0 B4R0.1 C#CC(C)N CDS010388 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 C(=O)C(=O)[O-] S573140 [0,0,0,0,0,0|3,0,0]=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 CCB(O)O CDS003542 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CCC(=N)N CBR01339 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 CCC(=O)[O-] CDS000543 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.1 CCC(=S)N CDS000328 [0,0,0,0,0,0|2,1,0]=3 10 B4R0.1 CNC(=O)Cl CDS009330 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.1 CSC(=O)C CDS001513 [0,0,0,0,0,0|0,0,0]=0 12 B4R0.1 O=C(O)CS CDS000504 [0,0,0,0,0,0|3,0,0]=3 13 B4R0.1 O=C([O-])CO CDS000626 [0,0,0,0,0,0|3,0,0]=3 14 B4R0.1 O=S(O)O[TlH2] S826111 [0,0,0,0,0,0|3,1,0]=4 15 B3R0.1 C=CCN CDS000416 [1,0,0,0,0,0|2,0,1]=4 16 B3R0.1 C=C[Hg]Cl S881899 [1,0,0,0,0,0|2,0,1]=4 17 B3R0.1 CCCC S124796 [1,0,0,0,0,0|1,0,1]=3 18 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|1,0,1]=3 19 B3R0.1 CC[Hg]Cl S659541 [1,0,0,0,0,0|2,0,1]=4 20 B3R0.2 BC(=O)O R277436 [1,0,0,0,0,0|1,1,0]=3 21 B3R0.2 CC(=O)O R252506 [1,0,0,0,0,0|0,1,0]=2 22 B3R0.2 CC(=O)O R252999 [1,0,0,0,0,0|0,1,0]=2 23 B3R0.2 CC(C)N CDS000378 [1,0,0,0,0,0|1,0,1]=3 24 B3R0.2 CN(C)C S434639 [1,0,0,0,0,0|2,0,0]=3 25 B3R0.2 CS(=O)[O-] S946621 [1,0,0,0,0,0|1,1,0]=3 26 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,0,0,0,0,0|2,1,0]=4 27 B5R0.1 C=C(C)CSC S866024 [0,1,0,0,0,0|1,0,0]=2 28 B5R0.1 C=COC(=O)C S458201 [0,1,0,0,0,0|0,1,1]=3 29 B5R0.1 CC(=O)/C=C\N S312274 [0,1,0,0,0,0|1,0,1]=3 30 B5R0.1 CC(=O)CCN OTV000740 [0,1,0,0,0,0|1,0,0]=2 31 B5R0.1 CC(C)CCCl S564524 [0,1,0,0,0,0|2,0,1]=4 32 B5R0.1 CCNC(=N)N PH018983 [0,1,0,0,0,0|3,0,0]=4 33 B5R0.1 CCOC(=S)N PH003667 [0,1,0,0,0,0|1,2,0]=4 34 B5R0.1 CCOC(=S)[S-] R464988 [0,1,0,0,0,0|1,2,0]=4 35 B5R0.1 CCOC(=S)[S-] R533475 [0,1,0,0,0,0|1,2,0]=4 36 B5R0.1 CN(C)CCBr PH011840 [0,1,0,0,0,0|3,0,0]=4 37 B5R0.1 CN(C)CCO S573124 [0,1,0,0,0,0|3,0,0]=4 38 B5R0.1 CNCC(=O)C CBR02406 [0,1,0,0,0,0|1,0,0]=2 39 B5R0.1 CNCC(C)C CDS000422 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.1 COCC(=N)N CBR01671 [0,1,0,0,0,0|2,1,0]=4 41 B5R0.1 COCC(=O)N S371874 [0,1,0,0,0,0|1,1,0]=3 42 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,0,0,0,0|1,1,1]=4 43 B5R0.1 COC[C@H](C)N CDS001149 [0,1,0,0,0,0|1,1,1]=4 44 B5R0.1 CONC(=O)N S802999 [0,1,0,0,0,0|1,1,0]=3 45 B5R0.1 CSCC(=N)N OTV000870 [0,1,0,0,0,0|2,0,0]=3 46 B5R0.1 N=C(N)CCO PH014361 [0,1,0,0,0,0|3,0,0]=4 47 