0 B3R0.1 C=CCN CDS000416 [0,0,0,0,0,0|2,0,0]=2 1 B3R0.1 C=C[Hg]Cl S881899 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.1 CCCC S124796 [0,0,0,0,0,0|2,0,1]=3 3 B3R0.1 CCNC CDS013740 [0,0,0,0,0,0|3,0,0]=3 4 B3R0.1 CC[Hg]Cl S659541 [0,0,0,0,0,0|2,0,1]=3 5 B3R0.1 N#CCN R288616 [0,0,0,0,0,0|2,0,1]=3 6 B3R0.1 NCCN S573019 [0,0,0,0,0,0|2,0,1]=3 7 B3R0.1 [O-]CC[O-] R647071 [0,0,0,0,0,0|1,0,2]=3 8 B2R0.1 Cl[Cu]Cl CDS007432 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 C#CC(C)N CDS010388 [0,1,0,0,0,0|2,0,1]=4 10 B4R0.1 C(=O)C(=O)[O-] S573140 [0,1,0,0,0,0|1,0,1]=3 11 B4R0.1 C=C(C)CN CDS003053 [0,1,0,0,0,0|2,0,0]=3 12 B4R0.1 CC(=O)CN CDS020585 [0,1,0,0,0,0|1,0,0]=2 13 B4R0.1 CC(C)NN CDS002505 [0,1,0,0,0,0|3,0,0]=4 14 B4R0.1 CC(C)NN CDS002842 [0,1,0,0,0,0|3,0,0]=4 15 B4R0.1 CCB(O)O CDS003542 [0,1,0,0,0,0|2,0,1]=4 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|1,1,1]=4 22 B4R0.1 O=C(O)CS CDS000504 [0,1,0,0,0,0|1,0,0]=2 23 B4R0.1 O=C([O-])CO CDS000626 [0,1,0,0,0,0|1,0,0]=2 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|2,0,1]=4 28 B4R0.2 CC[PbH2]CC S818542 [0,1,0,0,0,0|2,0,1]=4 29 B4R0.2 CNCC#N CDS000167 [0,1,0,0,0,0|2,0,1]=4 30 B4R0.2 CNCC#N S570885 [0,1,0,0,0,0|2,0,1]=4 31 B4R0.2 N#CCCI PH007185 [0,1,0,0,0,0|1,1,1]=4 32 B4R0.2 N#CCCN CDS007521 [0,1,0,0,0,0|2,0,1]=4 33 B4R0.2 N#CCCS OTV000794 [0,1,0,0,0,0|1,1,1]=4 34 B4R0.2 NCCCF CDS007794 [0,1,0,0,0,0|1,1,1]=4 35 B4R0.2 OC/C=C/Br S880973 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.2 OCCCF CDS002969 [0,1,0,0,0,0|0,1,2]=4 37 B4R0.2 OCNCCl R464872 [0,1,0,0,0,0|0,0,2]=3 38 B4R0.2 SCCCN OTV000791 [0,1,0,0,0,0|1,1,1]=4 39 B3R0.2 BC(=O)O R277436 [1,1,0,0,0,0|1,0,0]=3 40 B3R0.2 CC(=O)O R252506 [1,1,0,0,0,0|0,0,0]=2 41 B3R0.2 CC(=O)O R252999 [1,1,0,0,0,0|0,0,0]=2 42 B3R0.2 CC(C)N CDS000378 [1,1,0,0,0,0|1,0,1]=4 43 B3R0.2 CN(C)C S434639 [1,1,0,0,0,0|2,0,0]=4 44 B3R0.2 CS(=O)[O-] S946621 [1,1,0,0,0,0|1,0,0]=3 45 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.1 C(=O)CC(C)O CDS019977 [0,2,0,0,0,0|1,0,0]=3 47 B5R0.1 C(=O)NC(C)C S378380 [0,2,0,0,0,0|1,0,0]=3 48 B5R0.1 C=C(C)CSC S866024 [0,2,0,0,0,0|2,0,0]=4 49 B5R0.1 C=COC(=O)C S458201 [0,2,0,0,0,0|1,0,1]=4 50 B5R0.1 CC(=O)/C=C\N S312274 [0,2,0,0,0,0|1,0,1]=4 51 B5R0.1 CC(=O)CCN OTV000740 [0,2,0,0,0,0|1,0,0]=3 52 B5R0.1 CC(C)C=NO S388378 [0,2,0,0,0,0|1,0,1]=4 53 B5R0.1 CC(C)CCCl S564524 [0,2,0,0,0,0|1,0,1]=4 54 B5R0.1 CCNC(=N)N PH018983 [0,2,0,0,0,0|2,0,0]=4 55 B5R0.1 CCOC(=S)N PH003667 [0,2,0,0,0,0|1,1,0]=4 56 B5R0.1 CCOC(=S)[S-] R464988 [0,2,0,0,0,0|1,1,0]=4 57 B5R0.1 