0 B4R0.1 C(=O)C(=O)[O-] S573140 [0,0,0,0,0,0|1,0,2]=3 1 B4R0.1 C=C(C)CN CDS003053 [0,0,0,0,0,0|2,0,0]=2 2 B4R0.1 CC(=O)CN CDS020585 [0,0,0,0,0,0|1,0,0]=1 3 B4R0.1 CC(C)NN CDS002505 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 CC(C)NN CDS002842 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 CCB(O)O CDS003542 [0,0,0,0,0,0|2,0,1]=3 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|1,0,1]=2 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|3,0,0]=3 10 B4R0.1 CSC(=O)C CDS001513 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 NCC(F)F CDS002768 [0,0,0,0,0,0|2,0,1]=3 12 B4R0.1 O=C(O)CS CDS000504 [0,0,0,0,0,0|1,0,0]=1 13 B4R0.1 O=C([O-])CO CDS000626 [0,0,0,0,0,0|1,0,1]=2 14 B4R0.1 O=S(O)O[TlH2] S826111 [0,0,0,0,0,0|3,0,0]=3 15 B3R0.1 C=CCN CDS000416 [1,0,0,0,0,0|1,0,0]=2 16 B3R0.1 C=C[Hg]Cl S881899 [1,0,0,0,0,0|3,0,0]=4 17 B3R0.1 CCCC S124796 [1,0,0,0,0,0|2,0,1]=4 18 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|3,0,0]=4 19 B3R0.1 CC[Hg]Cl S659541 [1,0,0,0,0,0|3,0,0]=4 20 B3R0.1 N#CCN R288616 [1,0,0,0,0,0|1,0,1]=3 21 B3R0.1 NCCN S573019 [1,0,0,0,0,0|1,0,1]=3 22 B3R0.1 [O-]CC[O-] R647071 [1,0,0,0,0,0|1,0,2]=4 23 B3R0.2 BC(=O)O R277436 [1,0,0,0,0,0|1,0,0]=2 24 B3R0.2 CC(=O)O R252506 [1,0,0,0,0,0|0,0,0]=1 25 B3R0.2 CC(=O)O R252999 [1,0,0,0,0,0|0,0,0]=1 26 B3R0.2 CC(C)N CDS000378 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.2 CN(C)C S434639 [1,0,0,0,0,0|3,0,0]=4 28 B3R0.2 CS(=O)[O-] S946621 [1,0,0,0,0,0|1,0,1]=3 29 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 C(=O)CC(C)O CDS019977 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 C=C(C)CSC S866024 [0,1,0,0,0,0|3,0,0]=4 32 B5R0.1 C=COC(=O)C S458201 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.1 CC(=O)/C=C\N S312274 [0,1,0,0,0,0|1,0,1]=3 34 B5R0.1 CC(=O)CCN OTV000740 [0,1,0,0,0,0|1,0,0]=2 35 B5R0.1 CC(O)CNN CBR01627 [0,1,0,0,0,0|1,0,1]=3 36 B5R0.1 CCNC(=N)N PH018983 [0,1,0,0,0,0|3,0,0]=4 37 B5R0.1 CCOC(=S)N PH003667 [0,1,0,0,0,0|2,1,0]=4 38 B5R0.1 CCOC(=S)[S-] R464988 [0,1,0,0,0,0|1,2,0]=4 39 B5R0.1 CCOC(=S)[S-] R533475 [0,1,0,0,0,0|1,2,0]=4 40 B5R0.1 CNCC(=O)C CBR02406 [0,1,0,0,0,0|1,0,0]=2 41 B5R0.1 CNCC(C)C CDS000422 [0,1,0,0,0,0|2,0,1]=4 42 B5R0.1 COCC(=N)N CBR01671 [0,1,0,0,0,0|3,0,0]=4 43 B5R0.1 COCC(=O)N S371874 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.1 CONC(=O)N S802999 [0,1,0,0,0,0|3,0,0]=4 45 B5R0.1 CSCC(=N)N OTV000870 [0,1,0,0,0,0|3,0,0]=4 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|1,0,0]=2 48 B5R0.1 O=C(O)/C=C/Cl R426903 [0,1,0,0,0,0|1,0,1]=3 49 B5R0.1 O=C(O)/C=C\I PH010791 [0,1,0,0,0,0|1,0,1]=3 50 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,0,0,0,0|1,0,0]=2 51 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.3 C(=O)C(S)CO