0 B3R0.2 BC(=O)O R277436 [0,0,0,0,0,0|2,0,0]=2 1 B3R0.2 CC(=O)O R252506 [0,0,0,0,0,0|1,0,0]=1 2 B3R0.2 CC(=O)O R252999 [0,0,0,0,0,0|1,0,0]=1 3 B3R0.2 CC(C)N CDS000378 [0,0,0,0,0,0|2,0,1]=3 4 B3R0.2 CN(C)C S434639 [0,0,0,0,0,0|3,0,0]=3 5 B3R0.2 CS(=O)[O-] S946621 [0,0,0,0,0,0|2,0,0]=2 6 B3R0.2 O=[N+]([O-])[O-] CDS001582 [0,0,0,0,0,0|3,0,0]=3 7 B2R0.1 Cl[Cu]Cl CDS007432 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 C#CC(C)N CDS010388 [0,1,0,0,0,0|2,0,1]=4 9 B4R0.1 C(=O)C(=O)[O-] S573140 [0,1,0,0,0,0|1,0,1]=3 10 B4R0.1 C=C(C)CN CDS003053 [0,1,0,0,0,0|2,0,0]=3 11 B4R0.1 CC(=O)CN CDS020585 [0,1,0,0,0,0|1,0,0]=2 12 B4R0.1 CC(C)NN CDS002505 [0,1,0,0,0,0|2,0,1]=4 13 B4R0.1 CC(C)NN CDS002842 [0,1,0,0,0,0|2,0,1]=4 14 B4R0.1 CCB(O)O CDS003542 [0,1,0,0,0,0|2,0,1]=4 15 B4R0.1 CCC(=N)N CBR01339 [0,1,0,0,0,0|2,0,0]=3 16 B4R0.1 CCC(=O)[O-] CDS000543 [0,1,0,0,0,0|1,0,0]=2 17 B4R0.1 CCC(=S)N CDS000328 [0,1,0,0,0,0|1,1,0]=3 18 B4R0.1 CNC(=O)Cl CDS009330 [0,1,0,0,0,0|0,0,0]=1 19 B4R0.1 CSC(=O)C CDS001513 [0,1,0,0,0,0|1,0,0]=2 20 B4R0.1 NCC(F)F CDS002768 [0,1,0,0,0,0|1,1,1]=4 21 B4R0.1 O=C(O)CS CDS000504 [0,1,0,0,0,0|1,0,0]=2 22 B4R0.1 O=C([O-])CO CDS000626 [0,1,0,0,0,0|1,0,0]=2 23 B4R0.1 O=S(O)O[TlH2] S826111 [0,1,0,0,0,0|3,0,0]=4 24 B4R0.3 C[N+](C)(C)C S433764 [0,1,0,0,0,0|3,0,0]=4 25 B4R0.3 C[N+](C)(C)C S933384 [0,1,0,0,0,0|3,0,0]=4 26 B4R0.3 C[SH+](C)(C)O S311383 [0,1,0,0,0,0|2,0,1]=4 27 B4R0.3 Cl[Os](Cl)(Cl)Cl S837067 [0,1,0,0,0,0|3,0,0]=4 28 B4R0.3 NS(=O)(=O)[O-] S828300 [0,1,0,0,0,0|3,0,0]=4 29 B4R0.3 O=S(=O)(O)O R278998 [0,1,0,0,0,0|3,0,0]=4 30 B4R0.3 O=S(=O)([O-])[O-] CDS004010 [0,1,0,0,0,0|3,0,0]=4 31 B4R0.3 O=S(=O)([O-])[O-] S461083 [0,1,0,0,0,0|3,0,0]=4 32 B4R0.3 O=S(=O)([O-])[O-] S461768 [0,1,0,0,0,0|3,0,0]=4 33 B4R0.3 O=[Cr](=O)([O-])[O-] CDS001277 [0,1,0,0,0,0|3,0,0]=4 34 B3R0.1 C=CCN CDS000416 [1,1,0,0,0,0|1,0,0]=3 35 B3R0.1 C=C[Hg]Cl S881899 [1,1,0,0,0,0|0,0,1]=3 36 B3R0.1 CCCC S124796 [1,1,0,0,0,0|1,0,1]=4 37 B3R0.1 CCNC CDS013740 [1,1,0,0,0,0|1,0,1]=4 38 B3R0.1 CC[Hg]Cl S659541 [1,1,0,0,0,0|0,0,1]=3 39 B3R0.1 N#CCN R288616 [1,1,0,0,0,0|1,0,1]=4 40 B3R0.1 NCCN S573019 [1,1,0,0,0,0|1,0,1]=4 41 B3R0.1 [O-]CC[O-] R647071 [1,1,0,0,0,0|0,0,2]=4 42 B5R0.1 C(=O)CC(C)O CDS019977 [0,2,0,0,0,0|1,0,1]=4 43 B5R0.1 C(=O)NC(C)C S378380 [0,2,0,0,0,0|1,0,1]=4 44 B5R0.1 C=C(C)CSC S866024 [0,2,0,0,0,0|1,1,0]=4 45 B5R0.1 C=COC(=O)C S458201 [0,2,0,0,0,0|1,0,0]=3 46 