0 B7R1.2 CC1=CC(C)=NN1 24489 [0,0,0,0,0,0|3,0,0]=3 1 B7R1.2 CC1=CN=C(N)N1 19128 [0,0,0,0,0,0|4,0,0]=4 2 B7R1.2 CC1=CNC(C)=N1 27471 [0,0,0,0,0,0|3,0,1]=4 3 B7R1.2 CC1=CSC(Br)=N1 17973 [0,0,0,0,0,0|4,0,0]=4 4 B7R1.2 CC1=CSC(Cl)=N1 18699 [0,0,0,0,0,0|4,0,0]=4 5 B7R1.2 CC1=NOC(N)=C1 26860 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.2 CC1=NSC(N)=N1 28479 [0,0,0,0,0,0|4,0,0]=4 7 B7R1.2 CN1C=C(Br)C=N1 28610 [0,0,0,0,0,0|3,0,1]=4 8 B7R1.2 O=C1C=CC(=O)O1 02328 [0,0,0,0,0,0|3,0,1]=4 9 B7R1.2 O=C1CCC(=O)N1 24498 [0,0,0,0,0,0|3,0,0]=3 10 B7R1.2 O=C1CCC(=O)O1 02106 [0,0,0,0,0,0|3,0,0]=3 11 B7R1.2 O=C1CNC(=O)N1 31508 [0,0,0,0,0,0|3,0,0]=3 12 B7R1.2 O=C1CSC(=O)N1 26950 [0,0,0,0,0,0|2,1,0]=3 13 B6R1.2 BrC1=COC=C1 26940 [1,0,0,0,0,0|1,0,1]=3 14 B6R1.2 BrC1=CON=C1 28611 [1,0,0,0,0,0|2,0,1]=4 15 B6R1.2 CC1=CSC=N1 26939 [1,0,0,0,0,0|2,0,1]=4 16 B6R1.2 CC1=NC=CN1 26928 [1,0,0,0,0,0|2,0,1]=4 17 B6R1.2 CC1=NCCC1 29954 [1,0,0,0,0,0|1,0,2]=4 18 B6R1.2 CN1C=CN=C1 00526 [1,0,0,0,0,0|3,0,0]=4 19 B6R1.2 IC1=NNC=C1 30713 [1,0,0,0,0,0|3,0,0]=4 20 B6R1.2 NC1=CC=CS1 28483 [1,0,0,0,0,0|1,1,1]=4 21 B6R1.2 NC1=NC=CO1 29492 [1,0,0,0,0,0|2,0,1]=4 22 B6R1.2 NC1=NNC=C1 24487 [1,0,0,0,0,0|3,0,0]=4 23 B6R1.2 O=C1C=CCN1 18447 [1,0,0,0,0,0|2,0,0]=3 24 B6R1.2 O=C1CCCC1 26774 [1,0,0,0,0,0|1,0,2]=4 25 B6R1.2 O=C1CCCN1 26934 [1,0,0,0,0,0|2,0,1]=4 26 B6R1.2 O=C1CCNC1 31268 [1,0,0,0,0,0|1,0,2]=4 27 B6R1.2 O=C1CCSC1 29785 [1,0,0,0,0,0|0,1,2]=4 28 B6R1.2 O=C1NCCO1 31325 [1,0,0,0,0,0|2,0,1]=4 29 B8R1.1 CC1=CNC(C=O)=N1 18048 [0,1,0,0,0,0|3,0,0]=4 30 B8R1.1 CC1=NC(C=O)=CO1 18743 [0,1,0,0,0,0|1,0,1]=3 31 B8R1.1 CC1=NC=C(C=O)S1 26308 [0,1,0,0,0,0|2,0,1]=4 32 B8R1.1 CC1=NOC(CN)=C1 19321 [0,1,0,0,0,0|2,0,0]=3 33 B8R1.1 CCC1=NNC(N)=C1 17738 [0,1,0,0,0,0|3,0,0]=4 34 B8R1.1 CN1C=C(C=O)C=N1 