0 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|0,1,2]=3 2 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CCNC(=N)N PH018983 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 CCOC(=S)N PH003667 [0,0,0,0,0,0|1,2,0]=3 7 B5R0.1 CCOC(=S)[S-] R464988 [0,0,0,0,0,0|1,2,0]=3 8 B5R0.1 CCOC(=S)[S-] R533475 [0,0,0,0,0,0|1,2,0]=3 9 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 COCC(=N)N CBR01671 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.1 COCC(=O)N S371874 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 CONC(=O)N S802999 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 CSCC(=N)N OTV000870 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.1 N=C(N)CCO PH014361 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.1 NCCC(=O)N CDS000027 [0,0,0,0,0,0|3,0,0]=3 21 B5R0.1 O=C(O)/C=C/Cl R426903 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.1 O=C(O)/C=C\I PH010791 [0,0,0,0,0,0|3,0,1]=4 23 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,0,0,0,0,0|4,0,0]=4 24 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,0,0,0,0,0|3,0,1]=4 25 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,0]=3 32 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|0,0,0]=1 34 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.2 CS[PbH2]SC S549991 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|3,0,0]=4 41 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|1,0,1]=3 45 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|1,1,0]=3 47 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|0,1,0]=2 53 B6R0.1 CCOC(=O)N[O-] S859273 [0,1,0,0,0,0|1,1,0]=3 54 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,1,0,0,0,0|1,2,0]=4 55 B6R0.1 CCSC(=N)NN R163066 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|0,0,0]=1 57 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 COC(=O)/C=C\I SYX00331 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 [Li]OC(=O)CCC S813958 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|2,0,0]=3 62 B6R0.2 CC(=CC(C)C)C R289302 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.2 CC(=CN(C)C)C S365297 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|1,0,0]=2 66 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|0,0,1]=2 67 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|1,2,0]=4 70 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|2,0,0]=3 82 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|3,0,0]=4 83 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|3,0,0]=4 84 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.4 C=C(Br)CCCO T297658 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.4 C=CCNC(=O)C EME00415 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.4 C=CCSC(=N)N PH012122 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|1,0,0]=2 89 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|0,1,0]=2 90 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|1,1,1]=4 91 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.4 CCC#CC(=O)C CDS000006 [0,1,0,0,0,0|1,0,0]=2 93 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.4 CCCCC(=N)N PH017352 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.4 CCCCC(=S)N PH000512 [0,1,0,0,0,0|2,1,0]=4 96 B6R0.4 CCCNC(=N)N L254797 [0,1,0,0,0,0|3,0,0]=4 97 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|0,0,0]=1 98 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|1,0,1]=3 99 B6R0.4 CCNCC(=O)N S877379 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.4 CCNCC(=O)N S986194 [0,1,0,0,0,0|2,0,0]=3 101 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|0,0,0]=1 102 B6R0.4 CNCCC(=O)O CDS013939 [0,1,0,0,0,0|2,0,0]=3 103 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,1,0,0,0,0|3,0,0]=4 104 B6R0.4 COCCC(=N)N CBR01198 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.4 CSCCC(=O)Cl CDS000414 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.4 N#CCCC(=O)O CDS009069 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.4 NC(=O)CCCCl OTV000845 [0,1,0,0,0,0|2,0,0]=3 109 B6R0.4 NC(=O)NCCCl CDS000493 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.4 NCCNC(=S)S S357634 [0,1,0,0,0,0|2,1,0]=4 111 B6R0.4 O=C(O)CCCS CDS004545 [0,1,0,0,0,0|2,0,0]=3 112 B6R0.5 CCCS(=O)(=O)[S-] S47857 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.5 CCNS(=O)(=O)Cl CDS007313 [0,1,0,0,0,0|3,0,0]=4 115 B6R0.5 CCNS(=O)(=O)[O-] R464244 [0,1,0,0,0,0|3,0,0]=4 116 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,1,0,0,0,0|3,0,0]=4 117 B6R1.2 CC1=NC=CS1 CDS000301 [0,0,0,1,0,0|1,0,2]=4 118 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|1,0,1]=3 119 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|0,1,1]=3 120 B6R1.2 Cl[Sb]1SCCS1 S741698 [0,0,0,1,0,0|2,1,0]=4 121 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|1,0,2]=4 122 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,1,0,0|1,0,0]=2 123 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|0,1,2]=4 124 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,1,0,0|2,1,0]=4 125 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|2,0,1]=4 128 B6R1.10 O=S1(=O)CCC1 S620734 [0,0,0,1,0,0|3,0,0]=4 129 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|2,0,1]=4 131 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|2,0,1]=4 132 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|2,0,0]=3 133 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|2,1,0]=4 134 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 135 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,1]=3 136 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 137 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 138 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,1,0]=4 139 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,1,0]=3 140 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,1,0]=3 141 