 [0,1,0,0,0,0|1,0,1]=3 28 B6R1.2 [2H]N1C=CC=C1 D98995 [0,1,0,0,0,0|0,0,0]=1 29 B4R0.2 C=C=CCC T72673 [0,0,1,0,0,0|1,0,2]=4 30 B4R0.2 C=CCCI C77576 [0,0,1,0,0,0|1,0,2]=4 31 B4R0.2 C=CCCN AT25938 [0,0,1,0,0,0|0,0,2]=3 32 B4R0.2 CC\C=C\Br F11593 [0,0,1,0,0,0|1,0,2]=4 33 B4R0.2 O=C\C=N/O F18478 [0,0,1,0,0,0|2,0,1]=4 34 B4R0.2 O=C\C=N\O F18186 [0,0,1,0,0,0|2,0,1]=4 35 B6R1.1 C1=COCCO1 T71041 [0,0,0,0,0,1|1,0,2]=4 36 B5R0.1 C=CCC(=C)C T72918 [0,1,1,0,0,0|1,0,0]=3 37 B5R0.1 C=CC[C@H](C)N AT12969 [0,1,1,0,0,0|0,0,2]=4 38 B5R0.2 C=CCCON S12259 [0,1,1,0,0,0|0,0,2]=4 39 B5R0.2 C=CCNC#N D77561 [0,1,1,0,0,0|0,0,2]=4 40 B5R0.2 C\C=C\CCN AT22492 [0,1,1,0,0,0|0,0,2]=4 41 B5R0.2 N\N=C\C=N\N D72709 [0,1,1,0,0,0|2,0,0]=4 42 B5R0.3 CN(C=O)C=O A11155 [0,1,1,0,0,0|2,0,0]=4 43 B5R1.2 O=C1CNC1 D87722 [0,1,0,0,1,0|0,0,2]=4 44 B7R1.3 BrC1=CCCNC1 D85784 [0,1,0,0,0,1|0,0,2]=4 45 B7R1.3 ClC1=CC=NC=C1 F17303 [0,1,0,0,0,1|0,0,1]=3 46 B7R1.3 ClC1=CN=NC=C1 F19795 [0,1,0,0,0,1|0,0,1]=3 47 B7R1.3 ClC1=NC=CC=N1 F20795 [0,1,0,0,0,1|0,0,1]=3 48 B7R1.3 ClC1=NC=NC=C1 F18311 [0,1,0,0,0,1|0,0,1]=3 49 B7R1.3 FC1=CC=NC=C1 F19691 [0,1,0,0,0,1|0,0,1]=3 50 B7R1.3 FC1=CN=CN=C1 F14737 [0,1,0,0,0,1|0,0,1]=3 51 B7R1.3 F[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1 40525 [0,1,0,0,0,1|1,0,0]=3 52 B7R1.3 IC1=NC=NC=C1 C15557 [0,1,0,0,0,1|0,0,1]=3 53 B7R1.3 O=C1C=NCN=C1 36727 [0,1,0,0,0,1|0,0,2]=4 54 B7R1.3 O=C1C=NN=CN1 F30273 [0,1,0,0,0,1|1,0,0]=3 55 B7R1.3 OC1=CN=NC=C1 O12057 [0,1,0,0,0,1|0,0,1]=3 56 B7R1.3 SC1=NN=CC=C1 AT13031 [0,1,0,0,0,1|0,0,1]=3 57 B7R1.3 [15NH2]C1=CC=CC=C1 41405 [0,1,0,0,0,1|1,0,0]=3 58 B7R1.3 [2H]C1=CC=CC=C1 D98570 [0,1,0,0,0,1|1,0,0]=3 59 B7R1.3 [2H]C1=CC=NC=C1 D98795 [0,1,0,0,0,1|0,0,1]=3 60 B7R1.3 [2H]C1=NC=CC=C1 D98277 [0,1,0,0,0,1|0,0,1]=3 61 B7R1.1 BrCC1=CN=CS1 70967 [0,2,0,0,0,0|1,0,1]=4 62 B7R1.1 BrCC1=CNC=N1 AT15560 [0,2,0,0,0,0|1,0,0]=3 63 B7R1.1 BrCC1=COC=N1 F13651 [0,2,0,0,0,0|1,0,1]=4 64 B7R1.1 BrCC1=CSC=N1 70966 [0,2,0,0,0,0|1,0,1]=4 65 B7R1.1 C=CC1=NC=CS1 C72532 [0,2,0,0,0,0|1,0,1]=4 66 B7R1.1 CCC1=CN=CO1 C77473 [0,2,0,0,0,0|1,0,1]=4 67 B7R1.1 CCC1=COC=N1 C77618 [0,2,0,0,0,0|1,0,1]=4 68 B7R1.1 CCC1=NN=CN1 AT12320 [0,2,0,0,0,0|2,0,0]=4 69 B7R1.1 CNC1=CNN=C1 AT23101 [0,2,0,0,0,0|1,0,0]=3 70 B7R1.1 CNC1=NC=CS1 H11141 [0,2,0,0,0,0|1,0,1]=4 71 B7R1.1 COC1=NSC=C1 AT11777 [0,2,0,0,0,0|1,0,1]=4 72 B7R1.1 ClCC1=CN=CS1 F13827 [0,2,0,0,0,0|1,0,1]=4 73 B7R1.1 ClCC1=CNC=N1 70851 [0,2,0,0,0,0|1,0,0]=3 74 B7R1.1 ClCC1=COC=N1 C16353 [0,2,0,0,0,0|1,0,1]=4 75 B7R1.1 ClCC1=CSC=C1 AT17055 [0,2,0,0,0,0|1,0,0]=3 76 B7R1.1 ClCC1=NC=CN1 35198 [0,2,0,0,0,0|1,0,0]=3 77 B7R1.1 ClCC1=NC=CS1 AC6679 [0,2,0,0,0,0|1,0,1]=4 78 B7R1.1 ClCN1C=CC=N1 79341 [0,2,0,0,0,0|1,0,0]=3 79 B7R1.1 N#CC1=CNN=C1 O10410 [0,2,0,0,0,0|1,0,0]=3 80 B7R1.1 NCC1=CC=NN1 P10323 [0,2,0,0,0,0|1,0,0]=3 81 B7R1.1 NCC1=CC=NS1 AT13366 [0,2,0,0,0,0|1,0,1]=4 82 B7R1.1 NCC1=CNC=N1 C90275 [0,2,0,0,0,0|1,0,0]=3 83 B7R1.1 NCC1=CNN=C1 83328 [0,2,0,0,0,0|1,0,0]=3 84 B7R1.1 NCC1=COC=C1 61502 [0,2,0,0,0,0|1,0,0]=3 85 B7R1.1 NCC1=COC=N1 73632 [0,2,0,0,0,0|1,0,1]=4 86 B7R1.1 NCC1=CSN=C1 AT21214 [0,2,0,0,0,0|1,0,1]=4 87 B7R1.1 NCC1=NC=NN1 S10770 [0,2,0,0,0,0|2,0,0]=4 88 B7R1.1 NCC1=NNC=N1 C14327 [0,2,0,0,0,0|2,0,0]=4 89 B7R1.1 NCC1=NSC=C1 P10783 [0,2,0,0,0,0|1,0,1]=4 90 B7R1.1 NNC1=CC=CS1 W17128 [0,2,0,0,0,0|1,0,0]=3 91 B7R1.1 NNC1=NC=CN1 25904 [0,2,0,0,0,0|1,0,0]=3 92 B7R1.1 NNC1=NC=CS1 D87841 [0,2,0,0,0,0|1,0,1]=4 93 B7R1.1 O=CC1=CSN=C1 83208 [0,2,0,0,0,0|1,0,1]=4 94 B7R1.1 OCC1=CC=CN1 AT16114 [0,2,0,0,0,0|0,0,0]=2 95 B7R1.1 OCC1=CC=NN1 H11417 [0,2,0,0,0,0|1,0,0]=3 96 B7R1.1 OCC1=NC=CN1 D72609 [0,2,0,0,0,0|1,0,0]=3 97 B7R1.1 OCC1=NNN=C1 D78628 [0,2,0,0,0,0|2,0,0]=4 98 B7R1.1 SCC1=CC=CS1 T72725 [0,2,0,0,0,0|1,0,0]=3 99 B7R1.2 BrC1=CN=C(I)N1 P17529 [0,2,0,0,0,0|1,0,0]=3 100 B7R1.2 BrC1=CN=C(I)S1 89501 [0,2,0,0,0,0|1,0,1]=4 101 B7R1.2 BrC1=CNC(Br)=N1 C16160 [0,2,0,0,0,0|1,0,0]=3 102 B7R1.2 BrC1=CSC(I)=C1 F10349 [0,2,0,0,0,0|1,0,0]=3 103 B7R1.2 BrC1=NC=C(I)S1 F16091 [0,2,0,0,0,0|1,0,1]=4 104 B7R1.2 CC1=CC(Br)=CO1 I11460 [0,2,0,0,0,0|1,0,0]=3 105 B7R1.2 CC1=CC(N)=CS1 27442 [0,2,0,0,0,0|1,0,0]=3 106 B7R1.2 CC1=CC(N)=NS1 A51223 [0,2,0,0,0,0|1,0,1]=4 107 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,2,0,0,0,0|1,0,0]=3 108 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,2,0,0,0,0|1,0,1]=4 109 