0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|1,1,2]=4 1 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(O)CNN CBR01627 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CCNC(=N)N PH018983 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 CCOC(=S)N PH003667 [0,0,0,0,0,0|3,1,0]=4 9 B5R0.1 CCOC(=S)[S-] R464988 [0,0,0,0,0,0|2,2,0]=4 10 B5R0.1 CCOC(=S)[S-] R533475 [0,0,0,0,0,0|2,2,0]=4 11 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|3,1,0]=4 13 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 COCC(=N)N CBR01671 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.1 COCC(=O)N S371874 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.1 CONC(=O)N S802999 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.1 CSCC(=N)N OTV000870 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.1 N=C(N)CCO PH014361 [0,0,0,0,0,0|2,1,0]=3 19 B5R0.1 NCCC(=O)N CDS000027 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.1 O=C(O)/C=C/Cl R426903 [0,0,0,0,0,0|1,0,2]=3 21 B5R0.1 O=C(O)/C=C\I PH010791 [0,0,0,0,0,0|1,0,2]=3 22 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,0,0,0,0,0|2,0,0]=2 23 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,0,0,0,0,0|1,0,3]=4 24 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|0,1,2]=4 25 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|0,0,1]=2 30 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,0]=3 31 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|0,0,0]=1 34 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|0,1,1]=3 35 B4R0.1 O=S(O)O[TlH2] S826111 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|1,1,1]=4 43 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,0,1]=3 46 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|1,1,0]=3 47 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|3,0,0]=4 50 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.1 CCOC(=O)N[O-] S859273 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.1 COC(=O)/C=C\I SYX00331 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,1,0,0,0,0|1,1,0]=3 61 B6R0.1 [Li]OC(=O)CCC S813958 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|1,0,1]=3 67 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|1,0,0]=2 68 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.2 NC(=O)CC(=O)O S937436 [0,1,0,0,0,0|0,1,1]=3 70 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|1,0,0]=2 74 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|0,0,0]=1 75 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|1,1,1]=4 76 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,1]=3 81 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|3,0,0]=4 82 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.4 C=C(Br)CCCO T297658 [0,1,0,0,0,0|2,1,0]=4 87 B6R0.4 C=CCNC(=O)C EME00415 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|1,0,0]=2 90 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.4 CCC#CC(=O)C CDS000006 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.4 CCCCC(=N)N PH017352 [0,1,0,0,0,0|3,0,0]=4 94 B6R0.4 CCCCC(=S)N PH000512 [0,1,0,0,0,0|2,1,0]=4 95 B6R0.4 CCCNC(=N)N L254797 [0,1,0,0,0,0|3,0,0]=4 96 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.4 CCNCC(=O)N S877379 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.4 CCNCC(=O)N S986194 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.4 CNCCC(=O)O CDS013939 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,1,0,0,0,0|1,1,1]=4 102 B6R0.4 COCCC(=N)N CBR01198 [0,1,0,0,0,0|2,1,0]=4 103 B6R0.4 CSCCC(=O)Cl CDS000414 [0,1,0,0,0,0|1,0,0]=2 104 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.4 N#CCCC(=O)O CDS009069 [0,1,0,0,0,0|1,0,0]=2 106 B6R0.4 NC(=O)CCCCl OTV000845 [0,1,0,0,0,0|2,0,0]=3 107 B6R0.4 NC(=O)NCCCl CDS000493 [0,1,0,0,0,0|2,0,0]=3 108 B6R0.4 NCCNC(=S)S S357634 [0,1,0,0,0,0|1,2,0]=4 109 B6R0.4 O=C(O)CCCS CDS004545 [0,1,0,0,0,0|0,0,0]=1 110 B6R0.5 C=CCS(=O)(=O)O PH008546 [0,1,0,0,0,0|2,0,1]=4 111 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|2,0,1]=4 112 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.5 CCCS(=O)(=O)[S-] S47857 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.5 O=S(=O)(Cl)CCBr PH016099 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.5 O=S(=O)([O-])CCO CDS003508 [0,1,0,0,0,0|1,1,1]=4 117 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|2,0,1]=4 118 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,1,0,0|2,1,0]=4 119 B6R1.2 OC1=NSC=C1 CDS008627 [0,0,0,1,0,0|1,0,2]=4 120 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|1,0,2]=4 121 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,1,0,0|3,0,0]=4 