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 142 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 143 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,1,0]=4 144 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.3 C/C(=N\O)/CS R262161 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,0]=2 147 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|0,0,2]=4 150 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,0,2]=4 151 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|2,0,0]=4 153 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|2,0,0]=4 154 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|2,0,0]=4 156 B5R0.3 CSC(=S)NN PH008635 [1,1,0,0,0,0|1,1,0]=4 157 B5R0.4 CCS(=O)(=O)[S-] S47822 [1,1,0,0,0,0|2,0,0]=4 158 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,1]=3 159 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|1,0,1]=4 160 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|0,0,0]=2 164 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,1,0]=4 165 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|2,0,0]=4 166 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|1,1,0]=4 167 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,0]=3 168 B5R0.2 C#CCSCC R436380 [1,1,0,0,0,0|0,0,2]=4 169 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|1,0,1]=4 170 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|1,0,1]=4 171 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|0,0,1]=3 172 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|0,0,1]=3 173 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|1,0,1]=4 174 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|1,0,1]=4 176 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|0,1,1]=4 177 B5R0.2 CCNNCC S814563 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|0,1,1]=4 179 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|0,0,1]=3 180 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|2,0,0]=4 181 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|2,0,0]=4 183 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|2,0,0]=4 184 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|0,1,0]=3 185 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|1,0,1]=4 187 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|0,1,0]=3 188 B7R0.2 CC(C)OC(=O)NF PH009513 [0,2,0,0,0,0|1,1,0]=4 189 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|0,1,0]=3 190 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|2,0,0]=4 193 B7R0.2 CNC(=O)NC(=O)C S411868 [0,2,0,0,0,0|1,0,1]=4 194 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|2,0,0]=4 195 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,2,0,0,0,0|1,0,1]=4 197 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|1,0,0]=3 198 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|1,0,0]=3 199 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.3 C(=O)C(=C)CCCC R425885 [0,2,0,0,0,0|1,0,1]=4 204 B7R0.3 C=C(CC)CCCC CDS000215 [0,2,0,0,0,0|2,0,0]=4 205 B7R0.3 C=CCOC(=O)CBr PH008698 [0,2,0,0,0,0|0,1,1]=4 206 B7R0.3 CCC#CC(=O)OC T242845 [0,2,0,0,0,0|1,0,0]=3 207 B7R0.3 CCCNC(=O)CCl OTV000047 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.3 CCCNC(=S)NC S512176 [0,2,0,0,0,0|1,1,0]=4 209 B7R0.3 CCCOC(=O)CBr PH011324 [0,2,0,0,0,0|0,1,0]=3 210 B7R0.3 CCCOC(=O)CCl S431443 [0,2,0,0,0,0|0,1,0]=3 211 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|0,1,0]=3 212 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|1,0,1]=4 213 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|0,1,0]=3 214 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|0,0,2]=4 215 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|0,0,2]=4 216 B7R0.3 CCSCS(=O)CC S697834 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.3 CNC(=O)OCCCl L163082 [0,2,0,0,0,0|0,1,0]=3 218 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|0,1,0]=3 219 B7R0.3 CNCCC(=O)NC CBR01261 [0,2,0,0,0,0|1,0,0]=3 220 B7R0.3 COC(=O)CCC#N S369640 [0,2,0,0,0,0|1,0,1]=4 221 B7R0.3 COCCC(=O)NN CDS018970 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.3 NNC(=O)CCCO CDS001562 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.3 NNC(=O)OCCO S749680 [0,2,0,0,0,0|1,1,0]=4 224 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|2,0,0]=4 229 B7R0.5 CCCC(=C(C)C)C R289469 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|1,0,1]=4 231 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,2,0,0,0,0|0,1,0]=3 232 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|0,1,0]=3 233 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|0,1,0]=3 234 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|0,1,0]=3 235 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|0,1,1]=4 236 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|0,0,1]=3 237 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.5 CSCC(=O)N(C)C PH007257 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.5 NCCC(N)C(=O)O PH018181 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.7 CCCS(=O)CCC S440973 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.7 CCNC(=O)CC#N OTV000131 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|0,1,0]=3 249 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|0,1,0]=3 250 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|0,1,0]=3 251 B7R0.7 CCOC(=O)NNC PH007943 [0,2,0,0,0,0|0,1,0]=3 252 B7R0.7 CCOC(=O)NOC PH005154 [0,2,0,0,0,0|0,1,0]=3 253 B7R0.7 CCSC(=O)SCC S189634 [0,2,0,0,0,0|0,0,0]=2 254 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,2,0,0,0,0|2,0,0]=4 263 B7R0.9 CC(C)SC(C)(C)C S570680 [0,2,0,0,0,0|1,0,1]=4 264 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,2,0,0,0,0|1,0,1]=4 265 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,2,0,0,0,0|1,0,1]=4 266 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|1,0,0]=3 272 B7R0.15 C=C(C)C(CC)CC R289272 