0 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.2 CC(=CB(O)O)C CDS007838 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,0|0,0,1]=1 9 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,0,0|2,1,0]=3 10 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,0|2,0,1]=3 13 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,0,0|2,0,2]=4 14 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,0,0,0,0|1,0,0]=2 15 B5R0.1 C(=O)NC(C)C S378380 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 17 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 CC(Br)CC#N CDS003547 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 CC(C)C=NO S388378 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CC(C)CCCl S564524 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 CC(O)CNN CBR01627 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|2,1,0]=4 24 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,2,0]=4 25 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,2,0]=4 26 B5R0.1 CN(C)CCBr PH011840 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 CN(C)CCO S573124 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 29 B5R0.1 CNCC(C)C CDS000422 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.1 COCC(=N)N CBR01671 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,0]=3 32 B5R0.1 COC[C@@H](C)N CDS023796 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 COC[C@H](C)N CDS001149 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 CSCC(=N)N OTV000870 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.1 N=C(N)CCO PH014361 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|1,0,2]=4 40 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,0,0,0,0|2,0,0]=3 41 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,0|1,0,0]=2 42 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,0,0,0,0|2,0,1]=4 44 B7R0.2 C=CC(O)CC(C)C PH008414 [0,1,0,0,0,0|1,0,1]=3 45 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.2 CC(C)CC(=O)C#N R260371 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,1,0,0,0,0|1,0,1]=3 48 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,0|1,1,0]=3 49 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.2 CC(CCl)CN(C)C R276561 [0,1,0,0,0,0|3,0,0]=4 51 B7R0.2 CC(CN)CN(C)C CBR00154 [0,1,0,0,0,0|3,0,0]=4 52 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,0|1,0,0]=2 54 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,0,0,0,0|1,0,0]=2 55 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,0|1,0,1]=3 56 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,0|2,0,1]=4 57 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,0|0,0,0]=1 58 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,1,0,0,0,0|2,0,0]=3 59 B7R0.2 CN(C)CC(O)CN CBR02389 [0,1,0,0,0,0|2,0,1]=4 60 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,0|1,0,0]=2 61 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,0|1,0,2]=4 62 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,0|1,0,2]=4 63 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,0|1,0,1]=3 64 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,0|1,0,0]=2 65 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,0|2,0,0]=3 67 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,0|1,0,0]=2 68 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,0|1,0,0]=2 70 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,1,0,0,0,0|2,1,0]=4 72 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,1,0,0,0,0|2,0,1]=4 73 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,0,0|1,0,1]=3 74 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,1,0,0,0,0|1,0,1]=3 75 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,1,0,0,0,0|2,0,1]=4 76 B7R0.9 CC(C)NS(=O)(=O)Cl CDS007305 [0,1,0,0,0,0|2,0,1]=4 77 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,0,0|1,0,1]=3 79 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,1,0,0,0,0|3,0,0]=4 80 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,1,0,0,0,0|3,0,0]=4 81 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,0,0|2,0,0]=3 82 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,0,0|3,0,0]=4 83 B7R0.9 O=C(Cl)CC(F)(F)F CDS010609 [0,1,0,0,0,0|3,0,0]=4 