0 B5R0.3 C(=O)C(S)CO S612626 [0,0,0,0,0,0|3,0,1]=4 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|3,0,1]=4 3 B5R0.3 C=CC(C)C#N PH011344 [0,0,0,0,0,0|0,0,4]=4 4 B5R0.3 C=CC(O)CBr TMT00686 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.3 CC(CN)CO CDS010871 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.3 CCC(=O)CO R277614 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.3 CCC(C)NN PH019109 [0,0,0,0,0,0|1,0,0]=1 8 B5R0.3 CCC(N)CC TMT00064 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.3 CCC(O)CBr PH018186 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.3 CCC(O)CN CDS000624 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.3 CCN(O)CC S623067 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.3 CC[Tl](Br)CC S837075 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.3 CC[Tl](I)CC S837083 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.3 CNC(=O)CCl OTV000964 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.3 CNC(=O)NN CDS019843 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.3 CSC(=S)NN PH008635 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.3 N#CC(Cl)CCl PH011445 [0,0,0,0,0,0|2,0,2]=4 18 B5R0.3 NC(CBr)CBr R150371 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.3 NCC(Br)CBr R151203 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.3 NCC(CN)N S741841 [0,0,0,0,0,0|2,0,0]=2 21 B5R0.3 OC(CF)CBr CDS019708 [0,0,0,0,0,0|3,0,0]=3 22 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|0,0,2]=3 23 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|0,0,2]=3 24 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 NCC(F)F CDS002768 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.2 C#CCON SYX00221 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|0,0,2]=3 35 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|0,0,1]=2 36 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 CNCC#N CDS000167 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.2 CNCC#N S570885 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|1,0,0]=2 43 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.1 C(=O)CC(C)OC T278319 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|1,0,1]=3 48 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|1,0,1]=3 52 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|0,0,0]=1 57 B6R0.1 CCC(C)NC=O S620394 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.1 CCSC(=N)NN R163066 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|1,0,1]=3 75 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|0,0,1]=2 83 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|1,0,1]=3 85 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|1,0,1]=3 89 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,1]=4 94 B6R0.8 C(=O)C(C)(C)CO R425931 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.8 C=CC(C)(C)CC R289280 [0,1,0,0,0,0|1,0,1]=3 96 B6R0.8 CC(C)(C#N)CCl PH008506 [0,1,0,0,0,0|1,0,2]=4 97 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.8 CC(Cl)(CCl)CCl S392057 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.8 CC[Pb](Br)(Br)CC S813206 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.8 CC[Pb](Cl)(Cl)CC S798401 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.8 ClCC(Cl)(Br)CBr S373303 [0,1,0,0,0,0|3,0,0]=4 102 B6R0.8 ClCC(Cl)(Cl)CCl PH011447 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.9 CCC(C#N)C#N PH011095 [0,1,0,0,0,0|0,0,3]=4 105 B6R0.9 CCC(CC)CN CDS014133 [0,1,0,0,0,0|0,0,0]=1 106 B6R0.9 CCC(CC)NC CBR01265 [0,1,0,0,0,0|1,0,0]=2 107 B6R0.9 CCC(CN)OC CBR00912 [0,1,0,0,0,0|0,0,0]=1 108 B6R0.9 CCC(CN)OC CDS002072 [0,1,0,0,0,0|0,0,0]=1 109 B6R0.9 CCN(CC)CC R156221 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.9 COC(CO)OC T281328 [0,1,0,0,0,0|2,0,0]=3 111 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|0,0,0]=1 112 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|3,0,0]=4 113 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|3,0,0]=4 114 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|0,0,0]=1 115 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|0,0,0]=1 116 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|3,0,0]=4 117 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|1,0,0]=2 119 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|1,0,1]=3 120 B6R1.6 BrCC1COC1 CDS024465 [0,0,0,1,0,0|2,0,0]=3 121 B6R1.6 COC1CNC1 CDS006482 [0,0,0,1,0,0|1,0,0]=2 122 B6R1.6 ICC1COC1 CDS024395 [0,0,0,1,0,0|2,0,0]=3 123 B6R1.6 N#CC1CCC1 CDS014291 [0,0,0,1,0,0|0,0,2]=3 124 B6R1.6 NCC1CCC1 CDS009558 [0,0,0,1,0,0|0,0,0]=1 125 B6R1.7 NCC1(CC1)O CDS009576 [0,0,0,1,0,0|1,0,0]=2 126 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|0,0,0]=1 128 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|0,0,2]=4 129 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,0]=2 130 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 131 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 132 B3R0.1 N#CCN R288616 [2,0,0,0,0,0|1,0,1]=4 133 B3R0.1 NCCN S573019 [2,0,0,0,0,0|1,0,0]=3 134 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|2,0,0]=4 135 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|0,0,0]=2 136 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,0]=3 137 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|1,0,1]=4 138 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|1,0,1]=4 139 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|0,0,2]=4 140 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.1 CC(Br)CC#N CDS003547 