0 B5R1.3 CNC1CC1 CDS021441 [0,0,0,0,0,0|3,0,0]=3 1 B6R1.3 CNCC1CC1 CBR00064 [0,1,0,0,0,0|2,0,0]=3 2 B6R1.3 NCCC1CC1 CDS004252 [0,1,0,0,0,0|2,0,0]=3 3 B6R1.7 NCC1(CC1)O CDS009576 [0,1,0,0,0,0|2,0,0]=3 4 B6R1.8 CC1OC1CO PH008155 [0,1,0,0,0,0|1,0,0]=2 5 B6R1.8 CCC1CC1N CDS012189 [0,1,0,0,0,0|2,0,0]=3 6 B6R1.11 CC(C)C1CC1 R289612 [0,1,0,0,0,0|2,0,0]=3 7 B6R1.11 CC(N)C1CC1 CDS018130 [0,1,0,0,0,0|2,0,0]=3 8 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,1,0,0,0,0|2,0,0]=3 9 B6R1.11 NC(=O)C1CC1 S455989 [0,1,0,0,0,0|2,0,1]=4 10 B6R1.11 NC(=S)C1CC1 PH011536 [0,1,0,0,0,0|2,0,1]=4 11 B4R0.1 C#CC(C)N CDS010388 [0,0,1,0,0,0|2,0,1]=4 12 B4R0.1 C=C(C)CN CDS003053 [0,0,1,0,0,0|2,0,1]=4 13 B4R0.1 CC(=O)CN CDS020585 [0,0,1,0,0,0|1,0,2]=4 14 B4R0.1 CC(C)NN CDS002505 [0,0,1,0,0,0|3,0,0]=4 15 B4R0.1 CC(C)NN CDS002842 [0,0,1,0,0,0|3,0,0]=4 16 B4R0.1 CCB(O)O CDS003542 [0,0,1,0,0,0|3,0,0]=4 17 B4R0.1 NCC(F)F CDS002768 [0,0,1,0,0,0|3,0,0]=4 18 B4R0.1 O=C(O)CS CDS000504 [0,0,1,0,0,0|2,0,1]=4 19 B4R0.2 C#CCON SYX00221 [0,0,1,0,0,0|2,0,1]=4 20 B4R0.2 C=CCCN CDS021978 [0,0,1,0,0,0|2,0,1]=4 21 B4R0.2 CCCC[NH3+] S342920 [0,0,1,0,0,0|2,0,0]=3 22 B4R0.2 CC[PbH2]CC S818542 [0,0,1,0,0,0|3,0,0]=4 23 B4R0.2 CNCC#N CDS000167 [0,0,1,0,0,0|2,0,1]=4 24 B4R0.2 CNCC#N S570885 [0,0,1,0,0,0|2,0,1]=4 25 B4R0.2 N#CCCI PH007185 [0,0,1,0,0,0|1,1,1]=4 26 B4R0.2 N#CCCN CDS007521 [0,0,1,0,0,0|2,0,1]=4 27 B4R0.2 N#CCCS OTV000794 [0,0,1,0,0,0|1,1,1]=4 28 B4R0.2 NCCCF CDS007794 [0,0,1,0,0,0|1,1,0]=3 29 B4R0.2 OC/C=C/Br S880973 [0,0,1,0,0,0|0,1,2]=4 30 B4R0.2 OCCCF CDS002969 [0,0,1,0,0,0|0,1,0]=2 31 B4R0.2 OCNCCl R464872 [0,0,1,0,0,0|1,0,0]=2 32 B4R0.2 SCCCN OTV000791 [0,0,1,0,0,0|1,1,0]=3 33 B6R1.6 BrCC1COC1 CDS024465 [0,0,0,0,0,1|0,1,0]=2 34 B6R1.6 COC1CNC1 CDS006482 [0,0,0,0,0,1|3,0,0]=4 35 B6R1.6 ICC1COC1 CDS024395 [0,0,0,0,0,1|0,1,0]=2 36 B6R1.6 N#CC1CCC1 CDS014291 [0,0,0,0,0,1|2,0,1]=4 37 B6R1.6 NCC1CCC1 CDS009558 [0,0,0,0,0,1|2,0,0]=3 38 B3R0.1 CCCC S124796 [1,0,1,0,0,0|1,0,0]=3 39 B3R0.1 CCNC CDS013740 [1,0,1,0,0,0|1,0,0]=3 40 B3R0.1 CC[Hg]Cl S659541 [1,0,1,0,0,0|1,0,0]=3 41 B3R0.1 NCCN S573019 [1,0,1,0,0,0|2,0,0]=4 42 B3R0.1 [O-]CC[O-] R647071 [1,0,1,0,0,0|1,0,1]=4 43 B3R0.2 CC(=O)O R252506 [1,0,1,0,0,0|1,0,1]=4 