0 B3R0.1 C=CCN CDS000416 [0,0,0,0,0,0|3,0,0]=3 1 B3R0.1 C=C[Hg]Cl S881899 [0,0,0,0,0,0|2,0,2]=4 2 B3R0.1 CCCC S124796 [0,0,0,0,0,0|2,0,0]=2 3 B3R0.1 CCNC CDS013740 [0,0,0,0,0,0|1,0,1]=2 4 B3R0.1 CC[Hg]Cl S659541 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.1 N#CCN R288616 [0,0,0,0,0,0|3,0,0]=3 6 B3R0.1 NCCN S573019 [0,0,0,0,0,0|3,0,0]=3 7 B3R0.1 [O-]CC[O-] R647071 [0,0,0,0,0,0|2,0,1]=3 8 B2R0.1 Cl[Cu]Cl CDS007432 [1,0,0,0,0,0|3,0,0]=4 9 B4R0.1 C#CC(C)N CDS010388 [0,1,0,0,0,0|2,0,0]=3 10 B4R0.1 C(=O)C(=O)[O-] S573140 [0,1,0,0,0,0|2,0,1]=4 11 B4R0.1 C=C(C)CN CDS003053 [0,1,0,0,0,0|2,0,1]=4 12 B4R0.1 CC(=O)CN CDS020585 [0,1,0,0,0,0|2,0,0]=3 13 B4R0.1 CC(C)NN CDS002505 [0,1,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(C)NN CDS002842 [0,1,0,0,0,0|1,0,1]=3 15 B4R0.1 CCB(O)O CDS003542 [0,1,0,0,0,0|1,0,1]=3 16 B4R0.1 CCC(=N)N CBR01339 [0,1,0,0,0,0|2,0,0]=3 17 B4R0.1 CCC(=O)[O-] CDS000543 [0,1,0,0,0,0|1,0,0]=2 18 B4R0.1 CCC(=S)N CDS000328 [0,1,0,0,0,0|1,1,0]=3 19 B4R0.1 CNC(=O)Cl CDS009330 [0,1,0,0,0,0|2,0,0]=3 20 B4R0.1 CSC(=O)C CDS001513 [0,1,0,0,0,0|2,0,0]=3 21 B4R0.1 NCC(F)F CDS002768 [0,1,0,0,0,0|3,0,0]=4 22 B4R0.1 O=C(O)CS CDS000504 [0,1,0,0,0,0|2,0,0]=3 23 B4R0.1 O=C([O-])CO CDS000626 [0,1,0,0,0,0|2,0,0]=3 24 B4R0.1 O=S(O)O[TlH2] S826111 [0,1,0,0,0,0|3,0,0]=4 25 B4R0.2 C#CCON SYX00221 [0,1,0,0,0,0|2,0,1]=4 26 B4R0.2 C=CCCN CDS021978 [0,1,0,0,0,0|2,0,0]=3 27 B4R0.2 CCCC[NH3+] S342920 [0,1,0,0,0,0|2,0,0]=3 28 B4R0.2 CC[PbH2]CC S818542 [0,1,0,0,0,0|2,0,0]=3 29 B4R0.2 CNCC#N CDS000167 [0,1,0,0,0,0|2,0,0]=3 30 B4R0.2 CNCC#N S570885 [0,1,0,0,0,0|2,0,0]=3 31 B4R0.2 CS[PbH2]SC S549991 [0,1,0,0,0,0|2,1,0]=4 32 B4R0.2 N#CCCI PH007185 [0,1,0,0,0,0|2,0,0]=3 33 B4R0.2 N#CCCN CDS007521 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.2 N#CCCS OTV000794 [0,1,0,0,0,0|2,0,0]=3 35 B4R0.2 NCCCF CDS007794 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.2 OC/C=C/Br S880973 [0,1,0,0,0,0|2,0,1]=4 37 B4R0.2 OCCCF CDS002969 [0,1,0,0,0,0|1,0,1]=3 38 B4R0.2 OCNCCl R464872 [0,1,0,0,0,0|1,0,2]=4 39 B4R0.2 SCCCN OTV000791 [0,1,0,0,0,0|1,1,0]=3 40 B3R0.2 BC(=O)O R277436 [1,1,0,0,0,0|1,0,1]=4 41 B3R0.2 CC(=O)O R252506 [1,1,0,0,0,0|0,0,1]=3 42 B3R0.2 CC(=O)O R252999 [1,1,0,0,0,0|0,0,1]=3 43 B3R0.2 CC(C)N