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|0,0,2]=4 143 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|0,0,0]=2 144 B5R0.1 CC(O)CNN CBR01627 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.1 CCNC(=N)N PH018983 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.1 CCOC(=S)N PH003667 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.1 CN(C)CCBr PH011840 [1,1,0,0,0,0|1,0,0]=3 148 B5R0.1 CN(C)CCO S573124 [1,1,0,0,0,0|1,0,0]=3 149 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|0,0,0]=2 151 B5R0.1 COCC(=N)N CBR01671 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|0,0,0]=2 154 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|0,0,0]=2 155 B5R0.1 CSCC(=N)N OTV000870 [1,1,0,0,0,0|1,0,1]=4 156 B5R0.1 N=C(N)CCO PH014361 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.1 NCCC(=O)N CDS000027 [1,1,0,0,0,0|1,0,1]=4 158 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|0,0,0]=2 159 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|0,0,2]=4 160 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|0,0,1]=3 163 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|0,0,1]=3 164 B5R0.2 C#CCSCC R436380 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|1,0,1]=4 166 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|1,0,1]=4 167 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|0,0,2]=4 168 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|1,0,0]=3 169 B5R0.2 CCCC[Hg]Cl S829617 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|1,0,0]=3 171 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|1,0,0]=3 172 B5R0.2 CCNNCC S814563 [1,1,0,0,0,0|2,0,0]=4 173 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|0,0,0]=2 174 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|1,0,0]=3 175 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|2,0,0]=4 177 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|0,0,2]=4 178 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|2,0,0]=4 179 B7R0.2 CC(CCl)CN(C)C R276561 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.2 CC(CN)CN(C)C CBR00154 [0,2,0,0,0,0|0,0,0]=2 181 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|2,0,0]=4 184 B7R0.2 CCC(O)CC(C)O PH001987 [0,2,0,0,0,0|2,0,0]=4 185 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.2 CN(C)CC(O)CN CBR02389 [0,2,0,0,0,0|1,0,0]=3 187 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|1,0,1]=4 190 B7R0.3 C=CCCC(O)CC PH011335 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.3 C=CCSC(C)CC S366307 [0,2,0,0,0,0|1,0,0]=3 192 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|0,0,0]=2 193 B7R0.3 CCCCC(N)CC CDS021471 [0,2,0,0,0,0|2,0,0]=4 194 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|1,0,0]=3 195 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|1,0,0]=3 196 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|1,0,1]=4 197 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|1,0,0]=3 198 B7R0.3 CCOCC(O)CCl S379220 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|2,0,0]=4 200 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.3 NCC(Cl)CCCCl PH010492 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|1,0,1]=4 203 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.5 CC(CCN)N(C)C CBR00152 [0,2,0,0,0,0|1,0,0]=3 205 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|2,0,0]=4 206 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|1,0,1]=4 207 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|0,0,1]=3 209 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|1,0,1]=4 211 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|1,0,1]=4 212 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|1,0,1]=4 213 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|1,0,1]=4 214 B7R0.7 C=CCC(O)CCC S350389 [0,2,0,0,0,0|2,0,0]=4 215 B7R0.7 CCCC(C)CC#N PH002982 [0,2,0,0,0,0|0,0,1]=3 216 B7R0.7 CCCC(Cl)CCC S563323 [0,2,0,0,0,0|2,0,0]=4 217 B7R0.7 CCCC(S)CCO CDS001520 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|1,0,1]=4 220 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|1,0,0]=3 221 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|0,0,0]=2 222 B7R0.7 CSCC(O)CSC R227919 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.10 BrCC(Br)C(Br)CBr S418560 [0,2,0,0,0,0|2,0,0]=4 224 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,2,0,0,0,0|0,0,1]=3 226 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.10 ClCC(Br)C(Br)CCl S360171 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.11 C=CC(C)(O)CCC S504823 [0,2,0,0,0,0|1,0,1]=4 229 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|1,0,1]=4 230 B7R0.11 C=CCC(C)(O)CC S411957 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.11 CCC[N+](C)(C)CC S765708 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.11 CCS(=O)(=O)CCN CBR00923 [0,2,0,0,0,0|2,0,0]=4 235 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|1,0,0]=3 236 B7R0.11 COC(C)(C)CCN CBR01630 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.11 COCC(C)(C)CN CBR00889 [0,2,0,0,0,0|0,0,0]=2 238 B7R0.12 CCC(CC)N=C=O CDS019809 [0,2,0,0,0,0|1,0,1]=4 239 B7R0.12 CCC(COC)NN PH019431 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.12 CCN(CC)COC S433551 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.12 CCN[C@H](CC)CO PH018891 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.12 CCOC(CC)CN CBR01063 [0,2,0,0,0,0|0,0,0]=2 243 B7R0.12 NCCN(CC)CC S727369 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,2,0,0,0,0|1,0,1]=4 245 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|1,0,1]=4 246 