44 B3R0.2 CC(=O)O R252999 [1,0,1,0,0,0|1,0,1]=4 45 B3R0.2 CC(C)N CDS000378 [1,0,1,0,0,0|1,0,0]=3 46 B3R0.2 CN(C)C S434639 [1,0,1,0,0,0|2,0,0]=4 47 B5R0.1 C(=O)CC(C)O CDS019977 [0,1,1,0,0,0|1,0,0]=3 48 B5R0.1 CC(Br)CC#N CDS003547 [0,1,1,0,0,0|2,0,0]=4 49 B5R0.1 CC(C)CCCl S564524 [0,1,1,0,0,0|1,0,0]=3 50 B5R0.1 CC(O)CNN CBR01627 [0,1,1,0,0,0|1,0,0]=3 51 B5R0.1 CNCC(C)C CDS000422 [0,1,1,0,0,0|2,0,0]=4 52 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,1,0,0,0|2,0,0]=4 53 B5R0.1 COC[C@H](C)N CDS001149 [0,1,1,0,0,0|2,0,0]=4 54 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,1,0,0,0|1,0,1]=4 55 B5R0.3 C/C(=N\O)/CS R262161 [0,1,1,0,0,0|1,0,1]=4 56 B5R0.3 C=CC(O)CBr TMT00686 [0,1,1,0,0,0|0,1,1]=4 57 B5R0.3 CC(CN)CO CDS010871 [0,1,1,0,0,0|1,0,0]=3 58 B5R0.3 CCC(C)NN PH019109 [0,1,1,0,0,0|2,0,0]=4 59 B5R0.3 CCC(N)CC TMT00064 [0,1,1,0,0,0|2,0,0]=4 60 B5R0.3 CCC(O)CBr PH018186 [0,1,1,0,0,0|0,1,0]=3 61 B5R0.3 CCC(O)CN CDS000624 [0,1,1,0,0,0|1,0,0]=3 62 B5R0.3 CCN(O)CC S623067 [0,1,1,0,0,0|2,0,0]=4 63 B5R0.3 CNC(=O)CCl OTV000964 [0,1,1,0,0,0|0,0,2]=4 64 B5R0.3 N#CC(Cl)CCl PH011445 [0,1,1,0,0,0|1,0,1]=4 65 B5R0.3 NC(CBr)CBr R150371 [0,1,1,0,0,0|1,1,0]=4 66 B5R0.3 NCC(Br)CBr R151203 [0,1,1,0,0,0|1,1,0]=4 67 B5R0.3 NCC(CN)N S741841 [0,1,1,0,0,0|2,0,0]=4 68 B5R0.3 OC(CF)CBr CDS019708 [0,1,1,0,0,0|0,1,0]=3 69 B5R0.4 CC(C)(O)CN CDS007515 [0,1,1,0,0,0|1,0,0]=3 70 B5R0.5 C=C(C)C(C)O T277479 [0,1,1,0,0,0|1,0,1]=4 71 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,1,0,0,0|1,0,1]=4 72 B5R0.2 C=CSCCO PH007226 [0,1,1,0,0,0|1,0,1]=4 73 B5R0.2 CCC/C=N/O S429139 [0,1,1,0,0,0|1,0,1]=4 74 B5R0.2 CCCCSC S447420 [0,1,1,0,0,0|1,1,0]=4 75 B5R0.2 CCCC[Hg]Cl S829617 [0,1,1,0,0,0|1,0,0]=3 76 B5R0.2 CCCNCC CDS000615 [0,1,1,0,0,0|2,0,0]=4 77 B5R0.2 CCCOCC CDS000380 [0,1,1,0,0,0|1,0,0]=3 78 B5R0.2 CCOCCN CDS000379 [0,1,1,0,0,0|1,0,0]=3 79 B5R0.2 CCSCCO PH011451 [0,1,1,0,0,0|1,0,0]=3 80 B5R0.2 CNCCCBr PH013730 [0,1,1,0,0,0|1,1,0]=4 81 B5R0.2 COCCSC S698245 [0,1,1,0,0,0|1,0,0]=3 82 B5R0.2 CSCCC#N T160407 [0,1,1,0,0,0|1,1,0]=4 83 B5R0.2 OC/C=C/CO PH000110 [0,1,1,0,0,0|1,0,1]=4 84 B5R0.2 OCCC#CI T240249 [0,1,1,0,0,0|0,1,1]=4 85 B5R1.4 CC1CC1N CDS012259 [1,1,0,0,0,0|1,0,0]=3 86 