S612626 [0,1,0,0,0,0|1,1,1]=4 54 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.3 C/C(=N\O)/CS R262161 [0,1,0,0,0,0|2,0,0]=3 56 B5R0.3 C=CC(O)CBr TMT00686 [0,1,0,0,0,0|2,0,1]=4 57 B5R0.3 CC(CN)CO CDS010871 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.3 CCC(=O)CO R277614 [0,1,0,0,0,0|1,0,0]=2 59 B5R0.3 CCC(O)CBr PH018186 [0,1,0,0,0,0|2,0,1]=4 60 B5R0.3 CCC(O)CN CDS000624 [0,1,0,0,0,0|1,0,1]=3 61 B5R0.3 CCN(O)CC S623067 [0,1,0,0,0,0|3,0,0]=4 62 B5R0.3 CNC(=O)CCl OTV000964 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.3 CNC(=O)NN CDS019843 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.3 CSC(=S)NN PH008635 [0,1,0,0,0,0|1,2,0]=4 65 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,1,0,0,0,0|3,0,0]=4 66 B5R0.3 NCC(Br)CBr R151203 [0,1,0,0,0,0|2,0,1]=4 67 B5R0.3 NCC(CN)N S741841 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.3 OC(CF)CBr CDS019708 [0,1,0,0,0,0|2,0,1]=4 69 B5R0.4 CC(C)(O)CN CDS007515 [0,1,0,0,0,0|1,0,1]=3 70 B5R0.4 CCS(=O)(=O)[S-] S47822 [0,1,0,0,0,0|2,0,1]=4 71 B5R0.4 O=S(=O)([O-])CBr S613940 [0,1,0,0,0,0|2,0,1]=4 72 B5R0.5 C=C(C)C(=O)C CDS000556 [0,1,0,0,0,0|2,0,1]=4 73 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,1,0,0,0,0|1,0,2]=4 74 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,1,0,0,0,0|1,0,2]=4 75 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,1,0,0,0,0|1,0,2]=4 76 B5R0.5 C=C(C)C(C)O T277479 [0,1,0,0,0,0|3,0,0]=4 77 B5R0.5 CC(=O)C(C)F CDS002853 [0,1,0,0,0,0|2,0,0]=3 78 B5R0.5 CC(C)C(=N)N CDS015019 [0,1,0,0,0,0|3,0,0]=4 79 B5R0.5 CC(C)C(=S)N PH006913 [0,1,0,0,0,0|2,1,0]=4 80 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,0,0,0,0|1,0,1]=3 81 B5R0.5 O=C(O)C(=O)O S647829 [0,1,0,0,0,0|1,0,1]=3 82 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,1,0,0|2,0,0]=3 83 B5R1.4 CC1CC1N CDS012259 [0,0,0,1,0,0|2,0,1]=4 84 B4R0.2 C#CCON SYX00221 [1,1,0,0,0,0|1,0,1]=4 85 B4R0.2 C=CCCN CDS021978 [1,1,0,0,0,0|1,0,0]=3 86 B4R0.2 CNCC#N CDS000167 [1,1,0,0,0,0|1,0,1]=4 87 B4R0.2 CNCC#N S570885 [1,1,0,0,0,0|1,0,1]=4 88 B4R0.2 N#CCCN CDS007521 [1,1,0,0,0,0|1,0,1]=4 89 B4R0.2 NCCCF CDS007794 [1,1,0,0,0,0|1,0,1]=4 90 B4R0.2 OC/C=C/Br S880973 [1,1,0,0,0,0|1,0,1]=4 91 B4R0.2 OCCCF CDS002969 [1,1,0,0,0,0|1,0,1]=4 92 B4R0.2 OCNCCl R464872 [1,1,0,0,0,0|1,0,1]=4 93 B4R0.2 SCCCN OTV000791 [1,1,0,0,0,0|0,1,1]=4 94 B4R0.3 C[SH+](C)(C)O S311383 [1,1,0,0,0,0|2,0,0]=4 95 B4R0.3 NS(=O)(=O)[O-] S828300 [1,1,0,0,0,0|1,0,1]=4 96 B4R0.3 O=S(=O)(O)O R278998 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.1 C=C(CO)CCO T293814 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.1 CC(CO)CCN CDS000171 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.1 CC/C=C(\C)/CO S888702 [0,2,0,0,0,0|2,0,0]=4 100 B6R0.1 CCC(=O)COC CDS024044 [0,2,0,0,0,0|1,0,0]=3 101 B6R0.1 CCC(=O)OCS PH000959 [0,2,0,0,0,0|1,0,0]=3 102 B6R0.1 CCNC(=O)CBr CBR01984 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.1 CCNC(=O)CCl TMT00299 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.1 CCOC(=O)NC PH010865 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.1 CCOC(=O)N[O-] S859273 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.1 CCSC(=O)CC CDS001498 [0,2,0,0,0,0|1,1,0]=4 107 B6R0.1 CNCC(=O)NC CBR00235 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.1 CNCC(=O)OC PH006931 [0,2,0,0,0,0|0,0,0]=2 109 B6R0.1 COC(=O)/C=C\I SYX00331 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.1 COCC(O)CN CDS009718 [0,2,0,0,0,0|0,0,2]=4 111 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.1 [Li]OC(=O)CCC S813958 [0,2,0,0,0,0|1,0,0]=3 114 B6R0.2 CC(=N)CC(=O)C S366234 [0,2,0,0,0,0|1,0,1]=4 115 B6R0.2 CC(=O)NC(C)C S378992 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.2 CC(=S)CC(=O)N S704164 [0,2,0,0,0,0|1,1,0]=4 117 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,2,0,0,0,0|1,0,1]=4 118 B6R0.2 CC(Cl)CC(=O)O S419621 [0,2,0,0,0,0|1,0,0]=3 119 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,2,0,0,0,0|1,0,0]=3 120 B6R0.2 N=C(N)CC(=N)N S262242 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.2 N=C(N)NC(=O)N S414786 [0,2,0,0,0,0|1,0,1]=4 122 B6R0.2 N=C(N)NC(=O)N S414980 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.2 NC(=O)CC(=O)O S937436 [0,2,0,0,0,0|0,0,0]=2 124 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,2,0,0,0,0|1,0,1]=4 127 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.3 CC(C)C(=O)NN CDS003555 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.3 CC(CN)C(=O)O CDS014136 [0,2,0,0,0,0|0,0,0]=2 130 B6R0.3 CC(CS)C(=O)O CDS000283 [0,2,0,0,0,0|1,0,0]=3 131 B6R0.3 CC(N)C(C)CO PH007413 [0,2,0,0,0,0|1,0,1]=4 132 B6R0.3 CC(O)C(=O)NN PH018680 [0,2,0,0,0,0|1,0,0]=3 133 B6R0.3 CCC(C)C(=O)N S799637 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.3 CCC(N)C(=O)N S784044 [0,2,0,0,0,0|1,0,0]=3 135 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|1,0,1]=4 137 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,2,0,0,0,0|2,0,0]=4 138 B6R0.3 CN(C)C(=O)CO CDS023758 [0,2,0,0,0,0|2,0,0]=4 139 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,2,0,0,0,0|1,0,0]=3 140 B6R0.3 CNC(C)C(=O)N CBR00065 [0,2,0,0,0,0|1,0,0]=3 141 B6R0.3 COC(=O)C(C)N S378909 [0,2,0,0,0,0|0,0,0]=2 142 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|1,0,0]=3 143 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,2,0,0,0,0|1,0,0]=3 144 B6R0.3 NCC(N)C(=O)O R278769 [0,2,0,0,0,0|0,0,0]=2 145 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,2,0,0,0,0|1,0,1]=4 146 B6R0.4 C=CCNC(=O)C EME00415 