16984 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.1 NCC1=CC(=O)NO1 09524 [0,1,0,0,0,0|1,0,0]=2 36 B8R1.1 NCC1=NNC(=O)N1 19072 [0,1,0,0,0,0|3,0,0]=4 37 B8R1.1 NCC1CCC(=O)N1 19074 [0,1,0,0,0,0|2,0,1]=4 38 B8R1.1 O=C1CC[C@@H](CO)N1 06624 [0,1,0,0,0,0|2,0,1]=4 39 B8R1.1 O=CC1=CC(I)=CN1 26177 [0,1,0,0,0,0|3,0,0]=4 40 B8R1.18 CC1=CC(=O)OC1=O 02295 [0,1,0,0,0,0|2,0,0]=3 41 B8R1.18 CC1=NN(C)C(N)=C1 16993 [0,1,0,0,0,0|3,0,0]=4 42 B8R1.18 CN1CC(=O)N=C1N 02838 [0,1,0,0,0,0|3,0,0]=4 43 B8R1.18 CN1CC(=O)N=C1N 21878 [0,1,0,0,0,0|3,0,0]=4 44 B8R1.18 CN1CC(=O)NC1=O 31509 [0,1,0,0,0,0|3,0,0]=4 45 B8R1.18 NN1CC(=O)NC1=O 16997 [0,1,0,0,0,0|3,0,0]=4 46 B8R1.18 NN1CC(=O)NC1=O 17889 [0,1,0,0,0,0|3,0,0]=4 47 B8R1.50 CC1=NNC(C)=C1Br 25055 [0,1,0,0,0,0|3,0,0]=4 48 B8R1.50 CC1=NOC(C)=C1Br 27803 [0,1,0,0,0,0|2,0,0]=3 49 B8R1.50 CC1=NOC(N)=C1Cl 29103 [0,1,0,0,0,0|3,0,0]=4 50 B8R1.50 O=C1CCC(=O)N1Br 02285 [0,1,0,0,0,0|3,0,0]=4 51 B8R1.50 O=C1CCC(=O)N1Cl 24499 [0,1,0,0,0,0|3,0,0]=4 52 B8R1.50 O=C1CCC(=O)N1I 24500 [0,1,0,0,0,0|3,0,0]=4 53 B8R1.50 O=C1CCC(=O)N1O 00182 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.1 CCOC(=O)CN 03073 [0,0,1,0,0,0|2,0,1]=4 55 B6R0.2 CC(=O)CC(C)=O 02346 [0,0,1,0,0,0|0,0,2]=3 56 B6R0.2 CC(=O)OC(C)=O 00819 [0,0,1,0,0,0|1,0,1]=3 57 B6R0.2 CC(=O)OC(C)=O 30148 [0,0,1,0,0,0|1,0,1]=3 58 B6R0.2 CC(O)CC(=O)[O-] 22037 [0,0,1,0,0,0|1,0,2]=4 59 B6R0.2 O=C(O)CC(=O)O 02873 [0,0,1,0,0,0|2,0,1]=4 60 B8R1.3 CC1=CC=C(Cl)N=C1 28395 [0,0,0,0,0,1|2,0,1]=4 61 B8R1.3 CC1=CC=C(F)C=C1 30018 [0,0,0,0,0,1|2,0,1]=4 62 B8R1.3 CC1=CC=C(F)C=N1 31011 [0,0,0,0,0,1|2,0,1]=4 63 B8R1.3 CC1=CC=C(N)C=N1 28425 [0,0,0,0,0,1|2,0,1]=4 64 B8R1.3 CC1=CC=C(O)C=C1 02046 [0,0,0,0,0,1|1,0,2]=4 65 B8R1.3 CC1=CC=C(S)N=C1 28655 [0,0,0,0,0,1|1,1,1]=4 66 B8R1.3 