CCOC(=S)[S-] R533475 [0,2,0,0,0,0|1,1,0]=4 58 B5R0.1 CNCC(=O)C CBR02406 [0,2,0,0,0,0|1,0,0]=3 59 B5R0.1 COCC(=N)N CBR01671 [0,2,0,0,0,0|2,0,0]=4 60 B5R0.1 COCC(=O)N S371874 [0,2,0,0,0,0|1,0,0]=3 61 B5R0.1 CONC(=O)N S802999 [0,2,0,0,0,0|2,0,0]=4 62 B5R0.1 CSCC(=N)N OTV000870 [0,2,0,0,0,0|2,0,0]=4 63 B5R0.1 N=C(N)CCO PH014361 [0,2,0,0,0,0|2,0,0]=4 64 B5R0.1 NCCC(=O)N CDS000027 [0,2,0,0,0,0|1,0,0]=3 65 B5R0.1 O=C(O)/C=C/Cl R426903 [0,2,0,0,0,0|0,0,1]=3 66 B5R0.1 O=C(O)/C=C\I PH010791 [0,2,0,0,0,0|0,1,1]=4 67 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,2,0,0,0,0|0,0,0]=2 68 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,2,0,0,0,0|0,0,1]=3 69 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,2,0,0,0,0|1,1,0]=4 70 B5R0.3 C(=O)C(S)CO S612626 [0,2,0,0,0,0|1,0,0]=3 71 B5R0.3 C/C(=C\Br)/CO S881295 [0,2,0,0,0,0|2,0,0]=4 72 B5R0.3 C/C(=N\O)/CS R262161 [0,2,0,0,0,0|1,0,1]=4 73 B5R0.3 C=CC(C)C#N PH011344 [0,2,0,0,0,0|2,0,0]=4 74 B5R0.3 C=CC(O)CBr TMT00686 [0,2,0,0,0,0|1,1,0]=4 75 B5R0.3 CCC(=O)CO R277614 [0,2,0,0,0,0|1,0,0]=3 76 B5R0.3 CNC(=O)CCl OTV000964 [0,2,0,0,0,0|0,0,0]=2 77 B5R0.3 CNC(=O)NN CDS019843 [0,2,0,0,0,0|2,0,0]=4 78 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,2,0,0,0,0|1,0,0]=3 79 B5R0.3 N#CC(Cl)CCl PH011445 [0,2,0,0,0,0|1,0,1]=4 80 B5R0.4 CCS(=O)(=O)[S-] S47822 [0,2,0,0,0,0|2,0,0]=4 81 B5R0.4 O=S(=O)([O-])CBr S613940 [0,2,0,0,0,0|1,1,0]=4 82 B5R0.5 C=C(C)C(=O)C CDS000556 [0,2,0,0,0,0|1,0,1]=4 83 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,2,0,0,0,0|1,0,1]=4 84 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,2,0,0,0,0|1,0,1]=4 85 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,2,0,0,0,0|1,0,1]=4 86 B5R0.5 C=C(C)C(C)O T277479 [0,2,0,0,0,0|2,0,0]=4 87 B5R0.5 CC(=O)C(C)F CDS002853 [0,2,0,0,0,0|0,1,0]=3 88 B5R0.5 CC(C)C(=N)N CDS015019 [0,2,0,0,0,0|2,0,0]=4 89 B5R0.5 CC(C)C(=S)N PH006913 [0,2,0,0,0,0|1,1,0]=4 90 B5R0.5 CC(O)C(=O)[O-] S933260 [0,2,0,0,0,0|1,0,0]=3 91 B5R0.5 O=C(O)C(=O)O S647829 [0,2,0,0,0,0|1,0,1]=4 92 B5R0.2 C(=O)CCC=C CDS000721 [0,2,0,0,0,0|1,0,0]=3 93 B5R0.2 C=C=CCCI T230871 [0,2,0,0,0,0|1,1,0]=4 94 B5R0.2 C=CCNCC PH014544 [0,2,0,0,0,0|2,0,0]=4 95 B5R0.2 C=CCSCC S620327 [0,2,0,0,0,0|2,0,0]=4 96 B5R0.2 C=CSCCO PH007226 [0,2,0,0,0,0|2,0,0]=4 97 B5R0.2 CCC/C=N/O S429139 [0,2,0,0,0,0|1,0,1]=4 98 B5R0.2 CCCC[Hg]Cl S829617 [0,2,0,0,0,0|1,0,1]=4 99 B5R0.2 OC/C=C/CO PH000110 [0,2,0,0,0,0|1,0,1]=4 100 B5R1.2 O=C1CSC1 SYX00053 [0,1,0,1,0,0|1,0,0]=3 101 B5R1.1 C1=CCNC1 ANV00248 [0,1,0,1,0,0|2,0,0]=4 102 B5R1.1 C1=NNCC1 CDS000117 [0,1,0,1,0,0|2,0,0]=4