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.4 CC(=O)NCCCl CDS001220 [0,2,0,0,0,0|2,0,0]=4 148 B6R0.4 CC(=O)OCCS S363049 [0,2,0,0,0,0|2,0,0]=4 149 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,2,0,0,0,0|2,0,0]=4 150 B6R0.4 CCC#CC(=O)C CDS000006 [0,2,0,0,0,0|2,0,0]=4 151 B6R0.4 CCCSC(=O)C CDS000298 [0,2,0,0,0,0|2,0,0]=4 152 B6R0.4 CCNCC(=O)N S877379 [0,2,0,0,0,0|1,0,0]=3 153 B6R0.4 CCNCC(=O)N S986194 [0,2,0,0,0,0|1,0,0]=3 154 B6R0.4 CCSCC(=O)C S614262 [0,2,0,0,0,0|2,0,0]=4 155 B6R0.4 CNCCC(=O)O CDS013939 [0,2,0,0,0,0|0,0,0]=2 156 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,2,0,0,0,0|0,0,2]=4 157 B6R0.4 CSCCC(=O)Cl CDS000414 [0,2,0,0,0,0|2,0,0]=4 158 B6R0.4 N#CCCC(=O)O CDS009069 [0,2,0,0,0,0|0,0,1]=3 159 B6R0.4 NC(=O)CCCCl OTV000845 [0,2,0,0,0,0|2,0,0]=4 160 B6R0.4 NC(=O)NCCCl CDS000493 [0,2,0,0,0,0|2,0,0]=4 161 B6R0.4 NCCNC(=S)S S357634 [0,2,0,0,0,0|0,2,0]=4 162 B6R0.4 O=C(O)CCCS CDS004545 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.5 C=CCS(=O)(=O)O PH008546 [0,2,0,0,0,0|2,0,0]=4 164 B6R0.5 CC(C)(O)CCN CDS019270 [0,2,0,0,0,0|1,0,1]=4 165 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,2,0,0,0,0|1,0,1]=4 166 B6R0.8 O=P(O)(CO)CO S406821 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.9 CCC(CN)OC CBR00912 [0,2,0,0,0,0|1,0,1]=4 168 B6R0.9 CCC(CN)OC CDS002072 [0,2,0,0,0,0|1,0,1]=4 169 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,2,0,0,0,0|2,0,0]=4 170 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,2,0,0,0,0|2,0,0]=4 171 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,2,0,0,0,0|2,0,0]=4 172 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,2,0,0,0,0|1,0,0]=3 173 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,2,0,0,0,0|1,0,1]=4 174 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,2,0,0,0,0|1,0,1]=4 175 B6R0.7 CC(N)P(=O)(O)O R425923 [0,2,0,0,0,0|1,0,0]=3 176 B6R0.7 O=C(O)C(F)(F)F S619701 [0,2,0,0,0,0|1,0,0]=3 177 B6R0.7 O=C(O)[Ge](Cl)(Cl)Cl S822256 [0,2,0,0,0,0|1,1,0]=4 178 B6R0.7 O=C([O-])C(F)(F)F S839507 [0,2,0,0,0,0|1,0,1]=4 179 B6R1.2 O=C1CC=CC1 CDS003851 [0,1,0,1,0,0|2,0,0]=4 180 B6R1.2 O=C1NCCS1 CDS011623 [0,1,0,1,0,0|1,1,0]=4 181 B6R1.2 OC1CNOC1 CBR01544 [0,1,0,1,0,0|0,0,2]=4 182 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,1,0,1,0,0|1,0,1]=4 183 B6R1.2 P1(=O)OCCO1 S428957 [0,1,0,1,0,0|2,0,0]=4 184 B6R1.5 NC1CC(C1)O CDS022886 [0,1,0,1,0,0|1,0,1]=4 185 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,1,0,0|2,0,0]=4 186 B6R1.11 NC(=O)C1CC1 S455989 [0,1,0,1,0,0|2,0,0]=4 187 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,1,0,0|2,0,0]=4 188 B6R1.4 O=C1CCC1=O S869309 [0,1,0,1,0,0|1,0,1]=4 189 B6R1.6 COC1CNC1 CDS006482 [0,1,0,1,0,0|1,0,1]=4 190 B6R1.7 NCC1(CC1)O CDS009576 [0,1,0,1,0,0|1,0,1]=4