CC1=CN=C(Br)C=C1 28196 [0,0,0,0,0,1|2,0,1]=4 67 B8R1.3 CC1=CN=C(C)C=N1 29787 [0,0,0,0,0,1|2,0,1]=4 68 B8R1.3 CC1=CN=C(F)C=C1 29327 [0,0,0,0,0,1|2,0,1]=4 69 B8R1.3 CC1=CN=C(N)C=C1 16973 [0,0,0,0,0,1|2,0,1]=4 70 B8R1.3 CC1=CN=C(N)C=N1 20422 [0,0,0,0,0,1|2,0,1]=4 71 B8R1.3 CC1=CN=C(O)C=C1 28671 [0,0,0,0,0,1|1,0,2]=4 72 B8R1.3 CC1=NC=C(Br)C=C1 16976 [0,0,0,0,0,1|2,0,1]=4 73 B8R1.3 CC1=NC=C(Cl)C=C1 28861 [0,0,0,0,0,1|2,0,1]=4 74 B8R1.3 CC1=NC=C(I)C=C1 29038 [0,0,0,0,0,1|2,0,1]=4 75 B8R1.3 CC1=NC=C(O)C=C1 27039 [0,0,0,0,0,1|1,0,2]=4 76 B8R1.3 NC1=CNC(=O)C=C1 29435 [0,0,0,0,0,1|2,0,1]=4 77 B8R1.3 O=C1C=CC(=O)NN1 01495 [0,0,0,0,0,1|3,0,0]=4 78 B8R1.4 CC1=CC(=O)CCC1 26783 [0,0,0,0,0,1|1,0,0]=2 79 B8R1.4 CC1=CC(Br)=CC=N1 17038 [0,0,0,0,0,1|2,0,1]=4 80 B8R1.4 CC1=CC(Br)=NC=C1 27873 [0,0,0,0,0,1|2,0,1]=4 81 B8R1.4 CC1=CC(N)=CC=N1 28156 [0,0,0,0,0,1|2,0,1]=4 82 B8R1.4 CC1=CC(O)=CC=C1 03571 [0,0,0,0,0,1|1,0,2]=4 83 B8R1.4 CC1=CC(O)=CN=C1 28367 [0,0,0,0,0,1|1,0,2]=4 84 B8R1.4 CC1=CC=CC(=O)N1 28328 [0,0,0,0,0,1|2,0,1]=4 85 B8R1.4 CC1=CC=CC(F)=C1 30020 [0,0,0,0,0,1|2,0,1]=4 86 B8R1.4 CC1=CC=CC(I)=C1 26769 [0,0,0,0,0,1|2,0,1]=4 87 B8R1.4 CC1=CC=NC(O)=C1 27954 [0,0,0,0,0,1|1,0,2]=4 88 B8R1.4 CC1=CN=CC(Br)=C1 17060 [0,0,0,0,0,1|2,0,1]=4 89 B8R1.4 CC1=CN=CC(C)=C1 27053 [0,0,0,0,0,1|2,0,1]=4 90 B8R1.4 CC1=CN=CC(Cl)=C1 28865 [0,0,0,0,0,1|2,0,1]=4 91 B8R1.4 CC1=CN=CC(F)=C1 17150 [0,0,0,0,0,1|2,0,1]=4 92 B8R1.4 CC1=CN=CC(N)=C1 17044 [0,0,0,0,0,1|2,0,1]=4 93 B8R1.4 CC1=CN=CC(N)=C1 29247 [0,0,0,0,0,1|2,0,1]=4 94 B8R1.4 CC1=CN=NC(=O)C1 26419 [0,0,0,0,0,1|2,0,1]=4 95 B8R1.4 CC1=CN=NC(Cl)=C1 26294 [0,0,0,0,0,1|3,0,0]=4 96 B8R1.4 CC1=NC=CC(Cl)=C1 27551 [0,0,0,0,0,1|2,0,1]=4 97 B8R1.4 O=C1C=C(Br)C=CN1 29326 [0,0,0,0,0,1|2,0,1]=4 98 B8R1.4 O=C1CCCC(=O)C1 24452 [0,0,0,0,0,1|2,0,1]=4 99 B8R1.4 O=C1COCC(=O)N1 23453 [0,0,0,0,0,1|2,0,0]=3 100 B5R0.1 CC(=O)NCO 02319 [1,0,1,0,0,0|1,0,1]=4 101 B5R0.1 CCOC(C)=O 00757 [1,0,1,0,0,0|0,0,2]=4 102 B5R0.1 CCOC(C)=O 30066 [1,0,1,0,0,0|0,0,2]=4 103 B5R0.1 CCOC(N)=O 27154 [1,0,1,0,0,0|1,0,1]=4 104 B5R0.1 CNCC(=O)O 01319 [1,0,1,0,0,0|1,0,1]=4 105 B5R0.1 CNCC(N)=O 06366 [1,0,1,0,0,0|2,0,0]=4 106 B5R0.1 C\C=C\C(=O)O 26844 [1,0,1,0,0,0|0,0,0]=2 107 B5R0.1 O=C(O)\C=C/Br 16527 [1,0,1,0,0,0|1,0,0]=3 108 B5R0.1 O=C(O)\C=C/I 16560 [1,0,1,0,0,0|1,0,0]=3 109 B5R0.3 CNC(=O)CN 03070 [1,0,1,0,0,0|2,0,0]=4 110 B5R0.3 COC(=O)CBr 14023 [1,0,1,0,0,0|2,0,0]=4 111 B5R0.3 COC(=O)CN 03074 [1,0,1,0,0,0|2,0,0]=4 112 B5R1.1 C1=CNN=C1 02354 [2,0,0,0,0,0|2,0,0]=4 113 B5R1.1 C1=CON=C1 01809 [2,0,0,0,0,0|1,0,0]=3 114 B7R0.2 CC(=O)\C=C(\C)O[Rh] 27231 [0,1,1,0,0,0|1,0,0]=3 115 B7R0.2 CCC(=O)\C=C(/C)O 24068 [0,1,1,0,0,0|1,0,0]=3 116 B7R0.2 COC(=O)\C=C(/C)N 27821 [0,1,1,0,0,0|2,0,0]=4 117 B7R0.5 CCOC(=O)C(C)O 27780 [0,1,1,0,0,0|1,0,1]=4 118 B7R0.6 CC(=O)CCC(C)=O 27195 [0,1,1,0,0,0|1,0,1]=4 119 B7R0.6 CC(=O)CNC(C)=O 18453 [0,1,1,0,0,0|1,0,1]=4 120 B7R0.6 CC(=O)NCC(=O)O 02611 [0,1,1,0,0,0|2,0,0]=4 121 B7R1.1 CNC1=CC=CS1 29398 [1,1,0,0,0,0|0,1,1]=4 122 B7R1.1 CNC1=NOC=C1 18181 [1,1,0,0,0,0|2,0,0]=4 123 B7R1.1 ClCC1=NC=CO1 18709 [1,1,0,0,0,0|1,0,1]=4 124 B7R1.1 NCC1=CC=NN1 17985 [1,1,0,0,0,0|2,0,0]=4 125 B7R1.1 NCC1=CC=NO1 18182 [1,1,0,0,0,0|1,0,0]=3 126 B7R1.1 NCC1=CN=CO1 20845 [1,1,0,0,0,0|1,0,1]=4 127 B7R1.1 O=CC1=CC=CO1 32011 [1,1,0,0,0,0|0,0,2]=4 128 B7R1.1 O=CC1=CC=CS1 26946 [1,1,0,0,0,0|2,0,0]=4 129 B7R1.1 O=CC1=COC=N1 19470 [1,1,0,0,0,0|1,0,1]=4 130 B7R1.1 O=CC1=CON=C1 17796 [1,1,0,0,0,0|1,0,1]=4 131 B7R1.1 O=CC1=NNC=C1 17422 [1,1,0,0,0,0|2,0,0]=4 132 B7R1.1 O=CC1=NOC=C1 17795 [1,1,0,0,0,0|1,0,0]=3 