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|3,0,0]=3 3 B4R0.1 CC(=O)CN CDS020585 [0,0,0,0,0,0|2,0,0]=2 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|4,0,0]=4 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|3,1,0]=4 9 B4R0.1 CNC(=O)Cl CDS009330 [0,0,0,0,0,0|3,0,0]=3 10 B4R0.1 CSC(=O)C CDS001513 [0,0,0,0,0,0|1,1,0]=2 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|3,0,0]=3 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|2,0,1]=4 16 B3R0.1 CCCC S124796 [1,0,0,0,0,0|2,0,1]=4 17 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|2,0,1]=4 18 B3R0.1 CC[Hg]Cl S659541 [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|0,0,0]=1 21 B3R0.2 CC(=O)O R252999 [1,0,0,0,0,0|0,0,0]=1 22 B3R0.2 CC(C)N CDS000378 [1,0,0,0,0,0|2,0,1]=4 23 B3R0.2 CN(C)C S434639 [1,0,0,0,0,0|3,0,0]=4 24 B3R0.2 CS(=O)[O-] S946621 [1,0,0,0,0,0|1,0,1]=3 25 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 C=C(C)CSC S866024 [0,1,0,0,0,0|2,1,0]=4 27 B5R0.1 C=COC(=O)C S458201 [0,1,0,0,0,0|1,0,0]=2 28 B5R0.1 CC(=O)/C=C\N S312274 [0,1,0,0,0,0|2,0,0]=3 29 B5R0.1 CC(=O)CCN OTV000740 [0,1,0,0,0,0|2,0,0]=3 30 B5R0.1 CC(C)C=NO S388378 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 CCOC(=S)N PH003667 [0,1,0,0,0,0|2,1,0]=4 32 B5R0.1 CCOC(=S)[S-] R464988 [0,1,0,0,0,0|2,1,0]=4 33 B5R0.1 CCOC(=S)[S-] R533475 [0,1,0,0,0,0|2,1,0]=4 34 B5R0.1 CN(C)CCO S573124 [0,1,0,0,0,0|3,0,0]=4 35 B5R0.1 CNCC(=O)C CBR02406 [0,1,0,0,0,0|2,0,0]=3 36 B5R0.1 COCC(=N)N CBR01671 [0,1,0,0,0,0|3,0,0]=4 37 B5R0.1 COCC(=O)N S371874 [0,1,0,0,0,0|2,0,0]=3 38 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,0,0,0,0|2,0,1]=4 39 B5R0.1 COC[C@H](C)N CDS001149 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.1 CONC(=O)N S802999 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.1 N=C(N)CCO PH014361 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 NCCC(=O)N CDS000027 [0,1,0,0,0,0|3,0,0]=4 43 B5R0.1 O=C(O)/C=C/Cl R426903 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.1 O=C(O)/C=C\I PH010791 [0,1,0,0,0,0|3,0,0]=4 45 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,0,0,0,0|3,0,0]=4 46 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,1,0,0,0,0|3,0,0]=4 47 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,1,0,0,0,0|3,0,0]=4 48 B5R0.3 C(=O)C(S)CO S612626 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.3 C/C(=N\O)/CS R262161 [0,1,0,0,0,0|1,1,0]=3 51 B5R0.3 CC(CN)CO CDS010871 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.3 CCC(=O)CO R277614 [0,1,0,0,0,0|1,0,0]=2 53 B5R0.3 CNC(=O)CCl OTV000964 [0,1,0,0,0,0|2,0,0]=3 54 B5R0.3 CNC(=O)NN CDS019843 [0,1,0,0,0,0|2,0,0]=3 55 B5R0.3 CSC(=S)NN PH008635 [0,1,0,0,0,0|2,1,0]=4 56 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,1,0,0,0,0|3,0,0]=4 57 B5R0.5 C=C(C)C(=O)C CDS000556 [0,1,0,0,0,0|2,0,0]=3 58 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,1,0,0,0,0|2,0,1]=4 59 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,1,0,0,0,0|2,0,1]=4 60 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,1,0,0,0,0|2,0,1]=4 61 B5R0.5 C=C(C)C(C)O T277479 [0,1,0,0,0,0|2,0,0]=3 62 B5R0.5 CC(=O)C(C)F CDS002853 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.5 CC(=S)N(C)C S622877 [0,1,0,0,0,0|2,1,0]=4 64 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,0,0,0,0|2,0,0]=3 65 B5R0.5 O=C(O)C(=O)O S647829 [0,1,0,0,0,0|2,0,0]=3 66 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,1,0,0|1,1,0]=3 