0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.1 CC(Br)CC#N CDS003547 [0,0,0,0,0,0|2,0,2]=4 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|2,0,2]=4 8 B5R0.1 CCNC(=N)N PH018983 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.1 CCOC(=S)N PH003667 [0,0,0,0,0,0|2,1,0]=3 10 B5R0.1 CCOC(=S)[S-] R464988 [0,0,0,0,0,0|2,1,0]=3 11 B5R0.1 CCOC(=S)[S-] R533475 [0,0,0,0,0,0|2,1,0]=3 12 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|1,0,0]=1 15 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.1 COCC(=N)N CBR01671 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.1 COCC(=O)N S371874 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|2,0,1]=3 19 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|2,0,1]=3 20 B5R0.1 CONC(=O)N S802999 [0,0,0,0,0,0|3,0,0]=3 21 B5R0.1 CSCC(=N)N OTV000870 [0,0,0,0,0,0|3,0,0]=3 22 B5R0.1 N=C(N)CCO PH014361 [0,0,0,0,0,0|3,0,0]=3 23 B5R0.1 NCCC(=O)N CDS000027 [0,0,0,0,0,0|2,0,0]=2 24 B5R0.1 O=C(O)/C=C/Cl R426903 [0,0,0,0,0,0|2,0,2]=4 25 B5R0.1 O=C(O)/C=C\I PH010791 [0,0,0,0,0,0|2,0,2]=4 26 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,0,0,0,0,0|3,0,0]=3 27 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,0,0,0,0,0|2,0,2]=4 28 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,0]=3 35 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|1,0,0]=2 37 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.2 CNCC#N CDS000167 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CNCC#N S570885 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CS[PbH2]SC S549991 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,2]=4 51 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,1,1]=4 52 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|0,0,2]=3 57 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|1,0,0]=2 58 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|1,0,0]=2 66 B6R0.1 CCOC(=O)N[O-] S859273 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,1,0,0,0,0|2,1,0]=4 68 B6R0.1 CCSC(=N)NN R163066 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|1,0,0]=2 70 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|1,0,0]=2 74 B6R0.1 COC(=O)/C=C\I SYX00331 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.1 [Li]OC(=O)CCC S813958 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|1,0,0]=2 81 B6R0.2 CC(=CC(C)C)C R289302 [0,1,0,0,0,0|1,0,1]=3 82 B6R0.2 CC(=CN(C)C)C S365297 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|0,0,1]=2 84 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|1,0,1]=3 86 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|1,0,0]=2 88 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|2,1,0]=4 89 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|1,0,0]=2 90 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|2,0,0]=3 91 B6R0.2 NC(=O)CC(=O)O S937436 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|1,0,2]=4 94 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|1,0,2]=4 95 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|1,0,0]=2 100 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|2,0,0]=3 101 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|1,0,0]=2 102 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,0]=2 103 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,0]=2 104 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|2,0,1]=4 106 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|2,0,0]=3 107 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,1,0,0,0,0|2,0,1]=4 109 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.4 C=C(Br)CCCO T297658 [0,1,0,0,0,0|1,0,1]=3 111 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|1,0,2]=4 112 B6R0.4 C=CCNC(=O)C EME00415 [0,1,0,0,0,0|0,0,2]=3 113 B6R0.4 C=COCC(=C)C T284386 [0,1,0,0,0,0|1,0,2]=4 114 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|1,0,0]=2 115 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|1,0,0]=2 116 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|2,0,1]=4 117 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,1,0,0,0,0|1,0,1]=3 118 B6R0.4 CCC#CC(=O)C CDS000006 [0,1,0,0,0,0|0,0,1]=2 119 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|1,0,0]=2 120 B6R0.4 CCCCC(=N)N PH017352 [0,1,0,0,0,0|2,0,0]=3 121 B6R0.4 CCCCC(=S)N PH000512 [0,1,0,0,0,0|1,1,0]=3 122 B6R0.4 CCCNC(=N)N L254797 [0,1,0,0,0,0|2,0,0]=3 123 