133 B7R1.1 OCC1=CC=CS1 14033 [1,1,0,0,0,0|0,1,1]=4 134 B7R1.1 OCC1=CC=NO1 17531 [1,1,0,0,0,0|1,0,0]=3 135 B7R1.1 OCC1=COC=C1 26943 [1,1,0,0,0,0|0,0,2]=4 136 B7R1.1 SCC1=CC=CO1 31196 [1,1,0,0,0,0|0,0,1]=3 137 B7R1.4 CC1=C(S)C=CO1 29781 [1,1,0,0,0,0|0,0,1]=3 138 B7R1.4 CC1OCCC1=O 29783 [1,1,0,0,0,0|0,0,2]=4 139 B9R1.1 CC1=CN=C(C=O)C=N1 26660 [0,1,0,0,0,1|1,0,1]=4 140 B9R1.69 CC1=CC(N)C(=O)N=C1 29469 [0,1,0,0,0,1|1,0,0]=3 141 B9R1.69 CC1=CNC(=O)NC1=O 00283 [0,1,0,0,0,1|2,0,0]=4 142 B9R1.69 CC1=NNC(=O)NC1=O 21741 [0,1,0,0,0,1|2,0,0]=4 143 B9R1.21 CCC1=NNC(C=O)=C1 26655 [0,2,0,0,0,0|2,0,0]=4 144 B9R1.35 CC1=CC(C(=O)O)=NO1 25497 [0,2,0,0,0,0|1,0,0]=3 145 B9R1.35 CC1=NNC(C(=O)O)=C1 24692 [0,2,0,0,0,0|2,0,0]=4 146 B9R1.35 O=C1C=C(C(=O)O)CC1 24056 [0,2,0,0,0,0|1,0,1]=4 147 B9R1.132 CC1=NNC(C=O)=C1Cl 26654 [0,2,0,0,0,0|2,0,0]=4 148 B9R1.37 CC1=C(C)C(=O)OC1=O 16567 [0,2,0,0,0,0|2,0,0]=4 149 B9R1.38 CC1(C)OC(=O)NC1=O 22021 [0,2,0,0,0,0|2,0,0]=4 150 B7R1.3 O=C1C=CCCC1 31546 [0,0,1,1,0,0|1,0,0]=3 151 B7R1.3 O=C1CCCOC1 19383 [0,0,1,1,0,0|0,0,2]=4 152 B5R0.5 CC(=O)C(=O)O 01522 [0,0,1,0,1,0|1,0,0]=3 153 B5R0.5 CC(=O)C(=O)[O-] 01189 [0,0,1,0,1,0|1,0,1]=4 154 B5R0.5 CC(=O)C(C)O 02002 [0,0,1,0,1,0|0,0,1]=3 155 B5R0.5 CC(=O)N(C)C 02302 [0,0,1,0,1,0|2,0,0]=4 156 B5R0.5 CC(O)C(=O)O 32027 [0,0,1,0,1,0|1,0,1]=4 157 B5R0.5 CC(O)C(=O)[O-] 01614 [0,0,1,0,1,0|1,0,1]=4 158 B5R0.5 CC(O)C(=O)[O-] 26499 [0,0,1,0,1,0|1,0,1]=4 159 B5R0.5 C[C@@H](O)C(=O)O 08023 [0,0,1,0,1,0|1,0,1]=4 160 B5R0.5 C[C@H](O)C(=O)O 21919 [0,0,1,0,1,0|1,0,1]=4 161 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [0,0,1,0,1,0|1,0,1]=4 162 B5R0.5 O=C(O)C(=O)O 00328 [0,0,1,0,1,0|2,0,0]=4 163 B5R0.5 O=C(O)C(=O)O 01241 [0,0,1,0,1,0|2,0,0]=4 164 B5R1.2 O=C1COC1 31468 [1,0,0,0,1,0|0,0,1]=3