B5R0.1 NCCC(=O)N CDS000027 [0,1,0,0,0,0|2,0,0]=3 48 B5R0.1 O=C(O)/C=C/Cl R426903 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.1 O=C(O)/C=C\I PH010791 [0,1,0,0,0,0|2,0,1]=4 50 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,0,0,0,0|3,0,0]=4 51 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|2,0,1]=4 54 B5R0.3 C/C(=N\O)/CS R262161 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.3 CCC(=O)CO R277614 [0,1,0,0,0,0|1,0,0]=2 56 B5R0.3 CCC(C)NN PH019109 [0,1,0,0,0,0|2,0,1]=4 57 B5R0.3 CCC(N)CC TMT00064 [0,1,0,0,0,0|2,0,1]=4 58 B5R0.3 CCC(O)CBr PH018186 [0,1,0,0,0,0|1,0,2]=4 59 B5R0.3 CCC(O)CN CDS000624 [0,1,0,0,0,0|1,0,2]=4 60 B5R0.3 CCN(O)CC S623067 [0,1,0,0,0,0|2,0,1]=4 61 B5R0.3 CC[Tl](Br)CC S837075 [0,1,0,0,0,0|3,0,0]=4 62 B5R0.3 CC[Tl](I)CC S837083 [0,1,0,0,0,0|3,0,0]=4 63 B5R0.3 CNC(=O)CCl OTV000964 [0,1,0,0,0,0|1,0,0]=2 64 B5R0.3 CNC(=O)NN CDS019843 [0,1,0,0,0,0|2,0,0]=3 65 B5R0.3 CSC(=S)NN PH008635 [0,1,0,0,0,0|1,1,0]=3 66 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,1,0,0,0,0|3,0,0]=4 67 B5R0.4 CCS(=O)(=O)[S-] S47822 [0,1,0,0,0,0|3,0,0]=4 68 B5R0.4 CNS(=O)(=O)Cl CDS007250 [0,1,0,0,0,0|3,0,0]=4 69 B5R0.5 C=C(C)C(=O)C CDS000556 [0,1,0,0,0,0|1,0,0]=2 70 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,1,0,0,0,0|2,0,0]=3 71 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,1,0,0,0,0|2,0,0]=3 72 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,1,0,0,0,0|2,0,0]=3 73 B5R0.5 C=C(C)C(C)O T277479 [0,1,0,0,0,0|2,0,0]=3 74 B5R0.5 CC(=O)C(C)F CDS002853 [0,1,0,0,0,0|1,0,0]=2 75 B5R0.5 CC(=S)N(C)C S622877 [0,1,0,0,0,0|1,1,0]=3 76 B5R0.5 CC(C)C(=N)N CDS015019 [0,1,0,0,0,0|3,0,0]=4 77 B5R0.5 CC(C)C(=S)N PH006913 [0,1,0,0,0,0|2,1,0]=4 78 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,0,0,0,0|2,0,0]=3 79 B5R0.5 O=C(O)C(=O)O S647829 [0,1,0,0,0,0|3,0,0]=4 80 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,1,0,0|2,0,0]=3 81 B5R1.3 CNC1CC1 CDS021441 [0,0,0,1,0,0|2,0,1]=4 82 B5R1.4 CC1CC1N CDS012259 [0,0,0,1,0,0|2,0,1]=4 83 B4R0.2 C=CCCN CDS021978 [1,1,0,0,0,0|1,0,1]=4 84 B4R0.2 CCCC[NH3+] S342920 [1,1,0,0,0,0|1,0,1]=4 85 B4R0.2 CC[PbH2]CC S818542 [1,1,0,0,0,0|1,0,1]=4 86 B4R0.2 CS[PbH2]SC S549991 [1,1,0,0,0,0|1,0,0]=3 87 B4R0.2 OC/C=C/Br S880973 [1,1,0,0,0,0|2,0,0]=4 88 B4R0.3 C[N+](C)(C)C S433764 [1,1,0,0,0,0|2,0,0]=4 89 B4R0.3 C[N+](C)(C)C S933384 [1,1,0,0,0,0|2,0,0]=4 90 B4R0.3 C[SH+](C)(C)O S311383 [1,1,0,0,0,0|1,0,1]=4 91 B6R0.1 C(=O)CC(C)OC