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|0,0,0]=1 124 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|1,0,1]=3 125 B6R0.4 CCNCC(=O)N S877379 [0,1,0,0,0,0|1,0,0]=2 126 B6R0.4 CCNCC(=O)N S986194 [0,1,0,0,0,0|1,0,0]=2 127 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|0,0,0]=1 128 B6R0.4 CNCCC(=O)O CDS013939 [0,1,0,0,0,0|1,0,0]=2 129 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,1,0,0,0,0|2,0,1]=4 130 B6R0.4 COCCC(=N)N CBR01198 [0,1,0,0,0,0|2,0,0]=3 131 B6R0.4 CSCCC(=O)Cl CDS000414 [0,1,0,0,0,0|1,0,0]=2 132 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|1,0,1]=3 133 B6R0.4 N#CCCC(=O)O CDS009069 [0,1,0,0,0,0|1,0,1]=3 134 B6R0.4 NC(=O)CCCCl OTV000845 [0,1,0,0,0,0|1,0,0]=2 135 B6R0.4 NC(=O)NCCCl CDS000493 [0,1,0,0,0,0|2,0,0]=3 136 B6R0.4 NCCNC(=S)S S357634 [0,1,0,0,0,0|2,1,0]=4 137 B6R0.4 O=C(O)CCCS CDS004545 [0,1,0,0,0,0|1,0,0]=2 138 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,1,0,0,0,0|1,0,2]=4 139 B6R0.5 CC(C)(C)CCCl S416630 [0,1,0,0,0,0|2,0,1]=4 140 B6R0.5 CC(C)(Cl)CCCl S434116 [0,1,0,0,0,0|2,0,1]=4 141 B6R0.5 CC(C)(F)CCO PH018175 [0,1,0,0,0,0|2,0,1]=4 142 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|1,0,2]=4 143 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|1,0,2]=4 144 B6R0.5 CCCS(=O)(=O)[S-] S47857 [0,1,0,0,0,0|2,0,0]=3 145 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|2,0,1]=4 146 B6R0.5 CCNS(=O)(=O)Cl CDS007313 [0,1,0,0,0,0|3,0,0]=4 147 B6R0.5 CCNS(=O)(=O)[O-] R464244 [0,1,0,0,0,0|3,0,0]=4 148 B6R0.5 CNCC(C)(C)C CBR00855 [0,1,0,0,0,0|2,0,1]=4 149 B6R0.5 CNCC(C)(C)C CDS011416 [0,1,0,0,0,0|2,0,1]=4 150 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|2,0,1]=4 151 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,1,0,0,0,0|2,0,0]=3 152 B6R0.5 O=S(=O)(Cl)CCBr PH016099 [0,1,0,0,0,0|3,0,0]=4 153 B6R0.5 O=S(=O)([O-])CCO CDS003508 [0,1,0,0,0,0|3,0,0]=4 154 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|2,0,1]=4 155 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|1,1,1]=4 156 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|1,1,1]=4 157 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|0,0,2]=3 160 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,1,0,0|2,0,0]=3 161 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|1,0,2]=4 162 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|1,0,2]=4 163 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,1,0,0|3,0,0]=4 164 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|2,0,1]=4 165 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|2,0,1]=4 166 B6R1.5 CN1CC(C1)N CDS007511 [0,0,0,1,0,0|2,0,1]=4 167 B6R1.5 NC1CC(C1)O CDS022886 [0,0,0,1,0,0|1,0,2]=4 168 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|1,0,0]=2 169 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|1,0,2]=4 170 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|1,0,1]=3 171 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|1,0,1]=3 172 B6R1.10 O=S1(=O)CCC1 S620734 [0,0,0,1,0,0|2,0,0]=3 173 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|1,0,1]=3 174 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|1,0,1]=3 175 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|1,0,1]=3 176 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,1,0,0|1,0,0]=2 177 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,1,0,0|1,1,0]=3 178 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 179 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,0]=2 180 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 181 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 182 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 183 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|1,0,1]=4 184 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|2,0,0]=4 185 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|1,0,0]=3 186 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|1,0,0]=3 187 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 188 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 189 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|2,0,0]=4 190 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|2,0,0]=4 191 B5R0.3 C/C(=N\O)/CS R262161 [1,1,0,0,0,0|1,0,1]=4 192 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,0]=2 193 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 194 