123 B6R1.5 NC1CC(C1)O CDS022886 [0,0,0,1,0,0|2,0,1]=4 124 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|2,0,0]=3 125 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|1,1,1]=4 126 B6R1.10 O=S1(=O)CCC1 S620734 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|2,0,0]=3 128 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|2,1,0]=4 129 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 130 B3R0.1 CCCC S124796 [2,0,0,0,0,0|1,0,1]=4 131 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|2,0,0]=4 132 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 133 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 134 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|0,1,1]=4 135 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,0]=3 136 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,0]=2 137 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,0]=2 138 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,0,1]=4 139 B5R0.3 C/C(=N\O)/CS R262161 [1,1,0,0,0,0|1,0,0]=3 140 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,0]=2 141 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.4 CCS(=O)(=O)[S-] S47822 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|0,0,2]=4 149 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|0,0,2]=4 150 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|0,0,2]=4 151 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|2,0,0]=4 152 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,0]=3 153 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|2,0,0]=4 154 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|1,1,0]=4 155 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|0,0,1]=3 156 B5R0.5 O=C(O)C(=O)O S647829 [1,1,0,0,0,0|0,1,1]=4 157 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|1,0,0]=3 158 B5R0.2 C=C=CCCI T230871 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|2,0,0]=4 161 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|1,1,0]=4 162 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|2,0,0]=4 166 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|1,0,1]=4 167 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|0,1,1]=4 168 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|2,0,0]=4 170 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,0]=3 173 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|0,1,1]=4 175 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|2,0,0]=4 177 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|1,1,0]=4 178 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|0,1,0]=3 179 B7R0.3 C(=O)C(=C)CCCC R425885 [0,2,0,0,0,0|2,0,0]=4 180 B7R0.3 CCC#CC(=O)OC T242845 [0,2,0,0,0,0|1,0,1]=4 181 B7R0.3 CCCNC(=O)CCl OTV000047 [0,2,0,0,0,0|2,0,0]=4 182 B7R0.3 CCCOC(=O)CBr PH011324 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.3 CCCOC(=O)CCl S431443 [0,2,0,0,0,0|2,0,0]=4 184 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|2,0,0]=4 185 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.3 CNC(=O)OCCCl L163082 [0,2,0,0,0,0|2,0,0]=4 187 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|1,1,0]=4 188 B7R0.3 CNCCC(=O)NC CBR01261 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.3 COC(=O)CCC#N S369640 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.3 COCCC(=O)NN CDS018970 [0,2,0,0,0,0|1,1,0]=4 191 B7R0.3 NNC(=O)CCCO CDS001562 [0,2,0,0,0,0|1,1,0]=4 192 B7R0.3 NNC(=O)OCCO S749680 [0,2,0,0,0,0|1,1,0]=4 193 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|0,1,1]=4 195 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,1,0]=4 196 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|2,0,0]=4 197 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,1,0]=4 198 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|0,1,1]=4 199 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|2,0,0]=4 200 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|1,0,0]=3 201 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|1,0,0]=3 204 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|0,0,0]=2 205 B7R0.5 NCCC(N)C(=O)O PH018181 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|1,0,0]=3 207 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|2,0,0]=4 208 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.7 CCOC(=O)NOC PH005154 [0,2,0,0,0,0|2,0,0]=4 210 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|0,0,0]=2 215 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,1,0]=3 216 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,2,0,0,0,0|1,1,0]=4 220 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,2,0,0,0,0|1,1,0]=4 