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|1,0,0]=3 276 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.15 CCC(NN)C(=O)O PH009006 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.15 CCC(NO)C(=O)O S283789 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.4 C#CCOCC(=O)C S38874 [0,2,0,0,0,0|0,1,1]=4 281 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.4 C=CCCOC(=O)C S510343 [0,2,0,0,0,0|0,1,0]=3 283 B7R0.4 CC(=O)NCCCO OTV000276 [0,2,0,0,0,0|1,0,0]=3 284 B7R0.4 CC(=O)OCCCS S786683 [0,2,0,0,0,0|0,1,0]=3 285 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,2,0,0,0,0|1,0,0]=3 287 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.4 CCCCNC(=O)C CDS013581 [0,2,0,0,0,0|1,0,0]=3 289 B7R0.4 CCCCSC(=N)N S500534 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.4 CCCCSC(=N)N S557153 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|1,0,1]=4 292 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|1,0,1]=4 293 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,2,0,0,0,0|1,1,0]=4 294 B7R0.4 CCOCCC(=O)O S448745 [0,2,0,0,0,0|1,1,0]=4 295 B7R0.4 CNCCCC(=O)O PH006886 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.4 COCCCC(=O)O CDS021485 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.4 CSCCCC(=O)O OTV000795 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.4 CSCCOC(=O)C S375721 [0,2,0,0,0,0|0,1,0]=3 299 B7R0.4 N#CCCCC(=O)O CDS007802 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.4 N#CCCSC(=N)N PH012547 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.4 N#CCSCC(=O)O EME00129 [0,2,0,0,0,0|1,0,1]=4 302 B7R0.4 NC(=O)CCCCO S441481 [0,2,0,0,0,0|2,0,0]=4 303 B7R0.4 NC(=O)COCCO S449792 [0,2,0,0,0,0|1,1,0]=4 304 B7R0.4 NCCNCC(=O)O CDS000144 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.4 NCCOCC(=O)O T160229 [0,2,0,0,0,0|1,1,0]=4 306 B7R0.6 C=C(C)COC(=O)N S352055 [0,2,0,0,0,0|1,1,0]=4 307 B7R0.6 C=C(C)CSC(=N)N PH012545 [0,2,0,0,0,0|2,0,0]=4 308 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,2,0,0,0,0|0,0,1]=3 309 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,2,0,0,0,0|0,0,0]=2 310 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|2,0,0]=4 311 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|2,0,0]=4 312 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|1,1,0]=4 313 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|1,0,1]=4 314 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|1,0,0]=3 315 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|2,0,0]=4 316 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|2,0,0]=4 317 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,2,0,0,0,0|2,0,0]=4 318 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|2,0,0]=4 319 B7R0.8 CC(C)(C)SCCO R395358 [0,2,0,0,0,0|1,0,1]=4 320 B7R0.8 CNCCS(=O)(=O)C CDS005459 [0,2,0,0,0,0|2,0,0]=4 321 B7R0.8 CS(=O)(=O)CCCN T160539 [0,2,0,0,0,0|2,0,0]=4 322 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|1,0,0]=3 323 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,1]=4 324 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|2,0,0]=4 325 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|2,0,0]=4 326 B7R1.1 CC=C1CCCC1 S431559 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.1 COC1=NCCC1 PH000359 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.1 N1CCN=C1NC S897086 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|0,1,1]=4 330 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|0,1,0]=3 331 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|0,1,0]=3 332 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|1,1,0]=4 334 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|0,1,0]=3 335 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|1,0,1]=4 337 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|0,1,0]=3 338 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|0,1,0]=3 339 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|2,0,0]=4 340 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.3 CC1=NCCCN1 PH016717 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.3 CC1=NCCCS1 PH000571 [0,1,0,1,0,0|1,0,0]=3 343 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|1,0,1]=4 344 B7R1.3 IC1=CCCCC1 PH008510 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|0,1,0]=3 348 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.3 O=C1NCCCN1 S436712 [0,1,0,1,0,0|1,0,0]=3 350 B7R1.3 O=C1NCCCO1 CBR00063 [0,1,0,1,0,0|0,1,0]=3 351 B7R1.3 O=C1OCCCO1 S939668 [0,1,0,1,0,0|0,1,0]=3 352 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,1,0,0|1,0,0]=3 353 B7R1.3 O=S1CCNCC1 CDS019871 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|0,0,2]=4 355 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,1]=4 357 B7R1.4 CN1CCN=C1N S897663 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|0,1,0]=3 360 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|0,0,0]=2 361 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|1,1,0]=4 362 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|1,0,0]=3 363 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,0]=3 364 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,0]=3 366 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,0]=3 367 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|1,0,0]=3 368 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|1,0,0]=3 369 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|1,0,0]=3 370 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|2,0,0]=4 371 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|1,0,0]=3 372 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|2,0,0]=4 373 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|2,0,0]=4 376 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|2,0,0]=4 377 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.14 CC1(NCCS1)C CDS000182 [0,1,0,1,0,0|1,0,1]=4