0 B4R0.1 C#CC(C)N CDS010388 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 C(=O)C(=O)[O-] S573140 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 C=C(C)CN CDS003053 [0,0,0,0,0,0|4,0,0]=4 3 B4R0.1 CC(=O)CN CDS020585 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 CC(C)NN CDS002505 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 CC(C)NN CDS002842 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.1 CCC(=N)N CBR01339 [0,0,0,0,0,0|3,0,0]=3 7 B4R0.1 CCC(=O)[O-] CDS000543 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 CCC(=S)N CDS000328 [0,0,0,0,0,0|2,1,0]=3 9 B4R0.1 CNC(=O)Cl CDS009330 [0,0,0,0,0,0|2,0,0]=2 10 B4R0.1 CSC(=O)C CDS001513 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 O=C(O)CS CDS000504 [0,0,0,0,0,0|2,1,0]=3 12 B4R0.1 O=C([O-])CO CDS000626 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.1 O=S(O)O[TlH2] S826111 [0,0,0,0,0,0|4,0,0]=4 14 B3R0.1 C=CCN CDS000416 [1,0,0,0,0,0|2,0,1]=4 15 B3R0.1 C=C[Hg]Cl S881899 [1,0,0,0,0,0|3,0,0]=4 16 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|2,0,1]=4 17 B3R0.1 N#CCN R288616 [1,0,0,0,0,0|2,0,1]=4 18 B3R0.1 NCCN S573019 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.2 BC(=O)O R277436 [1,0,0,0,0,0|1,0,0]=2 20 B3R0.2 CC(=O)O R252506 [1,0,0,0,0,0|1,0,0]=2 21 B3R0.2 CC(=O)O R252999 [1,0,0,0,0,0|1,0,0]=2 22 B3R0.2 CC(C)N CDS000378 [1,0,0,0,0,0|2,0,1]=4 23 B3R0.2 CS(=O)[O-] S946621 [1,0,0,0,0,0|2,0,1]=4 24 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 C=COC(=O)C S458201 [0,1,0,0,0,0|3,0,0]=4 26 B5R0.1 CC(=O)/C=C\N S312274 [0,1,0,0,0,0|3,0,0]=4 27 B5R0.1 CC(=O)CCN OTV000740 [0,1,0,0,0,0|3,0,0]=4 28 B5R0.1 CCNC(=N)N PH018983 [0,1,0,0,0,0|2,0,0]=3 29 B5R0.1 CCOC(=S)N PH003667 [0,1,0,0,0,0|2,1,0]=4 30 B5R0.1 CNCC(=O)C CBR02406 [0,1,0,0,0,0|2,0,0]=3 31 B5R0.1 COCC(=N)N CBR01671 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.1 COCC(=O)N S371874 [0,1,0,0,0,0|1,0,0]=2 33 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,0,0,0,0|2,0,1]=4 34 B5R0.1 COC[C@H](C)N CDS001149 [0,1,0,0,0,0|2,0,1]=4 35 B5R0.1 CONC(=O)N S802999 [0,1,0,0,0,0|0,0,0]=1 36 B5R0.1 CSCC(=N)N OTV000870 [0,1,0,0,0,0|2,1,0]=4 37 B5R0.1 N=C(N)CCO PH014361 [0,1,0,0,0,0|2,0,0]=3 38 B5R0.1 NCCC(=O)N CDS000027 [0,1,0,0,0,0|2,0,0]=3 39 B5R0.1 O=C(O)/C=C/Cl R426903 [0,1,0,0,0,0|3,0,0]=4 40 B5R0.1 O=C(O)/C=C\I PH010791 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,1,0,0,0,0|3,0,0]=4 43 B5R0.3 C(=O)C(S)CO S612626 [0,1,0,0,0,0|2,0,1]=4 44 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|3,0,0]=4 45 B5R0.3 C/C(=N\O)/CS R262161 [0,1,0,0,0,0|1,1,1]=4 46 B5R0.3 CC(CN)CO CDS010871 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.3 CCC(=O)CO R277614 [0,1,0,0,0,0|2,0,0]=3 48 B5R0.3 CNC(=O)CCl OTV000964 [0,1,0,0,0,0|2,0,0]=3 49 B5R0.3 CNC(=O)NN CDS019843 [0,1,0,0,0,0|1,0,0]=2 50 B5R0.3 CSC(=S)NN PH008635 [0,1,0,0,0,0|2,1,0]=4 51 B5R0.4 CNS(=O)(=O)Cl CDS007250 [0,1,0,0,0,0|3,0,0]=4 52 B5R0.5 C=C(C)C(=O)C CDS000556 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,1,0,0,0,0|3,0,0]=4 55 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.5 C=C(C)C(C)O T277479 [0,1,0,0,0,0|3,0,0]=4 57 B5R0.5 CC(=O)C(C)F