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,2,0,0,0,0|1,0,1]=4 110 B7R1.2 CC1=CN=C(N)N1 27977 [0,2,0,0,0,0|1,0,0]=3 111 B7R1.2 CC1=COC(Br)=N1 AT18461 [0,2,0,0,0,0|1,0,1]=4 112 B7R1.2 CC1=COC(Cl)=N1 A51023 [0,2,0,0,0,0|1,0,1]=4 113 B7R1.2 CC1=CSC(N)=C1 N12877 [0,2,0,0,0,0|1,0,0]=3 114 B7R1.2 CC1=CSC(N)=C1 S11464 [0,2,0,0,0,0|1,0,0]=3 115 B7R1.2 CC1=CSC(S)=C1 AT16548 [0,2,0,0,0,0|1,0,0]=3 116 B7R1.2 CC1=NC(Br)=NN1 98648 [0,2,0,0,0,0|2,0,0]=4 117 B7R1.2 CC1=NC(Cl)=NN1 AT12255 [0,2,0,0,0,0|2,0,0]=4 118 B7R1.2 CC1=NC(N)=CS1 AC2762 [0,2,0,0,0,0|1,0,1]=4 119 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,2,0,0,0,0|1,0,1]=4 120 B7R1.2 CC1=NC=C(Cl)S1 AT15021 [0,2,0,0,0,0|1,0,1]=4 121 B7R1.2 CC1=NC=C(N)S1 D85841 [0,2,0,0,0,0|1,0,1]=4 122 B7R1.2 CC1=NSC(I)=C1 W12926 [0,2,0,0,0,0|1,0,1]=4 123 B7R1.2 CC1=NSC(N)=C1 C77679 [0,2,0,0,0,0|1,0,1]=4 124 B7R1.2 CN1C=C(F)C=N1 D79458 [0,2,0,0,0,0|1,0,0]=3 125 B7R1.2 CN1C=CC(N)=C1 77871 [0,2,0,0,0,0|0,0,0]=2 126 B7R1.2 CN1C=C[N+](C)=C1 91466 [0,2,0,0,0,0|1,0,0]=3 127 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,2,0,0,0,0|2,0,0]=4 128 B7R1.2 CN1C=NC(Cl)=N1 AT12342 [0,2,0,0,0,0|2,0,0]=4 129 B7R1.2 CN1C=NC(N)=C1 F13269 [0,2,0,0,0,0|1,0,0]=3 130 B7R1.2 CN1C=NC(N)=N1 AT12103 [0,2,0,0,0,0|2,0,0]=4 131 B7R1.2 CN1N=CC(N)=N1 F13454 [0,2,0,0,0,0|2,0,0]=4 132 B7R1.2 ClC1=CC=C(I)S1 C74472 [0,2,0,0,0,0|1,0,0]=3 133 B7R1.2 ClC1=CSC(Br)=C1 AT16371 [0,2,0,0,0,0|1,0,0]=3 134 B7R1.2 ClC1=NNC(Br)=N1 AT12317 [0,2,0,0,0,0|2,0,0]=4 135 B7R1.2 FC1=NC(Br)=CS1 AT14873 [0,2,0,0,0,0|1,0,1]=4 136 B7R1.2 IC1=COC(I)=N1 D76854 [0,2,0,0,0,0|1,0,1]=4 137 B7R1.2 NC1=CC(N)=NN1 F17293 [0,2,0,0,0,0|1,0,0]=3 138 B7R1.2 NC1=CC(N)=NO1 AT19796 [0,2,0,0,0,0|1,0,1]=4 139 B7R1.2 NC1=CC=C(Cl)S1 D87671 [0,2,0,0,0,0|1,0,0]=3 140 B7R1.2 NC1=CN=C(N)S1 C90580 [0,2,0,0,0,0|1,0,1]=4 141 B7R1.2 NC1=CSC(Br)=N1 70972 [0,2,0,0,0,0|1,0,1]=4 142 B7R1.2 NC1=CSC(Cl)=C1 38492 [0,2,0,0,0,0|1,0,0]=3 143 B7R1.2 NC1=CSC(Cl)=C1 P13129 [0,2,0,0,0,0|1,0,0]=3 144 B7R1.2 NC1=NN=C(Cl)N1 AT12443 [0,2,0,0,0,0|2,0,0]=4 145 B7R1.2 O=C1C=C(O)CN1 F14818 [0,2,0,0,0,0|0,0,1]=3 146 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,2,0,0,0,0|1,0,1]=4 