CDS000378 [1,1,0,0,0,0|0,0,1]=3 44 B3R0.2 CN(C)C S434639 [1,1,0,0,0,0|1,0,1]=4 45 B3R0.2 CS(=O)[O-] S946621 [1,1,0,0,0,0|1,0,0]=3 46 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.1 C(=O)CC(C)O CDS019977 [0,2,0,0,0,0|1,0,0]=3 48 B5R0.1 C(=O)NC(C)C S378380 [0,2,0,0,0,0|0,0,1]=3 49 B5R0.1 C=C(C)CSC S866024 [0,2,0,0,0,0|2,0,0]=4 50 B5R0.1 CC(=O)CCN OTV000740 [0,2,0,0,0,0|1,0,0]=3 51 B5R0.1 CC(Br)CC#N CDS003547 [0,2,0,0,0,0|2,0,0]=4 52 B5R0.1 CC(C)C=NO S388378 [0,2,0,0,0,0|0,0,1]=3 53 B5R0.1 CC(C)CCCl S564524 [0,2,0,0,0,0|2,0,0]=4 54 B5R0.1 CC(O)CNN CBR01627 [0,2,0,0,0,0|1,0,1]=4 55 B5R0.1 CCNC(=N)N PH018983 [0,2,0,0,0,0|1,0,1]=4 56 B5R0.1 CCOC(=S)N PH003667 [0,2,0,0,0,0|1,1,0]=4 57 B5R0.1 CCOC(=S)[S-] R464988 [0,2,0,0,0,0|1,1,0]=4 58 B5R0.1 CCOC(=S)[S-] R533475 [0,2,0,0,0,0|1,1,0]=4 59 B5R0.1 CN(C)CCBr PH011840 [0,2,0,0,0,0|1,0,1]=4 60 B5R0.1 CN(C)CCO S573124 [0,2,0,0,0,0|1,0,1]=4 61 B5R0.1 CNCC(=O)C CBR02406 [0,2,0,0,0,0|1,0,0]=3 62 B5R0.1 CNCC(C)C CDS000422 [0,2,0,0,0,0|1,0,1]=4 63 B5R0.1 COCC(=N)N CBR01671 [0,2,0,0,0,0|2,0,0]=4 64 B5R0.1 COCC(=O)N S371874 [0,2,0,0,0,0|1,0,0]=3 65 B5R0.1 COC[C@@H](C)N CDS023796 [0,2,0,0,0,0|1,0,1]=4 66 B5R0.1 COC[C@H](C)N CDS001149 [0,2,0,0,0,0|1,0,1]=4 67 B5R0.1 CONC(=O)N S802999 [0,2,0,0,0,0|1,0,1]=4 68 B5R0.1 CSCC(=N)N OTV000870 [0,2,0,0,0,0|2,0,0]=4 69 B5R0.1 N=C(N)CCO PH014361 [0,2,0,0,0,0|2,0,0]=4 70 B5R0.1 NCCC(=O)N CDS000027 [0,2,0,0,0,0|1,0,0]=3 71 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,2,0,0,0,0|2,0,0]=4 72 B5R0.3 C(=O)C(S)CO S612626 [0,2,0,0,0,0|1,0,0]=3 73 B5R0.3 C/C(=N\O)/CS R262161 [0,2,0,0,0,0|0,0,2]=4 74 B5R0.3 C=CC(C)C#N PH011344 [0,2,0,0,0,0|2,0,0]=4 75 B5R0.3 C=CC(O)CBr TMT00686 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.3 CC(CN)CO CDS010871 [0,2,0,0,0,0|1,0,1]=4 77 B5R0.3 CCC(=O)CO R277614 [0,2,0,0,0,0|1,0,0]=3 78 B5R0.3 CCC(C)NN PH019109 [0,2,0,0,0,0|1,0,1]=4 79 B5R0.3 CCC(N)CC TMT00064 [0,2,0,0,0,0|2,0,0]=4 80 B5R0.3 CCC(O)CBr PH018186 [0,2,0,0,0,0|1,0,1]=4 81 B5R0.3 CCC(O)CN CDS000624 [0,2,0,0,0,0|1,0,1]=4 82 B5R0.3 CCN(O)CC S623067 [0,2,0,0,0,0|0,0,2]=4 83 B5R0.3 CC[Tl](Br)CC S837075 [0,2,0,0,0,0|2,0,0]=4 84 B5R0.3 CC[Tl](I)CC S837083 [0,2,0,0,0,0|2,0,0]=4 85 B5R0.3 CNC(=O)CCl OTV000964 [0,2,0,0,0,0|2,0,0]=4 