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,1]=4 195 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|0,0,2]=4 196 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,0,2]=4 197 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,0,1]=4 198 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|2,0,0]=4 199 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|2,0,0]=4 200 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,0]=3 201 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|2,0,0]=4 202 B5R0.4 CCS(=O)(=O)[S-] S47822 [1,1,0,0,0,0|2,0,0]=4 203 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,1]=3 204 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|1,0,1]=4 205 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|1,0,1]=4 206 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,0]=3 208 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|0,0,0]=2 209 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,1,0]=4 210 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|2,0,0]=4 211 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|1,1,0]=4 212 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,0]=3 213 B5R0.2 C#CCSCC R436380 [1,1,0,0,0,0|0,0,2]=4 214 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|0,0,1]=3 215 B5R0.2 C=C=CCCI T230871 [1,1,0,0,0,0|1,0,1]=4 216 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|0,0,1]=3 217 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|0,0,1]=3 218 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|1,0,1]=4 219 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|0,0,1]=3 220 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|0,0,1]=3 221 B5R0.2 CCCC[Hg]Cl S829617 [1,1,0,0,0,0|1,0,1]=4 222 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|0,0,1]=3 223 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|0,0,1]=3 224 B5R0.2 CCNNCC S814563 [1,1,0,0,0,0|1,0,1]=4 225 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|1,0,1]=4 226 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|0,0,2]=4 227 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|1,0,0]=3 228 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|1,0,0]=3 229 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|1,0,1]=4 230 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|1,0,1]=4 231 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,2,0,0,0,0|1,0,1]=4 233 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|1,0,0]=3 234 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|0,0,1]=3 236 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.2 CC(C)OC(=O)NF PH009513 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.2 CC(CCl)CN(C)C R276561 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.2 CC(CN)CN(C)C CBR00154 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|0,0,2]=4 245 B7R0.2 CCC(O)CC(C)O PH001987 [0,2,0,0,0,0|0,0,2]=4 246 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.2 CN(C)CC(O)CN CBR02389 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.2 CNC(=O)NC(=O)C S411868 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,2,0,0,0,0|0,0,2]=4 253 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,2,0,0,0,0|0,0,2]=4 254 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|0,0,0]=2 256 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,2,0,0,0,0|1,0,1]=4 258 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|1,0,0]=3 260 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|1,0,1]=4 262 B7R0.3 C(=O)C(=C)CCCC R425885 [0,2,0,0,0,0|0,0,1]=3 263 B7R0.3 C=C(CC)CCCC CDS000215 [0,2,0,0,0,0|1,0,0]=3 264 B7R0.3 C=CCOC(=O)CBr PH008698 [0,2,0,0,0,0|0,0,2]=4 265 B7R0.3 CCC#CC(=O)OC T242845 [0,2,0,0,0,0|0,0,1]=3 266 B7R0.3 CCCCC(N)CC CDS021471 [0,2,0,0,0,0|1,0,1]=4 267 B7R0.3 CCCNC(=O)CCl OTV000047 [0,2,0,0,0,0|0,0,0]=2 268 B7R0.3 CCCNC(=S)NC S512176 [0,2,0,0,0,0|0,1,0]=3 269 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|0,0,2]=4 270 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|0,0,2]=4 271 B7R0.3 CCCOC(=O)CBr PH011324 [0,2,0,0,0,0|0,0,0]=2 272 B7R0.3 CCCOC(=O)CCl S431443 [0,2,0,0,0,0|0,0,0]=2 273 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|0,0,0]=2 274 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|1,0,1]=4 275 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|0,0,0]=2 276 B7R0.3 CCOCC(O)CCl S379220 [0,2,0,0,0,0|0,0,2]=4 