147 B7R1.2 O=C1CCC(=S)N1 N13285 [0,2,0,0,0,0|0,0,2]=4 148 B7R1.2 O=C1CNC(=O)S1 C15052 [0,2,0,0,0,0|1,0,1]=4 149 B7R1.2 O=C1NC(=S)CS1 D74680 [0,2,0,0,0,0|1,0,1]=4 150 B7R1.2 O=C1NC(O)=CS1 D73417 [0,2,0,0,0,0|1,0,0]=3 151 B7R1.2 O=C1NN=C(Cl)S1 AT18993 [0,2,0,0,0,0|2,0,0]=4 152 B7R1.2 OC1=NC(Br)=NN1 AT12308 [0,2,0,0,0,0|2,0,0]=4 153 B7R1.2 OC1=NN=C(Cl)N1 AT21277 [0,2,0,0,0,0|2,0,0]=4 154 B7R1.2 S=C1CCC(=S)N1 N13284 [0,2,0,0,0,0|0,0,2]=4 155 B7R1.2 SC1=NC=C(Cl)S1 AT15027 [0,2,0,0,0,0|1,0,1]=4 156 B7R1.2 [2H]C1=CC=C([2H])S1 D99575 [0,2,0,0,0,0|1,0,0]=3 157 B7R1.4 BrC1=C(Br)SC=N1 C11305 [0,2,0,0,0,0|1,0,1]=4 158 B7R1.4 BrC1=C(I)C=CS1 AT16380 [0,2,0,0,0,0|1,0,0]=3 159 B7R1.4 CC1=C(Br)C=NN1 O11185 [0,2,0,0,0,0|1,0,0]=3 160 B7R1.4 CC1=C(Br)NN=N1 27531 [0,2,0,0,0,0|2,0,0]=4 161 B7R1.4 CC1=C(Br)OC=C1 F53471 [0,2,0,0,0,0|1,0,0]=3 162 B7R1.4 CC1=C(C)CNC1 AT22666 [0,2,0,0,0,0|0,0,2]=4 163 B7R1.4 CC1=C(I)NN=C1 72687 [0,2,0,0,0,0|1,0,0]=3 164 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,2,0,0,0,0|1,0,1]=4 165 B7R1.4 CC1=C(N)N=CN1 C15418 [0,2,0,0,0,0|1,0,0]=3 166 B7R1.4 CC1=C(N)NN=C1 P11216 [0,2,0,0,0,0|1,0,0]=3 167 B7R1.4 CC1=C(S)C=CS1 A10974 [0,2,0,0,0,0|1,0,0]=3 168 B7R1.4 CC1=CNN=C1I 72684 [0,2,0,0,0,0|1,0,0]=3 169 B7R1.4 CC1=NNC=C1Cl AT10929 [0,2,0,0,0,0|1,0,0]=3 170 B7R1.4 CC1=NOC=C1N AT19806 [0,2,0,0,0,0|1,0,1]=4 171 B7R1.4 CN1C=NN=C1Cl C90502 [0,2,0,0,0,0|2,0,0]=4 172 B7R1.4 CN1C=NN=C1I 98649 [0,2,0,0,0,0|2,0,0]=4 173 B7R1.4 CN1C=NN=C1N AT21330 [0,2,0,0,0,0|2,0,0]=4 174 B7R1.4 CN1C=NNC1=O AT21258 [0,2,0,0,0,0|2,0,0]=4 175 B7R1.4 CN1N=CC=C1Cl AT15843 [0,2,0,0,0,0|1,0,0]=3 176 B7R1.4 CN1N=CN=C1Cl AT12341 [0,2,0,0,0,0|2,0,0]=4 177 B7R1.4 CN1N=CNC1=O AT21264 [0,2,0,0,0,0|2,0,0]=4 178 B7R1.4 ClC1=C(Br)N=CN1 AT15551 [0,2,0,0,0,0|1,0,0]=3 179 B7R1.4 NC1=C(Br)C=CS1 C16366 [0,2,0,0,0,0|1,0,0]=3 180 B7R1.4 NC1=C(Cl)SC=C1 AT16569 [0,2,0,0,0,0|1,0,0]=3 181 B7R1.4 NC1=C(F)C=NN1 D96709 [0,2,0,0,0,0|1,0,0]=3 182 B7R1.4 NC1=CNN=C1N 37367 [0,2,0,0,0,0|1,0,0]=3 183 B7R1.4 NC1=NOC=C1Cl A50064 [0,2,0,0,0,0|1,0,1]=4 184 B7R1.4 NN1C=NNC1=O AT21265 [0,2,0,0,0,0|2,0,0]=4 185 B7R1.24 C1=CCCNCC1 C13802 [0,0,0,0,0,2|0,0,2]=4