84 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,0|1,0,2]=4 86 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,0,0|1,0,0]=2 87 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,0,0|1,0,0]=2 88 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,0,0|2,0,0]=3 89 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,0,0|1,0,1]=3 90 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,0,0|2,0,1]=4 91 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,1,0,0,0,0|2,0,0]=3 92 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,0,0|1,0,0]=2 93 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,1,0,0|2,1,0]=4 94 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,0|0,0,0]=1 95 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,0|1,0,0]=2 96 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,1,0,0|2,0,0]=3 97 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,0|3,0,0]=4 98 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,0|1,0,0]=2 99 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,1,0,0|1,0,2]=4 100 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,0|1,0,0]=2 101 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,0|1,0,0]=2 102 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,0|1,0,0]=2 103 B7R1.16 O=S1(=O)CC(C1)Cl SYX00116 [0,0,0,1,0,0|2,0,1]=4 104 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,0|1,0,0]=2 105 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,0,1,0,0|0,0,0]=1 106 B7R1.32 CC1(CC1(C)C)C R289647 [0,0,0,1,0,0|2,0,1]=4 107 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,1,0|1,0,2]=4 108 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,1,0|0,0,3]=4 109 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,1,0|0,0,3]=4 110 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,1,0|0,0,3]=4 111 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,1,0|3,0,0]=4 112 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,1,0|2,0,0]=3 113 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,1,0|2,1,0]=4 114 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,1,0|2,0,0]=3 115 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,1,0|1,1,0]=3 116 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,1,0|1,0,1]=3 117 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,1,0|2,0,1]=4 118 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,1|1,0,2]=4 119 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,1|2,0,1]=4 120 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,1|3,0,0]=4 121 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,1|0,0,1]=2 122 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,0,0,0,1|2,0,0]=3 123 B7R0.6 CC(C)CCC(=N)N PH014985 [0,0,0,0,0,1|2,0,0]=3 124 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,1|1,0,0]=2 125 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,0,0,0,1|2,0,1]=4 126 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,0,0,0,1|2,0,1]=4 127 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,0,0,0,1|2,0,1]=4 128 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,1|1,0,0]=2 129 B7R0.6 CC(C)CSC(C)C S547204 [0,0,0,0,0,1|2,0,1]=4 130 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,1|0,0,0]=1 131 B7R0.6 CN(C)CCC(=N)S PH015242 [0,0,0,0,0,1|2,1,0]=4 132 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,1|1,0,0]=2 133 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,1|1,0,0]=2 134 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,1|1,0,0]=2 135 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,1|2,0,1]=4 136 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,1|2,0,1]=4 137 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,1|2,0,1]=4 138 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|2,0,0]=4 139 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|2,0,0]=4 140 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|2,0,0]=4 141 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 142 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 143 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 144 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 145 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 