277 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|0,0,2]=4 278 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|0,0,2]=4 279 B7R0.3 CCSCS(=O)CC S697834 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.3 CNC(=O)OCCCl L163082 [0,2,0,0,0,0|1,0,0]=3 281 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|1,0,0]=3 282 B7R0.3 CNCCC(=O)NC CBR01261 [0,2,0,0,0,0|0,0,0]=2 283 B7R0.3 COC(=O)CCC#N S369640 [0,2,0,0,0,0|0,0,1]=3 284 B7R0.3 COCCC(=O)NN CDS018970 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.3 NCC(Cl)CCCCl PH010492 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.3 NNC(=O)CCCO CDS001562 [0,2,0,0,0,0|1,0,0]=3 287 B7R0.3 NNC(=O)OCCO S749680 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,2,0,0,0,0|1,0,1]=4 289 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.5 C=CCC(O)C(=C)C S881163 [0,2,0,0,0,0|1,0,1]=4 291 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|0,0,0]=2 292 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|1,0,0]=3 293 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,0,0]=3 294 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|1,0,1]=4 295 B7R0.5 CC(CCN)N(C)C CBR00152 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|1,0,1]=4 298 B7R0.5 CCCC(=C(C)C)C R289469 [0,2,0,0,0,0|1,0,0]=3 299 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|0,0,2]=4 300 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|1,0,0]=3 301 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,2,0,0,0,0|1,0,0]=3 302 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,0]=3 303 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|1,0,0]=3 304 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|1,0,0]=3 305 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|1,0,0]=3 306 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|1,0,0]=3 307 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|1,0,0]=3 308 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|1,0,0]=3 309 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|1,0,0]=3 310 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|1,0,1]=4 311 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|1,0,0]=3 312 B7R0.5 CSCC(=O)N(C)C PH007257 [0,2,0,0,0,0|1,0,0]=3 313 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.5 NCCC(N)C(=O)O PH018181 [0,2,0,0,0,0|1,0,0]=3 315 B7R0.7 C/C=C/C(O)CCC S417386 [0,2,0,0,0,0|0,0,2]=4 316 B7R0.7 C=CCC(O)CCC S350389 [0,2,0,0,0,0|0,0,2]=4 317 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,2,0,0,0,0|1,0,0]=3 318 B7R0.7 CCCC(C)CC#N PH002982 [0,2,0,0,0,0|1,0,1]=4 319 B7R0.7 CCCC(Cl)CCC S563323 [0,2,0,0,0,0|1,0,1]=4 320 B7R0.7 CCCC(S)CCO CDS001520 [0,2,0,0,0,0|0,1,1]=4 321 B7R0.7 CCCS(=O)CCC S440973 [0,2,0,0,0,0|1,0,0]=3 322 B7R0.7 CCNC(=O)CC#N OTV000131 [0,2,0,0,0,0|1,0,0]=3 323 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|1,0,0]=3 324 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|1,0,0]=3 325 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|1,0,0]=3 326 B7R0.7 CCOC(=O)NNC PH007943 [0,2,0,0,0,0|1,0,0]=3 327 B7R0.7 CCOC(=O)NOC PH005154 [0,2,0,0,0,0|1,0,0]=3 328 B7R0.7 CCSC(=O)SCC S189634 [0,2,0,0,0,0|1,0,0]=3 329 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|0,0,2]=4 330 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|0,0,0]=2 331 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,2,0,0,0,0|1,0,1]=4 332 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|1,0,0]=3 333 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|1,0,0]=3 334 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|1,0,0]=3 335 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|1,0,0]=3 336 B7R0.11 C=CC(C)(O)CCC S504823 [0,2,0,0,0,0|0,0,2]=4 337 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|1,0,1]=4 338 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|0,0,2]=4 339 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [0,2,0,0,0,0|1,0,1]=4 340 B7R0.11 CCC[N+](C)(C)CC S765708 [0,2,0,0,0,0|2,0,0]=4 341 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [0,2,0,0,0,0|2,0,0]=4 342 B7R0.11 CCS(=O)(=O)CCN CBR00923 [0,2,0,0,0,0|2,0,0]=4 343 B7R0.11 CCS(=O)(=O)CCO PH010969 [0,2,0,0,0,0|2,0,0]=4 344 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|0,0,0]=2 345 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,2,0,0,0,0|1,0,0]=3 346 