221 B7R0.9 O=C(Cl)CC(F)(F)F CDS010609 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,2,0,0,0,0|1,1,0]=4 223 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|0,1,0]=3 225 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|1,1,0]=4 226 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,2,0,0,0,0|0,1,1]=4 227 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|2,0,0]=4 229 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [0,2,0,0,0,0|1,0,1]=4 231 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.14 CCC(N)P(=O)(O)O R426547 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 238 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.15 CCC(NN)C(=O)O PH009006 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.15 CCC(NO)C(=O)O S283789 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.4 C#CCOCC(=O)C S38874 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.4 C=CCCOC(=O)C S510343 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.4 C=CCOCC(=O)O CDS023318 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.4 CC(=O)NCCCO OTV000276 [0,2,0,0,0,0|1,1,0]=4 247 B7R0.4 CC(=O)OCCCS S786683 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,2,0,0,0,0|2,0,0]=4 250 B7R0.4 CCCCNC(=O)C CDS013581 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,2,0,0,0,0|1,0,1]=4 252 B7R0.4 CCOCCC(=O)O S448745 [0,2,0,0,0,0|0,1,0]=3 253 B7R0.4 CNCCCC(=O)O PH006886 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.4 COCCCC(=O)O CDS021485 [0,2,0,0,0,0|0,1,0]=3 255 B7R0.4 CSCCCC(=O)O OTV000795 [0,2,0,0,0,0|0,0,0]=2 256 B7R0.4 CSCCOC(=O)C S375721 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.4 N#CCCCC(=O)O CDS007802 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.4 N#CCSCC(=O)O EME00129 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.4 N#CS/C=C\C(=O)O PH008397 [0,2,0,0,0,0|0,0,2]=4 260 B7R0.4 NC(=O)CCCCO S441481 [0,2,0,0,0,0|1,1,0]=4 261 B7R0.4 NC(=O)COCCO S449792 [0,2,0,0,0,0|1,1,0]=4 262 B7R0.4 NCCNCC(=O)O CDS000144 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.4 NCCOCC(=O)O T160229 [0,2,0,0,0,0|1,0,0]=3 264 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|1,0,1]=4 266 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|1,0,0]=3 269 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|1,0,0]=3 270 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|1,0,0]=3 271 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|0,0,1]=3 272 B7R0.6 NC(=O)NCC(=O)O L100056 [0,2,0,0,0,0|0,1,1]=4 273 B7R0.6 NC(=S)NCC(=O)O S521191 [0,2,0,0,0,0|0,0,2]=4 274 B7R0.6 O=C(O)CCC(=O)O S427594 [0,2,0,0,0,0|0,1,0]=3 275 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|1,0,0]=3 276 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|2,0,0]=4 277 B7R1.1 COC1=NCCC1 PH000359 [0,1,0,1,0,0|2,0,0]=4 278 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|1,0,1]=4 279 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|1,0,0]=3 280 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|2,0,0]=4 281 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|2,0,0]=4 282 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|1,0,0]=3 283 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|2,0,0]=4 284 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|2,0,0]=4 285 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|0,1,0]=3 286 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|0,1,0]=3 287 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,1,0,0|2,0,0]=4 288 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|1,1,0]=4 289 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|1,0,0]=3 290 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,1,0,0|1,0,0]=3 291 B7R1.3 O=C1NCCCN1 S436712 [0,1,0,1,0,0|2,0,0]=4 292 B7R1.3 O=C1NCCCO1 CBR00063 [0,1,0,1,0,0|1,0,0]=3 293 B7R1.3 O=C1OCCCO1 S939668 [0,1,0,1,0,0|1,0,0]=3 294 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,1,0,0|2,0,0]=4 295 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|1,0,1]=4 296 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,1]=4 298 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|2,0,0]=4 299 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|2,0,0]=4 302 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|2,0,0]=4 303 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|2,0,0]=4 304 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|2,0,0]=4 307 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|2,0,0]=4 308 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|2,0,0]=4 309 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|1,0,0]=3