0 B5R0.3 C(=O)C(S)CO S612626 [0,0,0,0,0,0|0,1,1]=2 1 B5R0.3 C/C(=C\Br)/CO S881295 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 C/C(=N\O)/CS R262161 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 C=CC(O)CBr TMT00686 [0,0,0,0,0,0|2,1,1]=4 4 B5R0.3 CC(CN)CO CDS010871 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.3 CCC(=O)CO R277614 [0,0,0,0,0,0|1,1,1]=3 6 B5R0.3 CCC(C)NN PH019109 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.3 CCC(N)CC TMT00064 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 CCC(O)CBr PH018186 [0,0,0,0,0,0|2,1,0]=3 9 B5R0.3 CCC(O)CN CDS000624 [0,0,0,0,0,0|2,1,0]=3 10 B5R0.3 CCN(O)CC S623067 [0,0,0,0,0,0|3,1,0]=4 11 B5R0.3 CC[Tl](Br)CC S837075 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.3 CC[Tl](I)CC S837083 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.3 N#CC(Cl)CCl PH011445 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 NC(CBr)CBr R150371 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.3 NCC(Br)CBr R151203 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.3 NCC(CN)N S741841 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.3 OC(CF)CBr CDS019708 [0,0,0,0,0,0|2,1,0]=3 18 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,1,1]=4 21 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,1,0]=4 24 B4R0.1 NCC(F)F CDS002768 [1,0,0,0,0,0|3,0,0]=4 25 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|0,1,1]=3 26 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|0,2,1]=4 27 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|1,0,2]=4 35 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|1,1,1]=4 39 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|1,1,1]=4 42 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|1,1,1]=4 43 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|1,1,0]=3 50 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|1,1,0]=3 51 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|1,1,0]=3 56 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,1,1]=4 57 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.8 C(=O)C(C)(C)CO R425931 [0,1,0,0,0,0|1,1,1]=4 60 B6R0.8 CC(Cl)(CCl)CCl S392057 [0,1,0,0,0,0|3,0,0]=4 61 B6R0.8 ClCC(Cl)(Br)CBr S373303 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.8 ClCC(Cl)(Cl)CCl PH011447 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.8 O=P(O)(CO)CO S406821 [0,1,0,0,0,0|1,2,0]=4 64 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.9 CCC(CC)CN CDS014133 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.9 CCC(CC)NC CBR01265 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.9 CCC(CN)OC CBR00912 [0,1,0,0,0,0|2,1,0]=4 68 B6R0.9 CCC(CN)OC CDS002072 [0,1,0,0,0,0|2,1,0]=4 69 B6R0.9 COC(CO)OC T281328 [0,1,0,0,0,0|2,1,0]=4 70 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|3,0,0]=4 71 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|3,0,0]=4 73 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,1,0,0|1,1,0]=3 74 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|2,1,0]=4 75 B6R1.6 BrCC1COC1 CDS024465 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.6 ICC1COC1 CDS024395 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.6 NCC1CCC1 CDS009558 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.7 NCC1(CC1)O CDS009576 [0,0,0,1,0,0|2,1,0]=4 79 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|1,1,0]=3 80 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|3,0,0]=4 81 B3R0.1 CCCC S124796 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|2,0,0]=4 83 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 85 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|0,1,1]=4 86 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,1,1]=4 87 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,1,1]=4 88 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 89 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|0,1,1]=4 91 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.1 CC(Br)CC#N CDS003547 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.1 CC(O)CNN CBR01627 [1,1,0,0,0,0|1,1,0]=4 96 B5R0.1 CN(C)CCO S573124 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|1,0,0]=3 99 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|1,0,0]=3 100 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,1,0]=4 101 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|1,0,1]=4 103 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|1,0,0]=3 105 B5R0.2 CCCC[Hg]Cl S829617 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|1,0,0]=3 110 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|2,0,0]=4 112 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|1,0,1]=4 113 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|0,1,1]=4 114 B5R0.2 OCCC#CI T240249 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,2,0,0,0,0|1,1,0]=4 116 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.2 CCC(O)CC(C)O PH001987 [0,2,0,0,0,0|1,1,0]=4 119 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|0,2,0]=4 121 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|1,1,0]=4 122 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.3 CCOCC(O)CCl S379220 [0,2,0,0,0,0|1,1,0]=4 126 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|0,1,0]=3 127 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|0,1,0]=3 128 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.7 CCCC(S)CCO CDS001520 [0,2,0,0,0,0|1,0,0]=3 132 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.7 CSCC(O)CSC R227919 [0,2,0,0,0,0|0,2,0]=4 134 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [0,2,0,0,0,0|0,2,0]=4 135 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,2,0]=4 138 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.11 COCC(C)(C)CN CBR00889 [0,2,0,0,0,0|2,0,0]=4 141 B7R0.12 CCC(COC)NN PH019431 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.12 CCN[C@H](CC)CO PH018891 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|1,1,0]=4 144 B7R0.13 OCC(O)(Br)C(O)Br T332739 [0,2,0,0,0,0|0,2,0]=4 145 B7R0.15 CCC(CC)C(C)O S361860 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.18 CC(CO)(CCl)CCl R751901 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.18 CCC(C)(CO)CO R276413 [0,2,0,0,0,0|1,1,0]=4 148 B7R0.18 CCC(N)(CO)CO R750743 [0,2,0,0,0,0|1,1,0]=4 149 B7R0.18 NC(CO)(CO)CO S693006 [0,2,0,0,0,0|0,2,0]=4 150 B7R0.18 [NH3+]C(CO)(CO)CO R580929 [0,2,0,0,0,0|0,2,0]=4 151 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|0,1,1]=4 152 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|2,0,0]=4 153 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|1,1,0]=4 156 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|0,2,0]=4 157 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|0,2,0]=4 158 B7R1.2 OC1CCC(O1)O S806188 [0,1,0,1,0,0|1,1,0]=4 159 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|1,1,0]=4 163 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|1,1,0]=4 168 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|1,1,0]=4 169 B7R1.4 OC1C=CCC1O PH007055 [0,1,0,1,0,0|1,1,0]=4 170 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,1,0,1,0,0|1,1,0]=4 171 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.25 CC1(COC1)CBr CDS007824 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.25 CC1(COC1)CN CDS019169 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.29 NCC1(CC1)CO CDS017302 [0,1,0,1,0,0|2,0,0]=4 178 B7R2.13 C1OCC2C1O2 PHB00276 [0,0,0,2,0,0|1,1,0]=4