B5R0.1 CC(=O)/C=C\N S312274 [0,2,0,0,0,0|1,0,0]=3 47 B5R0.1 CC(=O)CCN OTV000740 [0,2,0,0,0,0|1,0,0]=3 48 B5R0.1 CC(C)CCCl S564524 [0,2,0,0,0,0|1,0,1]=4 49 B5R0.1 CCNC(=N)N PH018983 [0,2,0,0,0,0|2,0,0]=4 50 B5R0.1 CCOC(=S)N PH003667 [0,2,0,0,0,0|1,1,0]=4 51 B5R0.1 CCOC(=S)[S-] R464988 [0,2,0,0,0,0|1,1,0]=4 52 B5R0.1 CCOC(=S)[S-] R533475 [0,2,0,0,0,0|1,1,0]=4 53 B5R0.1 CNCC(=O)C CBR02406 [0,2,0,0,0,0|1,0,0]=3 54 B5R0.1 COCC(=N)N CBR01671 [0,2,0,0,0,0|2,0,0]=4 55 B5R0.1 COCC(=O)N S371874 [0,2,0,0,0,0|1,0,0]=3 56 B5R0.1 CONC(=O)N S802999 [0,2,0,0,0,0|1,0,0]=3 57 B5R0.1 CSCC(=N)N OTV000870 [0,2,0,0,0,0|2,0,0]=4 58 B5R0.1 N=C(N)CCO PH014361 [0,2,0,0,0,0|2,0,0]=4 59 B5R0.1 NCCC(=O)N CDS000027 [0,2,0,0,0,0|1,0,0]=3 60 B5R0.1 O=C(O)/C=C/Cl R426903 [0,2,0,0,0,0|1,0,0]=3 61 B5R0.1 O=C(O)/C=C\I PH010791 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,2,0,0,0,0|1,0,0]=3 63 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,2,0,0,0,0|1,0,0]=3 64 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,2,0,0,0,0|1,1,0]=4 65 B5R0.3 C(=O)C(S)CO S612626 [0,2,0,0,0,0|1,0,1]=4 66 B5R0.3 C/C(=C\Br)/CO S881295 [0,2,0,0,0,0|0,1,1]=4 67 B5R0.3 C/C(=N\O)/CS R262161 [0,2,0,0,0,0|1,0,1]=4 68 B5R0.3 CCC(=O)CO R277614 [0,2,0,0,0,0|1,0,0]=3 69 B5R0.3 CNC(=O)CCl OTV000964 [0,2,0,0,0,0|0,0,0]=2 70 B5R0.3 CNC(=O)NN CDS019843 [0,2,0,0,0,0|1,0,0]=3 71 B5R0.3 CSC(=S)NN PH008635 [0,2,0,0,0,0|1,1,0]=4 72 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,2,0,0,0,0|1,0,0]=3 73 B5R0.3 N#CC(Cl)CCl PH011445 [0,2,0,0,0,0|1,0,1]=4 74 B5R0.4 CCS(=O)(=O)[S-] S47822 [0,2,0,0,0,0|2,0,0]=4 75 B5R0.4 CNS(=O)(=O)Cl CDS007250 [0,2,0,0,0,0|1,0,0]=3 76 B5R0.4 O=S(=O)([O-])CBr S613940 [0,2,0,0,0,0|2,0,0]=4 77 B5R0.5 C=C(C)C(=O)C CDS000556 [0,2,0,0,0,0|1,0,0]=3 78 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,2,0,0,0,0|1,0,0]=3 79 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,2,0,0,0,0|1,0,0]=3 80 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,2,0,0,0,0|1,0,0]=3 81 B5R0.5 C=C(C)C(C)O T277479 [0,2,0,0,0,0|1,0,1]=4 82 B5R0.5 CC(=O)C(C)F CDS002853 [0,2,0,0,0,0|0,1,0]=3 83 B5R0.5 CC(=S)N(C)C S622877 [0,2,0,0,0,0|1,1,0]=4 84 B5R0.5 CC(C)C(=N)N CDS015019 [0,2,0,0,0,0|2,0,0]=4 85 B5R0.5 CC(C)C(=S)N PH006913 [0,2,0,0,0,0|1,1,0]=4 86 B5R0.5 CC(O)C(=O)[O-] S933260 [0,2,0,0,0,0|1,0,0]=3 87 B5R0.5 O=C(O)C(=O)O S647829 [0,2,0,0,0,0|1,0,1]=4 88 B5R1.2 O=C1CSC1 SYX00053 [0,1,0,1,0,0|1,0,0]=3