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|1,0,1]=4 249 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.14 CCC(C)S(=O)(=O)Cl CDS003418 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.14 CCC(O)C(F)(F)F CDS004759 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.14 NCC(O)C(F)(F)F CDS011531 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|1,0,1]=4 254 B7R0.15 C=C(C)C(CC)CC R289272 [0,2,0,0,0,0|1,0,0]=3 255 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|0,0,1]=3 257 B7R0.15 CCC(CC)C(C)O S361860 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.15 CCC(CN)N(C)C CBR00285 [0,2,0,0,0,0|0,0,0]=2 259 B7R0.15 CCC(NN)C(=O)O PH009006 [0,2,0,0,0,0|1,0,1]=4 260 B7R0.15 CCN(CC)C(=N)N S385425 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|1,0,1]=4 262 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.18 CC(CO)(CCl)CCl R751901 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.18 CCC(C)(CO)CO R276413 [0,2,0,0,0,0|1,0,0]=3 265 B7R0.18 CCC(Cl)(CC)CC T332631 [0,2,0,0,0,0|1,0,0]=3 266 B7R0.18 CCC(N)(CO)CO R750743 [0,2,0,0,0,0|1,0,0]=3 267 B7R0.18 CC[Pb](Br)(CC)CC S813192 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.18 NC(CO)(CO)CO S693006 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.18 [NH3+]C(CO)(CO)CO R580929 [0,2,0,0,0,0|2,0,0]=4 270 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|1,0,0]=3 271 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|0,0,0]=2 272 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|0,0,2]=4 273 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|1,0,1]=4 274 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|1,0,0]=3 275 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|1,0,0]=3 276 B7R1.1 CC=C1CCCC1 S431559 [0,1,0,1,0,0|1,0,1]=4 277 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|1,0,1]=4 278 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|1,0,0]=3 279 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,1,0,1,0,0|0,0,0]=2 280 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,1,0,1,0,0|0,0,0]=2 281 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|1,0,1]=4 282 B7R1.1 COC1CCNC1 CDS009205 [0,1,0,1,0,0|0,0,0]=2 283 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|1,0,0]=3 284 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|0,0,0]=2 285 B7R1.1 NCC1CCNC1 CDS009628 [0,1,0,1,0,0|0,0,0]=2 286 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|1,0,1]=4 287 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|1,0,0]=3 288 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|1,0,0]=3 292 B7R1.2 OC1CCC(O1)O S806188 [0,1,0,1,0,0|2,0,0]=4 293 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,1,0,0|2,0,0]=4 294 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|0,0,1]=3 295 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,1,0,0|0,0,1]=3 296 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|0,0,0]=2 297 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.3 NC1CCCCC1 S512877 [0,1,0,1,0,0|2,0,0]=4 299 B7R1.3 NC1CCCCC1 S669822 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.3 NC1CCCCC1 S926507 [0,1,0,1,0,0|2,0,0]=4 301 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|2,0,0]=4 302 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|2,0,0]=4 303 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.3 O=S1CCNCC1 CDS019871 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,1,0,0|1,0,0]=3 307 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,1,0,0|2,0,0]=4 308 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,1]=4 309 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|1,0,0]=3 312 B7R1.4 CN1CCN=C1N S897663 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|1,0,1]=4 317 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|1,0,0]=3 318 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|1,0,0]=3 319 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,1]=4 320 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,1,0,1,0,0|1,0,0]=3 321 B7R1.5 CC1CC1CNN PH019040 [0,1,0,1,0,0|0,0,0]=2 322 B7R1.6 NCCC1CCC1 CBR02277 [0,1,0,1,0,0|0,0,0]=2 323 B7R1.6 NNCC1CCC1 PH019044 [0,1,0,1,0,0|0,0,0]=2 324 B7R1.6 O=C=NC1CCC1 CDS019187 [0,1,0,1,0,0|1,0,1]=4 325 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|0,0,1]=3 326 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|0,0,1]=3 327 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.25 CC1(COC1)C=O CDS006155 [0,1,0,1,0,0|1,0,1]=4 333 B7R1.25 CC1(COC1)CBr CDS007824 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.25 CC1(COC1)CN CDS019169 [0,1,0,1,0,0|0,0,0]=2 335 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|0,0,1]=3 337 B7R1.17 CC1CCS1(=O)=O T172936 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|1,0,0]=3 340 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|0,0,1]=3 341 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|1,0,1]=4 342 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.23 CCC1CC1(Br)Br R156574 [0,1,0,1,0,0|1,0,0]=3 344 B7R1.23 FC1(CC1CBr)F MNO000178 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.30 CC1C(C1(Br)Br)C R156558 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|2,0,0]=4 347 B7R1.14 CC1(COCN1)C S942308 [0,1,0,1,0,0|2,0,0]=4 348 B7R1.14 FC1(CCNC1)F CDS016868 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.14 O=S1(=O)CCNC1 CDS008503 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.29 CCC1(CC1)CN CBR02370 [0,1,0,1,0,0|0,0,0]=2 351 B7R1.29 NCC1(CC1)CO CDS017302 [0,1,0,1,0,0|0,0,0]=2 352 B7R2.13 C1OCC2C1O2 PHB00276 [0,0,0,2,0,0|2,0,0]=4