86 B5R0.3 CNC(=O)NN CDS019843 [0,2,0,0,0,0|2,0,0]=4 87 B5R0.3 N#CC(Cl)CCl PH011445 [0,2,0,0,0,0|2,0,0]=4 88 B5R0.3 NC(CBr)CBr R150371 [0,2,0,0,0,0|2,0,0]=4 89 B5R0.3 NCC(Br)CBr R151203 [0,2,0,0,0,0|2,0,0]=4 90 B5R0.3 NCC(CN)N S741841 [0,2,0,0,0,0|2,0,0]=4 91 B5R0.3 OC(CF)CBr CDS019708 [0,2,0,0,0,0|2,0,0]=4 92 B5R0.4 CC(C)(O)CN CDS007515 [0,2,0,0,0,0|2,0,0]=4 93 B5R0.4 CCS(=O)(=O)[S-] S47822 [0,2,0,0,0,0|1,0,0]=3 94 B5R0.4 CNS(=O)(=O)Cl CDS007250 [0,2,0,0,0,0|2,0,0]=4 95 B5R0.4 O=S(=O)([O-])CBr S613940 [0,2,0,0,0,0|2,0,0]=4 96 B5R0.5 C=C(C)C(=O)C CDS000556 [0,2,0,0,0,0|1,0,1]=4 97 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,2,0,0,0,0|1,0,1]=4 98 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,2,0,0,0,0|1,0,1]=4 99 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,2,0,0,0,0|1,0,1]=4 100 B5R0.5 C=C(C)C(C)O T277479 [0,2,0,0,0,0|2,0,0]=4 101 B5R0.5 CC(=O)C(C)F CDS002853 [0,2,0,0,0,0|1,0,0]=3 102 B5R0.5 CC(C)C(=N)N CDS015019 [0,2,0,0,0,0|2,0,0]=4 103 B5R0.5 CC(C)C(=S)N PH006913 [0,2,0,0,0,0|1,1,0]=4 104 B5R0.5 CC(O)C(=O)[O-] S933260 [0,2,0,0,0,0|1,0,0]=3 105 B5R0.2 C#CCSCC R436380 [0,2,0,0,0,0|2,0,0]=4 106 B5R0.2 C(=O)CCC=C CDS000721 [0,2,0,0,0,0|1,0,0]=3 107 B5R0.2 C=C=CCCI T230871 [0,2,0,0,0,0|2,0,0]=4 108 B5R0.2 C=CCNCC PH014544 [0,2,0,0,0,0|1,0,1]=4 109 B5R0.2 C=CCSCC S620327 [0,2,0,0,0,0|2,0,0]=4 110 B5R0.2 C=CSCCO PH007226 [0,2,0,0,0,0|2,0,0]=4 111 B5R0.2 CCC/C=N/O S429139 [0,2,0,0,0,0|0,0,1]=3 112 B5R0.2 CCCCSC S447420 [0,2,0,0,0,0|1,1,0]=4 113 B5R0.2 CCCC[Hg]Cl S829617 [0,2,0,0,0,0|2,0,0]=4 114 B5R0.2 CCCNCC CDS000615 [0,2,0,0,0,0|1,0,1]=4 115 B5R0.2 CCCOCC CDS000380 [0,2,0,0,0,0|1,0,1]=4 116 B5R0.2 CCNNCC S814563 [0,2,0,0,0,0|1,0,1]=4 117 B5R0.2 CCOCCN CDS000379 [0,2,0,0,0,0|2,0,0]=4 118 B5R0.2 CCSCCO PH011451 [0,2,0,0,0,0|1,0,1]=4 119 B5R0.2 CNCCCBr PH013730 [0,2,0,0,0,0|1,0,1]=4 120 B5R0.2 COCCSC S698245 [0,2,0,0,0,0|1,0,1]=4 121 B5R0.2 CSCCC#N T160407 [0,2,0,0,0,0|2,0,0]=4 122 B5R0.2 OCCC#CI T240249 [0,2,0,0,0,0|2,0,0]=4 123 B5R1.2 O=C1CSC1 SYX00053 [0,1,0,1,0,0|1,0,0]=3 124 B5R1.3 CNC1CC1 CDS021441 [0,1,0,1,0,0|1,0,1]=4 125 B5R1.4 CC1CC1N CDS012259 [0,1,0,1,0,0|2,0,0]=4 126 B5R1.1 C1=CCNC1 ANV00248 [0,1,0,1,0,0|2,0,0]=4 127 B5R1.1 C1=NNCC1 CDS000117 [0,1,0,1,0,0|1,0,0]=3