146 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|2,0,0]=4 147 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|1,0,0]=3 148 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|1,0,1]=4 149 B4R0.2 C=CCCN CDS021978 [2,0,0,0,0,0|2,0,0]=4 150 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,1]=4 151 B4R0.2 OCCCF CDS002969 [2,0,0,0,0,0|1,0,1]=4 152 B6R0.1 C(=O)CC(C)OC T278319 [1,1,0,0,0,0|0,0,0]=2 153 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,1,0,0,0,0|1,0,1]=4 154 B6R0.1 C/C=C\C(C)CC R289485 [1,1,0,0,0,0|1,0,1]=4 155 B6R0.1 C=C(CO)CCO T293814 [1,1,0,0,0,0|2,0,0]=4 156 B6R0.1 CC(CO)CCN CDS000171 [1,1,0,0,0,0|1,0,1]=4 157 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|1,0,1]=4 158 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 159 B6R0.1 CCC(C)CCN CBR00385 [1,1,0,0,0,0|1,0,1]=4 160 B6R0.1 CCC(C)NC=O S620394 [1,1,0,0,0,0|1,0,0]=3 161 B6R0.1 CCCC(C)NC PH018184 [1,1,0,0,0,0|1,0,1]=4 162 B6R0.1 CCNC(=O)CBr CBR01984 [1,1,0,0,0,0|2,0,0]=4 163 B6R0.1 CCNC(=O)CCl TMT00299 [1,1,0,0,0,0|2,0,0]=4 164 B6R0.1 CCOC(=O)NC PH010865 [1,1,0,0,0,0|2,0,0]=4 165 B6R0.1 CCOC(=O)N[O-] S859273 [1,1,0,0,0,0|1,0,1]=4 166 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|2,0,0]=4 167 B6R0.1 CNC(C)CCO CBR02003 [1,1,0,0,0,0|0,0,1]=3 168 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 169 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|1,0,0]=3 170 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,1,0,0,0,0|1,0,1]=4 171 B6R0.1 N/C(=N\O)/CCO CBR01465 [1,1,0,0,0,0|2,0,0]=4 172 B6R0.1 [Li]OC(=O)CCC S813958 [1,1,0,0,0,0|0,0,0]=2 173 B6R0.3 C#CC(O)C(C)C CDS001233 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|0,0,2]=4 175 B6R0.3 C=CC(C)C(C)C R289299 [1,1,0,0,0,0|1,0,0]=3 176 B6R0.3 C=CC(O)C(C)C S442062 [1,1,0,0,0,0|1,0,0]=3 177 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [1,1,0,0,0,0|1,0,1]=4 178 B6R0.3 CC(CN)C(=O)O CDS014136 [1,1,0,0,0,0|1,0,0]=3 179 B6R0.3 CC(CS)C(=O)O CDS000283 [1,1,0,0,0,0|1,0,0]=3 180 B6R0.3 CC(N)C(C)CO PH007413 [1,1,0,0,0,0|1,0,1]=4 181 B6R0.3 CC(O)C(C)CO S309524 [1,1,0,0,0,0|1,0,1]=4 182 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,0]=3 183 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,1,0,0,0,0|1,0,1]=4 184 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,0]=3 185 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|0,0,0]=2 186 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|0,0,1]=3 187 B6R0.3 CNC(C)C(=O)N CBR00065 [1,1,0,0,0,0|2,0,0]=4 188 B6R0.3 CNC(C)C(C)C CBR00876 [1,1,0,0,0,0|2,0,0]=4 189 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,1,0,0,0,0|1,0,0]=3 190 B6R0.3 C[C@@H](CO)N(C)C T260711 [1,1,0,0,0,0|1,0,1]=4 191 B6R0.3 NCC(N)C(=O)O R278769 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.4 C#C/C=C/C(C)C T269360 [1,1,0,0,0,0|1,0,1]=4 193 B6R0.4 C=C(Br)CCCO T297658 [1,1,0,0,0,0|2,0,0]=4 194 B6R0.4 C=CCCC(C)C R289442 [1,1,0,0,0,0|1,0,0]=3 195 B6R0.4 C=CCNC(C)C CBR02371 [1,1,0,0,0,0|1,0,0]=3 196 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|2,0,0]=4 198 B6R0.4 CC(C)CN=C=S CDS001467 [1,1,0,0,0,0|0,1,1]=4 199 B6R0.4 CC(C)OCCN CDS000373 [1,1,0,0,0,0|1,0,1]=4 200 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|1,0,1]=4 201 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|1,0,1]=4 202 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.4 CCCCC(=N)N PH017352 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.4 CCCCC(=S)N PH000512 [1,1,0,0,0,0|1,1,0]=4 205 B6R0.4 CCCNC(=N)N L254797 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|1,0,0]=3 207 B6R0.4 CCCSC(C)C S570702 [1,1,0,0,0,0|1,0,1]=4 208 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|1,0,0]=3 209 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|1,0,0]=3 210 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|1,0,0]=3 211 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|0,0,0]=2 212 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,1,0,0,0,0|1,0,1]=4 213 B6R0.4 COCCC(=N)N CBR01198 [1,1,0,0,0,0|2,0,0]=4 214 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|1,0,0]=3 215 B6R0.4 CSCCC(C)C S351520 [1,1,0,0,0,0|0,1,1]=4 216 B6R0.4 N#CCCC(=O)O CDS009069 [1,1,0,0,0,0|0,0,1]=3 217 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|1,0,0]=3 218 B6R0.4 NC(=O)NCCCl CDS000493 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|0,0,0]=2 220 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,1,0,0,0,0|1,0,1]=4 221 B6R0.5 C(=C\C(C)(C)C)\C S411922 [1,1,0,0,0,0|1,0,1]=4 222 B6R0.5 C(=C\C(C)(C)C)\C S437441 [1,1,0,0,0,0|1,0,1]=4 223 B6R0.5 C=CCC(C)(C)O S437506 [1,1,0,0,0,0|1,0,0]=3 224 B6R0.5 CC(C)(C)/C=N/O PH009800 [1,1,0,0,0,0|1,0,1]=4 225 B6R0.5 CC(C)(C)CC#N PH014763 [1,1,0,0,0,0|1,0,1]=4 226 B6R0.5 CC(C)(C)CCCl S416630 [1,1,0,0,0,0|1,0,1]=4 227 B6R0.5 CC(C)(Cl)CCCl S434116 [1,1,0,0,0,0|1,0,1]=4 228 B6R0.5 CC(C)(F)CCO PH018175 [1,1,0,0,0,0|0,0,1]=3 229 B6R0.5 CC(C)(O)CCCl CDS019086 [1,1,0,0,0,0|1,0,1]=4 230 B6R0.5 CC(C)(O)CCN CDS019270 [1,1,0,0,0,0|1,0,1]=4 231 B6R0.5 CCCS(=O)(=O)[S-] S47857 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.5 CNCC(C)(C)C CBR00855 [1,1,0,0,0,0|2,0,0]=4 233 B6R0.5 CNCC(C)(C)C CDS011416 [1,1,0,0,0,0|2,0,0]=4 234 B6R0.5 COCC(C)(C)N CBR00858 [1,1,0,0,0,0|2,0,0]=4 235 B6R0.5 O=CCC(F)(F)F CDS024323 [1,1,0,0,0,0|2,0,0]=4 236 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,1,0|1,0,0]=3 237 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,1,0|1,0,0]=3 238 B6R0.7 CC(C)(C)C(=N)N S168351 [0,1,0,0,1,0|2,0,0]=4 239 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,1,0,0,1,0|1,0,1]=4 240 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,1,0|1,0,0]=3 241 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,1,0|0,0,1]=3 242 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,1,0,0,1,0|1,0,1]=4 243 B6R0.7 CC(N)P(=O)(O)O R425923 [0,1,0,0,1,0|2,0,0]=4 244 B6R0.7 CC(O)C(C)(C)O S937371 [0,1,0,0,1,0|1,0,1]=4 245 B6R0.7 O=C(O)C(F)(F)F S619701 [0,1,0,0,1,0|2,0,0]=4 246 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,1,0,0,0,1|2,0,0]=4 247 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,1|1,0,1]=4 248 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,1|2,0,0]=4 249 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,1|1,0,0]=3 250 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,1|1,0,0]=3 251 B8R0.9 CC(C)OCC(O)CCl S553190 [0,1,0,0,0,1|1,0,1]=4 252 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,1|1,0,1]=4 253 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,1|1,0,1]=4 254 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,1|1,0,1]=4 255 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,1|1,0,1]=4 256 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,1|1,0,1]=4 257 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,1|1,0,1]=4 258 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,1|0,0,1]=3 259 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,1|1,0,1]=4 260 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,1|1,0,0]=3 261 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,1|1,0,1]=4 262 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,1|1,0,0]=3 263 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,1|0,0,0]=2 264 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,1|1,0,0]=3 265 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,1|0,0,0]=2 266 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,1|0,0,0]=2 267 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,1|0,0,0]=2 268 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,1|0,0,0]=2 269 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,1|1,0,0]=3 270 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,1|1,0,0]=3 271 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,1,0,0,0,1|1,0,1]=4 272 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,1,0,0,0,1|1,0,0]=3 273 B8R0.29 C=C(Cl)CNC(C)(C)C PH010556 [0,1,0,0,0,1|2,0,0]=4 274 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,1,0,0,0,1|2,0,0]=4 275 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,1|0,0,0]=2 276 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,1|0,0,0]=2 277 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,1|0,0,0]=2 278 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,1,0,0,0,1|0,0,1]=3 279 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [0,1,0,0,0,1|1,0,1]=4 280 