0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 C(=O)NC(C)C S378380 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CC(Br)CC#N CDS003547 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(C)C=NO S388378 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 CC(O)CNN CBR01627 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|4,0,0]=4 13 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.1 C(=O)CC(C)OC T278319 [0,1,0,0,0,0|1,0,0]=2 22 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.1 CCC(C)NC=O S620394 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.2 CC(=CC(C)C)C R289302 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.2 CC(=CN(C)C)C S365297 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|1,1,1]=4 37 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|0,1,0]=2 40 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.4 C#C/C=C/C(C)C T269360 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.4 C=CCNC(C)C CBR02371 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.4 C=COCC(=C)C T284386 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.4 CC(C)CN=C=S CDS001467 [0,1,0,0,0,0|1,1,1]=4 53 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|1,1,1]=4 55 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|1,1,1]=4 56 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.5 C(=C\C(C)(C)C)\C S411922 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.5 C(=C\C(C)(C)C)\C S437441 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.5 C=CCC(C)(C)O S437506 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.5 CC(C)(C)CC#N PH014763 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.5 CC(C)(C)CCCl S416630 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.5 CC(C)(C)NC#N S435139 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.5 CC(C)(Cl)CCCl S434116 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.5 CC(C)(F)CCO PH018175 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.5 CC(C)(O)C#CBr S881309 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.5 CNCC(C)(C)C CBR00855 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.5 CNCC(C)(C)C CDS011416 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|3,0,0]=4 73 B6R0.5 O=CCC(F)(F)F CDS024323 [0,1,0,0,0,0|3,0,0]=4 74 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|2,0,1]=4 77 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|3,0,0]=4 79 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|2,0,1]=4 80 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|2,0,1]=4 82 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|2,0,1]=4 83 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 CCCC S124796 [2,0,0,0,0,0|1,0,1]=4 85 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,1]=4 86 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|1,0,1]=4 88 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|1,0,1]=4 89 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 90 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,1]=4 91 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|2,0,0]=4 92 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.3 C=CC(C)C#N PH011344 [1,1,0,0,0,0|1,0,1]=4 95 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|0,0,2]=4 97 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,0,1]=4 99 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,2]=4 100 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|0,0,2]=4 101 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|0,0,2]=4 102 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|0,0,2]=4 103 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|2,0,0]=4 104 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,0]=3 105 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,1,0]=4 106 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|1,0,0]=3 107 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|0,1,0]=3 108 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,0]=3 109 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|1,1,0]=4 112 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|1,1,0]=4 113 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|0,0,1]=3 118 B7R0.2 C=CC(O)CC(C)C PH008414 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|0,0,0]=2 122 B7R0.2 CC(C)OC(=O)NF PH009513 [0,2,0,0,0,0|0,0,0]=2 123 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|0,0,0]=2 124 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|1,0,0]=3 131 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|2,0,0]=4 132 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.3 C=CCOC(C)C=C T284599 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.3 C=CCSC(C)CC S366307 [0,2,0,0,0,0|1,1,0]=4 135 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|0,0,2]=4 136 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [0,2,0,0,0,0|2,0,0]=4 138 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|0,0,1]=3 139 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.11 C=CCC(C)(O)CC S411957 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.12 CCC(CC)N=C=O CDS019809 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.12 CCOC(CC)CN CBR01063 [0,2,0,0,0,0|1,0,1]=4 146 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|1,0,0]=3 147 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,2,0,0,0,0|1,1,0]=4 148 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.9 CC(C)NS(=O)(=O)Cl CDS007305 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.9 C[Sn](C)(C)O[N+](=O)[O-] S392324 [0,2,0,0,0,0|2,0,0]=4 153 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|2,0,0]=4 154 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,2,0,0,0,0|2,0,0]=4 157 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|2,0,0]=4 159 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|1,0,0]=3 162 B7R0.4 C=COCCN(C)C S441066 [0,2,0,0,0,0|2,0,0]=4 163 B7R0.4 CC(C)OCCC#N S563188 [0,2,0,0,0,0|1,0,1]=4 164 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|0,0,2]=4 165 B7R0.4 CC(C)OCCNN PH019433 [0,2,0,0,0,0|1,0,1]=4 166 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|2,0,0]=4 167 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.6 C=C(C)COC(=O)N S352055 [0,2,0,0,0,0|0,0,2]=4 170 B7R0.6 CC(=NNC(=O)N)C S449784 [0,2,0,0,0,0|1,0,1]=4 171 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.6 CC(C)CCC(=N)N PH014985 [0,2,0,0,0,0|2,0,0]=4 175 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|0,0,0]=2 177 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|0,1,0]=3 178 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|2,0,0]=4 179 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|2,0,0]=4 180 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|2,0,0]=4 181 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|1,0,1]=4 182 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,1]=4 183 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|1,0,1]=4 184 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|0,2,0]=4 187 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|0,0,0]=2 188 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|1,0,0]=3 189 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|1,0,0]=3 190 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|0,0,0]=2 191 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|1,0,0]=3 192 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|1,0,0]=3 193 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|1,0,0]=3 194 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|1,0,1]=4 195 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|0,0,2]=4 196 B7R1.6 O=C=NC1CCC1 CDS019187 [0,1,0,1,0,0|1,0,1]=4 197 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,0]=3 198 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,0]=3 199 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|1,0,0]=3 201 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,0]=3 202 B7R1.7 O=COCC1CO1 PH008850 [0,1,0,1,0,0|1,0,0]=3 203 B7R1.14 CC1(COCN1)C S942308 [0,1,0,1,0,0|1,0,1]=4