CDS002853 [0,1,0,0,0,0|3,0,0]=4 58 B5R0.5 CC(=S)N(C)C S622877 [0,1,0,0,0,0|2,1,0]=4 59 B5R0.5 CC(C)C(=N)N CDS015019 [0,1,0,0,0,0|3,0,0]=4 60 B5R0.5 CC(C)C(=S)N PH006913 [0,1,0,0,0,0|2,1,0]=4 61 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,0,0,0,0|2,0,0]=3 62 B5R0.5 O=C(O)C(=O)O S647829 [0,1,0,0,0,0|2,0,0]=3 63 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,1,0,0|2,1,0]=4 64 B4R0.2 OC/C=C/Br S880973 [1,1,0,0,0,0|2,0,0]=4 65 B4R0.2 OCNCCl R464872 [1,1,0,0,0,0|1,0,1]=4 66 B4R0.3 NS(=O)(=O)[O-] S828300 [1,1,0,0,0,0|1,0,1]=4 67 B4R0.3 O=S(=O)(O)O R278998 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.1 CCC(=O)COC CDS024044 [0,2,0,0,0,0|2,0,0]=4 69 B6R0.1 CCNC(=O)CBr CBR01984 [0,2,0,0,0,0|2,0,0]=4 70 B6R0.1 CCNC(=O)CCl TMT00299 [0,2,0,0,0,0|2,0,0]=4 71 B6R0.1 CCOC(=O)NC PH010865 [0,2,0,0,0,0|2,0,0]=4 72 B6R0.1 CCOC(=O)N[O-] S859273 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.1 CNCC(=O)NC CBR00235 [0,2,0,0,0,0|1,0,0]=3 74 B6R0.1 CNCC(=O)OC PH006931 [0,2,0,0,0,0|2,0,0]=4 75 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,2,0,0,0,0|0,0,2]=4 76 B6R0.2 CC(=O)NC(C)C S378992 [0,2,0,0,0,0|2,0,0]=4 77 B6R0.2 CC(=S)CC(=O)N S704164 [0,2,0,0,0,0|1,1,0]=4 78 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,2,0,0,0,0|2,0,0]=4 79 B6R0.2 N=C(N)NC(=O)N S414786 [0,2,0,0,0,0|1,0,0]=3 80 B6R0.2 N=C(N)NC(=O)N S414980 [0,2,0,0,0,0|1,0,0]=3 81 B6R0.2 NC(=O)CC(=O)O S937436 [0,2,0,0,0,0|1,0,0]=3 82 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.3 CC(C)C(=O)NN CDS003555 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.3 CC(O)C(=O)NN PH018680 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.3 CCC(C)C(=O)N S799637 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.3 CCC(N)C(=O)N S784044 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.3 CN(C)C(=O)CO CDS023758 [0,2,0,0,0,0|1,0,0]=3 91 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,2,0,0,0,0|1,0,0]=3 92 B6R0.3 CNC(C)C(=O)N CBR00065 [0,2,0,0,0,0|1,0,0]=3 93 B6R0.3 COC(=O)C(C)N S378909 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,2,0,0,0,0|2,0,0]=4 96 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,2,0,0,0,0|2,0,0]=4 97 B6R0.4 C=CCNC(=N)N S815497 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.4 C=CCNC(=O)C EME00415 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.4 CC(=O)NCCCl CDS001220 [0,2,0,0,0,0|2,0,0]=4 100 B6R0.4 CCCNC(=N)N L254797 [0,2,0,0,0,0|2,0,0]=4 101 B6R0.4 CCNCC(=O)N S877379 [0,2,0,0,0,0|1,0,0]=3 102 B6R0.4 CCNCC(=O)N S986194 [0,2,0,0,0,0|1,0,0]=3 103 B6R0.4 CNCCC(=O)O CDS013939 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.4 COCCC(=N)N CBR01198 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.4 NC(=O)CCCCl OTV000845 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.4 NC(=O)NCCCl CDS000493 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,2,0,0,0,0|2,0,0]=4 110 B6R1.2 N1C=CN=C1N CDS020502 [0,1,0,1,0,0|2,0,0]=4 111 B6R1.2 NC1=NN=CN1 CDS019982 [0,1,0,1,0,0|2,0,0]=4 112 B6R1.2 O=C1NC=CN1 CBR02030 [0,1,0,1,0,0|1,0,0]=3 113 B6R1.2 O=C1NCCS1 CDS011623 [0,1,0,1,0,0|2,0,0]=4 114 B6R1.11 NC(=O)C1CC1 S455989 [0,1,0,1,0,0|2,0,0]=4