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,0,0,0,1|1,0,0]=3 281 B8R0.29 CC(C)NCC(C)(C)O S509078 [0,1,0,0,0,1|1,0,1]=4 282 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,1,0,0,0,1|2,0,0]=4 283 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [0,1,0,0,0,1|2,0,0]=4 284 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,2,0,0,0,0|1,0,1]=4 285 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,2,0,0,0,0|0,0,1]=3 286 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,2,0,0,0,0|0,0,0]=2 287 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,2,0,0,0,0|1,0,1]=4 288 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,2,0,0,0,0|0,0,0]=2 289 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,2,0,0,0,0|1,0,1]=4 290 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,2,0,0,0,0|1,0,1]=4 291 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,2,0,0,0,0|1,0,0]=3 292 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,2,0,0,0,0|0,0,0]=2 293 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,2,0,0,0,0|1,0,0]=3 294 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [0,2,0,0,0,0|2,0,0]=4 295 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,2,0,0,0,0|2,0,0]=4 296 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,2,0,0,0,0|1,0,0]=3 297 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,2,0,0,0,0|0,0,2]=4 298 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,2,0,0,0,0|1,0,1]=4 299 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,2,0,0,0,0|1,0,0]=3 300 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,2,0,0,0,0|2,0,0]=4 301 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,2,0,0,0,0|1,0,0]=3 302 B8R0.19 CCC(C)CC(O)CC S430854 [0,2,0,0,0,0|1,0,1]=4 303 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,2,0,0,0,0|2,0,0]=4 304 B8R0.19 CCC(C)NC(=O)NC S724750 [0,2,0,0,0,0|2,0,0]=4 305 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,2,0,0,0,0|1,0,1]=4 306 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,2,0,0,0,0|0,0,2]=4 307 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,2,0,0,0,0|0,0,2]=4 308 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [0,2,0,0,0,0|1,0,1]=4 309 B8R0.24 C=C(CO)CC(C)(C)C S448338 [0,2,0,0,0,0|1,0,0]=3 310 B8R0.24 C=C(CO)C[Si](C)(C)C T296767 [0,2,0,0,0,0|1,1,0]=4 311 B8R0.24 C=CC(=O)NC(C)(C)C S601497 [0,2,0,0,0,0|2,0,0]=4 312 B8R0.24 CC(C)(C)NC(=O)CI PH000979 [0,2,0,0,0,0|2,0,0]=4 313 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,2,0,0,0,0|2,0,0]=4 314 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,2,0,0,0,0|2,0,0]=4 315 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,2,0,0,0,0|2,0,0]=4 316 B8R0.34 C=CC(C)(O)CC(C)C PH007072 [0,2,0,0,0,0|1,0,1]=4 317 B8R0.34 CC(=O)NC(C)(C)C#N PH001493 [0,2,0,0,0,0|2,0,0]=4 318 B8R0.34 CC(C)CC(C)(C)CO S444049 [0,2,0,0,0,0|1,0,1]=4 319 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,2,0,0,0,0|2,0,0]=4 320 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,2,0,0,0,0|0,0,0]=2 321 B8R0.34 CCC(C)(O)CC(C)C S411906 [0,2,0,0,0,0|1,0,1]=4 322 B8R0.34 CNC(C)(C)CC(C)O PH007127 [0,2,0,0,0,0|1,0,1]=4 323 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,2,0,0,0,0|1,0,0]=3 324 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,2,0,0,0,0|0,0,1]=3 325 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,2,0,0,0,0|0,0,0]=2 326 B8R0.27 O=C(O)C(F)C(F)(F)F CDS003417 [0,2,0,0,0,0|2,0,0]=4 327 B8R0.27 O=C(O)C(O)C(Cl)(Cl)Cl PH002385 [0,2,0,0,0,0|2,0,0]=4 328 B8R0.27 O=C(O)C(O)C(F)(F)F CDS002724 [0,2,0,0,0,0|2,0,0]=4 329 B8R0.33 CC(C)(C)CS(=O)(=O)Cl CDS023332 [0,2,0,0,0,0|1,0,1]=4 330 B8R0.18 CC(=C(C#N)C(=O)O)C S112283 [0,2,0,0,0,0|0,0,2]=4 331 B8R0.18 CC(=O)/C(=N\O)/C(C)C PH009501 [0,2,0,0,0,0|1,0,1]=4 332 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,2,0,0,0,0|1,0,0]=3 333 B8R0.37 C=C(C)C(C)(O)C(C)C S303364 [0,2,0,0,0,0|2,0,0]=4 334 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,2,0,0,0,0|1,0,0]=3 335 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,1,0,0|1,0,1]=4 336 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,1,0,0|1,0,1]=4 337 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,1,0,0|1,0,1]=4 338 