67 B4R0.2 OC/C=C/Br S880973 [1,1,0,0,0,0|1,0,1]=4 68 B4R0.2 OCCCF CDS002969 [1,1,0,0,0,0|1,0,1]=4 69 B4R0.2 OCNCCl R464872 [1,1,0,0,0,0|2,0,0]=4 70 B4R0.3 C[SH+](C)(C)O S311383 [1,1,0,0,0,0|2,0,0]=4 71 B4R0.3 O=S(=O)(O)O R278998 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.1 C(=O)CC(C)OC T278319 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.1 C=C(CO)CCO T293814 [0,2,0,0,0,0|2,0,0]=4 74 B6R0.1 CC/C=C(\C)/CO S888702 [0,2,0,0,0,0|2,0,0]=4 75 B6R0.1 CCC(=O)COC CDS024044 [0,2,0,0,0,0|1,0,0]=3 76 B6R0.1 CCC(=O)OCS PH000959 [0,2,0,0,0,0|0,1,0]=3 77 B6R0.1 CCNC(=O)CBr CBR01984 [0,2,0,0,0,0|2,0,0]=4 78 B6R0.1 CCNC(=O)CCl TMT00299 [0,2,0,0,0,0|2,0,0]=4 79 B6R0.1 CCOC(=O)NC PH010865 [0,2,0,0,0,0|1,0,0]=3 80 B6R0.1 CCOC(=O)N[O-] S859273 [0,2,0,0,0,0|1,0,1]=4 81 B6R0.1 CCSC(=O)CC CDS001498 [0,2,0,0,0,0|1,1,0]=4 82 B6R0.1 CNCC(=O)NC CBR00235 [0,2,0,0,0,0|2,0,0]=4 83 B6R0.1 CNCC(=O)OC PH006931 [0,2,0,0,0,0|1,0,0]=3 84 B6R0.1 COC(=O)/C=C\I SYX00331 [0,2,0,0,0,0|1,0,1]=4 85 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.1 [Li]OC(=O)CCC S813958 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.2 CC(=CB(O)O)C CDS007838 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.2 CC(=N)CC(=O)C S366234 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.2 CC(=O)NC(C)C S378992 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.2 CC(=O)SC(=O)C R425621 [0,2,0,0,0,0|0,1,1]=4 91 B6R0.2 NC(=O)CC(=O)O S937436 [0,2,0,0,0,0|2,0,0]=4 92 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,2,0,0,0,0|2,0,0]=4 93 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,2,0,0,0,0|1,0,1]=4 96 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,2,0,0,0,0|2,0,0]=4 97 B6R0.3 CC(C)C(=O)NN CDS003555 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.3 CC(O)C(=O)NN PH018680 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|2,0,0]=4 100 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|2,0,0]=4 101 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,2,0,0,0,0|2,0,0]=4 102 B6R0.3 CN(C)C(=O)CO CDS023758 [0,2,0,0,0,0|1,0,0]=3 103 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.3 COC(=O)C(C)N S378909 [0,2,0,0,0,0|1,0,0]=3 105 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.4 C=CCNC(=O)C EME00415 [0,2,0,0,0,0|2,0,0]=4 108 B6R0.4 C=COCC(=C)C T284386 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.4 CC(=O)NCCCl CDS001220 [0,2,0,0,0,0|2,0,0]=4 110 B6R0.4 CC(=O)OCCS S363049 [0,2,0,0,0,0|0,1,0]=3 111 B6R0.4 CCC#CC(=O)C CDS000006 [0,2,0,0,0,0|2,0,0]=4 112 B6R0.4 CCCSC(=O)C CDS000298 [0,2,0,0,0,0|1,1,0]=4 113 B6R0.4 CCSCC(=O)C S614262 [0,2,0,0,0,0|1,1,0]=4 114 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,2,0,0,0,0|2,0,0]=4 115 B6R0.8 C(=O)C(C)(C)CO R425931 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.8 COP(=O)(O)OC CDS014665 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.8 O=P(O)(CO)CO S406821 [0,2,0,0,0,0|2,0,0]=4 118 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,2,0,0,0,0|2,0,0]=4 122 B6R1.2 CC1=COC=C1 CDS019631 [0,1,0,1,0,0|2,0,0]=4 123 B6R1.2 O=C1CC=CC1 CDS003851 [0,1,0,1,0,0|2,0,0]=4 124 B6R1.2 O=C1NCCS1 CDS011623 [0,1,0,1,0,0|1,1,0]=4 125 B6R1.2 P1(=O)OCCO1 S428957 [0,1,0,1,0,0|2,0,0]=4 126 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,1,0,0|2,0,0]=4 127 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,1,0,0|2,0,0]=4 128 B6R1.4 O=C1CCC1=O S869309 [0,1,0,1,0,0|1,0,1]=4