B7R1.6 NCCC1CCC1 CBR02277 [0,1,0,0,0,1|2,0,0]=4 87 B7R1.6 NNCC1CCC1 PH019044 [0,1,0,0,0,1|2,0,0]=4 88 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,0,0,1|2,0,0]=4 89 B7R1.25 CC1(COC1)C=O CDS006155 [0,1,0,0,0,1|1,0,1]=4 90 B7R1.25 CC1(COC1)CBr CDS007824 [0,1,0,0,0,1|0,1,0]=3 91 B7R1.25 CC1(COC1)CN CDS019169 [0,1,0,0,0,1|1,0,0]=3 92 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,0,0,1|1,1,0]=4 93 B7R1.5 CC1CC1CNN PH019040 [0,2,0,0,0,0|2,0,0]=4 94 B7R1.7 CCCNC1CC1 CBR00141 [0,2,0,0,0,0|2,0,0]=4 95 B7R1.7 CCNCC1CC1 CBR01783 [0,2,0,0,0,0|2,0,0]=4 96 B7R1.7 NNCCC1CC1 PH019451 [0,2,0,0,0,0|2,0,0]=4 97 B7R1.7 O=COCC1CO1 PH008850 [0,2,0,0,0,0|1,0,0]=3 98 B7R1.20 CC(=O)CC1CC1 PH014420 [0,2,0,0,0,0|2,0,0]=4 99 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,2,0,0,0,0|2,0,0]=4 100 B7R1.21 CCCC1(CC1)N CBR00865 [0,2,0,0,0,0|2,0,0]=4 101 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,2,0,0,0,0|0,1,0]=3 102 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,2,0,0,0,0|2,0,0]=4 103 B7R1.22 CCC(N)C1CC1 CBR01739 [0,2,0,0,0,0|2,0,0]=4 104 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,2,0,0,0,0|0,0,0]=2 105 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,2,0,0,0,0|1,1,0]=4 106 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,2,0,0,0,0|2,0,0]=4 107 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,2,0,0,0,0|2,0,0]=4 108 B7R1.29 CCC1(CC1)CN CBR02370 [0,2,0,0,0,0|2,0,0]=4 109 B7R1.29 NCC1(CC1)CO CDS017302 [0,2,0,0,0,0|2,0,0]=4 110 B7R1.23 CCC1CC1(Br)Br R156574 [0,2,0,0,0,0|2,0,0]=4 111 B7R1.23 FC1(CC1CBr)F MNO000178 [0,2,0,0,0,0|1,1,0]=4 112 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,2,0,0,0,0|1,0,0]=3 113 B7R1.26 CC(C)(O)C1CC1 S671177 [0,2,0,0,0,0|2,0,0]=4 114 B7R2.13 C1OCC2C1O2 PHB00276 [0,1,0,1,0,0|1,0,0]=3 115 B7R1.1 BrCC1CCCC1 CDS005521 [0,0,0,0,0,2|1,1,0]=4 116 B7R1.1 BrCC1CCCO1 CDS001200 [0,0,0,0,0,2|0,1,0]=3 117 B7R1.1 CCC1C=CCC1 S416223 [0,0,0,0,0,2|2,0,0]=4 118 B7R1.1 ClCC1CCOC1 CDS022549 [0,0,0,0,0,2|0,0,0]=2 119 B7R1.1 NCC1CCCC1 SYX00193 [0,0,0,0,0,2|2,0,0]=4 120 B7R1.1 NCC1CCNC1 CDS009628 [0,0,0,0,0,2|2,0,0]=4 121 B7R1.1 O=CC1CCCO1 CDS005466 [0,0,0,0,0,2|1,0,1]=4 122 B7R1.1 OCC1CCCN1 CDS000339 [0,0,0,0,0,2|2,0,0]=4