T278319 [0,2,0,0,0,0|0,1,1]=4 92 B6R0.1 C=C(CO)CCO T293814 [0,2,0,0,0,0|2,0,0]=4 93 B6R0.1 CC/C=C(\C)/CC R289574 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.1 CC/C=C(\C)/CC R289582 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.1 CC/C=C(\C)/CO S888702 [0,2,0,0,0,0|1,0,1]=4 96 B6R0.1 CCC(=O)COC CDS024044 [0,2,0,0,0,0|0,1,0]=3 97 B6R0.1 CCC(=O)OCS PH000959 [0,2,0,0,0,0|0,1,0]=3 98 B6R0.1 CCC(C)NC=O S620394 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.1 CCNC(=O)CBr CBR01984 [0,2,0,0,0,0|1,0,0]=3 100 B6R0.1 CCNC(=O)CCl TMT00299 [0,2,0,0,0,0|1,0,0]=3 101 B6R0.1 CCOC(=O)NC PH010865 [0,2,0,0,0,0|0,1,0]=3 102 B6R0.1 CCOC(=O)N[O-] S859273 [0,2,0,0,0,0|1,1,0]=4 103 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,2,0,0,0,0|1,1,0]=4 104 B6R0.1 CCSC(=N)NN R163066 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.1 CCSC(=O)CC CDS001498 [0,2,0,0,0,0|0,0,0]=2 106 B6R0.1 CNCC(=O)NC CBR00235 [0,2,0,0,0,0|1,0,0]=3 107 B6R0.1 CNCC(=O)OC PH006931 [0,2,0,0,0,0|0,1,0]=3 108 B6R0.1 COC(=O)/C=C\I SYX00331 [0,2,0,0,0,0|0,1,1]=4 109 B6R0.1 [Li]OC(=O)CCC S813958 [0,2,0,0,0,0|1,1,0]=4 110 B6R0.2 C=C(C)CC(C)C R289256 [0,2,0,0,0,0|2,0,0]=4 111 B6R0.2 CC(=CC(C)C)C R289302 [0,2,0,0,0,0|2,0,0]=4 112 B6R0.2 CC(=CN(C)C)C S365297 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.2 CC(=N)CC(=O)C S366234 [0,2,0,0,0,0|1,0,0]=3 114 B6R0.2 CC(=O)NC(C)C S378992 [0,2,0,0,0,0|1,0,0]=3 115 B6R0.2 CC(=O)SC(=O)C R425621 [0,2,0,0,0,0|0,0,0]=2 116 B6R0.2 CC(=S)CC(=O)N S704164 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,2,0,0,0,0|2,0,0]=4 118 B6R0.2 CC(Cl)CC(=O)O S419621 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,2,0,0,0,0|1,0,0]=3 124 B6R0.3 CC(C)C(=O)NN CDS003555 [0,2,0,0,0,0|2,0,0]=4 125 B6R0.3 CC(CN)C(=O)O CDS014136 [0,2,0,0,0,0|2,0,0]=4 126 B6R0.3 CC(CS)C(=O)O CDS000283 [0,2,0,0,0,0|2,0,0]=4 127 B6R0.3 CC(O)C(=O)NN PH018680 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.3 CCC(C)C(=O)N S799637 [0,2,0,0,0,0|1,0,1]=4 129 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.3 CCC(N)C(=O)N S784044 [0,2,0,0,0,0|2,0,0]=4 131 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|2,0,0]=4 132 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|2,0,0]=4 133 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,2,0,0,0,0|1,0,0]=3 134 B6R0.3 CN(C)C(=O)CO CDS023758 [0,2,0,0,0,0|1,0,0]=3 135 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.3 CNC(C)C(=O)N CBR00065 [0,2,0,0,0,0|1,0,1]=4 137 B6R0.3 COC(=O)C(C)N S378909 [0,2,0,0,0,0|0,1,0]=3 138 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|0,1,1]=4 139 B6R0.3 NCC(N)C(=O)O R278769 [0,2,0,0,0,0|2,0,0]=4 140 B6R0.4 C=CCNC(=O)C EME00415 [0,2,0,0,0,0|1,0,0]=3 141 B6R0.4 C=CCSC(=N)N PH012122 [0,2,0,0,0,0|2,0,0]=4 142 B6R0.4 CC(=O)NCCCl CDS001220 [0,2,0,0,0,0|1,0,0]=3 143 B6R0.4 CC(=O)OCCS S363049 [0,2,0,0,0,0|0,1,0]=3 144 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,2,0,0,0,0|2,0,0]=4 145 B6R0.4 CCC#CC(=O)C CDS000006 [0,2,0,0,0,0|1,0,0]=3 146 B6R0.4 CCCC=C(C)C S419117 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.4 CCCSC(=O)C CDS000298 [0,2,0,0,0,0|0,0,0]=2 148 B6R0.4 CCCSC(C)C S570702 [0,2,0,0,0,0|1,0,1]=4 149 B6R0.4 CCNCC(=O)N S877379 [0,2,0,0,0,0|2,0,0]=4 150 B6R0.4 CCNCC(=O)N S986194 [0,2,0,0,0,0|2,0,0]=4 151 B6R0.4 CCSCC(=O)C S614262 [0,2,0,0,0,0|0,0,0]=2 152 B6R0.4 CNCCC(=O)O CDS013939 [0,2,0,0,0,0|2,0,0]=4 153 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,2,0,0,0,0|1,1,0]=4 154 B6R0.4 CSCCC(=O)Cl CDS000414 [0,2,0,0,0,0|1,0,0]=3 155 B6R0.4 CSCCC(C)C S351520 [0,2,0,0,0,0|1,0,1]=4 156 B6R0.4 N#CCCC(=O)O CDS009069 [0,2,0,0,0,0|2,0,0]=4 157 B6R0.4 NC(=O)CCCCl OTV000845 [0,2,0,0,0,0|2,0,0]=4 158 B6R0.4 NC(=O)NCCCl CDS000493 [0,2,0,0,0,0|2,0,0]=4 159 B6R0.4 O=C(O)CCCS CDS004545 [0,2,0,0,0,0|2,0,0]=4 160 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,2,0,0,0,0|2,0,0]=4 161 B6R0.8 COP(=O)(O)OC CDS014665 [0,2,0,0,0,0|1,1,0]=4 162 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,2,0,0,0,0|1,0,0]=3 164 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,2,0,0,0,0|2,0,0]=4 165 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,2,0,0,0,0|2,0,0]=4 168 B6R0.7 CN(C)S(=O)(=O)C S616672 [0,2,0,0,0,0|2,0,0]=4 169 B6R1.2 CC1=NC=CS1 CDS000301 [0,1,0,1,0,0|1,0,1]=4 170 B6R1.2 CC1NCCS1 CDS001533 [0,1,0,1,0,0|1,0,1]=4 171 B6R1.2 CC1SCCS1 CDS001515 [0,1,0,1,0,0|0,1,1]=4 172 B6R1.2 Cl[Sb]1SCCS1 S741698 [0,1,0,1,0,0|2,0,0]=4 173 B6R1.2 O=C1CC=CC1 CDS003851 [0,1,0,1,0,0|1,0,1]=4 174 B6R1.2 O=C1NCCS1 CDS011623 [0,1,0,1,0,0|0,0,0]=2 175 B6R1.2 P1(=O)OCCO1 S428957 [0,1,0,1,0,0|1,1,0]=4 176 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,1,0,0|1,0,0]=3 177 B6R1.10 O=S1(=O)CCC1 S620734 [0,1,0,1,0,0|2,0,0]=4 178 B6R1.11 NC(=O)C1CC1 S455989 [0,1,0,1,0,0|2,0,0]=4 179 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,1,0,0|1,0,0]=3 180 B6R1.4 O=C1CCC1=O S869309 [0,1,0,1,0,0|1,0,0]=3