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|1,1,0]=4 339 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,0,2]=4 340 B6R1.2 OC1CNOC1 CBR01544 [1,0,0,1,0,0|2,0,0]=4 341 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,1,0,0|2,0,0]=4 342 B6R1.3 CNCC1CC1 CBR00064 [1,0,0,1,0,0|2,0,0]=4 343 B6R1.3 NCCC1CC1 CDS004252 [1,0,0,1,0,0|1,0,1]=4 344 B6R1.5 NC1CC(C1)O CDS022886 [1,0,0,1,0,0|1,0,1]=4 345 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|1,0,0]=3 346 B6R1.8 CC1OC1CO PH008155 [1,0,0,1,0,0|1,0,1]=4 347 B6R1.9 CC1CC1(C)C R289639 [1,0,0,1,0,0|1,0,1]=4 348 B6R1.10 O=S1(=O)CCC1 S620734 [1,0,0,1,0,0|1,0,1]=4 349 B6R1.11 CC(C)C1CC1 R289612 [1,0,0,1,0,0|1,0,1]=4 350 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,0]=3 351 B6R1.11 NC(=S)C1CC1 PH011536 [1,0,0,1,0,0|1,1,0]=4 352 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,1,0|1,0,0]=3 353 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,1,0,1|2,0,0]=4 354 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,1|2,0,0]=4 355 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,1|2,0,0]=4 356 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,1|2,0,0]=4 357 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,1|1,0,0]=3 358 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,1|1,0,0]=3 359 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,1|1,0,1]=4 360 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,1|0,0,1]=3 361 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,1|0,0,0]=2 362 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,1|0,0,0]=2 363 B8R1.51 CC1(CNC(=S)N1)C T149195 [0,0,0,1,0,1|1,1,0]=4 364 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,1|1,0,0]=3 365 B8R1.51 CC1COC(O1)(C)C T332623 [0,0,0,1,0,1|1,0,1]=4 366 B8R1.69 CC1(CCS1(=O)=O)C T176273 [0,0,0,1,0,1|1,0,1]=4 367 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,1|0,0,0]=2 368 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,1,0,0|1,0,0]=3 369 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,1,0,0|1,0,0]=3 370 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,1,0,0|2,0,0]=4 371 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,1,0,0|1,0,0]=3 372 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,1,0,0|2,0,0]=4 373 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,1,0,0|1,0,0]=3 374 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|1,0,1]=4 375 B8R1.4 CC1CC(CCN1)O CDS008819 [0,1,0,1,0,0|1,0,1]=4 376 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,1,0,0|2,0,0]=4 377 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,1,0,0|1,0,1]=4 379 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|2,0,0]=4 380 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|0,0,0]=2 381 B8R1.34 NC(=O)OC1CSC1 T163708 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,1,0,1,0,0|0,0,2]=4 383 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,1,0,1,0,0|0,0,0]=2 384 B8R1.40 CO/C(=N/C1CC1)/C T199370 [0,1,0,1,0,0|2,0,0]=4 385 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,1,0,1,0,0|2,0,0]=4 386 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,1,0,1,0,0|0,0,0]=2 387 B8R1.83 COC(=O)C1CC1C EME00059 [0,1,0,1,0,0|0,0,0]=2 388 B8R1.56 O=S(=O)(Cl)CC1CC1 CDS020474 [0,1,0,1,0,0|1,0,1]=4 389 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,1,0,1,0,0|1,0,1]=4 390 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|1,0,1]=4 391 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,1,0,0|1,0,1]=4 392 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,1,0,0|1,0,1]=4 393 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,2,0,0|1,0,1]=4 394 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,0,0,0,2|1,0,0]=3 395 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,0,0,0,0,2|2,0,0]=4 396 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,2|1,0,0]=3 397 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,0,0,0,2|2,0,0]=4 398 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,2|0,0,0]=2 399 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,2|0,0,0]=2 400 B8R0.28 CC(C)COCC(C)O CDS018532 [0,0,0,0,0,2|1,0,1]=4 401 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,2|1,0,0]=3