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,2,0,0,0,0|1,0,1]=4 347 B7R0.9 CC(C)CC(C)(C)O S679178 [0,2,0,0,0,0|0,0,2]=4 348 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,2,0,0,0,0|2,0,0]=4 349 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,2,0,0,0,0|2,0,0]=4 350 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,2,0,0,0,0|0,0,2]=4 351 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,2,0,0,0,0|2,0,0]=4 352 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,2,0,0,0,0|2,0,0]=4 353 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,2,0,0,0,0|2,0,0]=4 354 B7R0.9 O=C(Cl)CC(F)(F)F CDS010609 [0,2,0,0,0,0|2,0,0]=4 355 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,2,0,0,0,0|0,0,1]=3 356 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,2,0,0,0,0|1,0,1]=4 357 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|1,0,0]=3 358 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|1,0,0]=3 359 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|1,0,0]=3 360 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,2,0,0,0,0|2,0,0]=4 361 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|1,0,0]=3 362 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,2,0,0,0,0|2,0,0]=4 363 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,2,0,0,0,0|2,0,0]=4 364 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|1,0,0]=3 365 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|0,0,0]=2 366 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|2,0,0]=4 367 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,2,0,0,0,0|2,0,0]=4 368 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,2,0,0,0,0|2,0,0]=4 369 B7R0.14 CCC(C)S(=O)(=O)Cl CDS003418 [0,2,0,0,0,0|2,0,0]=4 370 B7R0.14 CCC(N)P(=O)(O)O R426547 [0,2,0,0,0,0|2,0,0]=4 371 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|1,0,1]=4 372 B7R0.15 C=C(C)C(CC)CC R289272 [0,2,0,0,0,0|1,0,0]=3 373 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|1,0,1]=4 374 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 375 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|0,0,0]=2 376 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|1,0,0]=3 377 B7R0.15 CCC(CC)C(C)O S361860 [0,2,0,0,0,0|0,0,2]=4 378 B7R0.15 CCC(CN)N(C)C CBR00285 [0,2,0,0,0,0|2,0,0]=4 379 B7R0.15 CCC(NN)C(=O)O PH009006 [0,2,0,0,0,0|1,0,0]=3 380 B7R0.15 CCC(NO)C(=O)O S283789 [0,2,0,0,0,0|1,0,0]=3 381 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [0,2,0,0,0,0|2,0,0]=4 382 B7R0.4 C#CCOCC(=O)C S38874 [0,2,0,0,0,0|0,0,1]=3 383 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,2,0,0,0,0|1,0,0]=3 384 B7R0.4 C=C(Br)CCCCBr S881252 [0,2,0,0,0,0|1,0,1]=4 385 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,2,0,0,0,0|1,0,1]=4 386 B7R0.4 C=CCCOC(=O)C S510343 [0,2,0,0,0,0|0,0,1]=3 387 B7R0.4 C=CCOCC(=O)O CDS023318 [0,2,0,0,0,0|1,0,1]=4 388 B7R0.4 CC(=O)NCCCO OTV000276 [0,2,0,0,0,0|0,0,0]=2 389 B7R0.4 CC(=O)OCCCS S786683 [0,2,0,0,0,0|0,0,0]=2 390 B7R0.4 CC(C)CNCCO CBR01428 [0,2,0,0,0,0|1,0,1]=4 391 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|1,0,1]=4 392 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|1,0,1]=4 393 B7R0.4 CC(O)CNCCN S438324 [0,2,0,0,0,0|0,0,2]=4 394 B7R0.4 CC(O)CNCCO S361372 [0,2,0,0,0,0|0,0,2]=4 395 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|1,0,1]=4 396 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,2,0,0,0,0|0,0,0]=2 397 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,2,0,0,0,0|1,0,0]=3 398 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|1,0,1]=4 399 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|1,0,1]=4 400 B7R0.4 CCCCCC(=N)N CBR01197 [0,2,0,0,0,0|2,0,0]=4 401 B7R0.4 CCCCCC(C)Cl CDS000285 [0,2,0,0,0,0|1,0,1]=4 402 B7R0.4 CCCCNC(=O)C CDS013581 [0,2,0,0,0,0|0,0,0]=2 403 B7R0.4 CCCCNC(=S)N S565970 [0,2,0,0,0,0|1,1,0]=4 404 B7R0.4 CCCCSC(=N)N S500534 [0,2,0,0,0,0|2,0,0]=4 405 B7R0.4 CCCCSC(=N)N S557153 [0,2,0,0,0,0|2,0,0]=4 406 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|1,0,1]=4 407 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,2,0,0,0,0|0,0,2]=4 408 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|1,0,1]=4 409 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,2,0,0,0,0|1,0,1]=4 410 B7R0.4 CCOCCC(=N)N PH016244 [0,2,0,0,0,0|2,0,0]=4 411 B7R0.4 CCOCCC(=O)O S448745 [0,2,0,0,0,0|1,0,0]=3 412 B7R0.4 CN(C)CCCC#N S346624 [0,2,0,0,0,0|2,0,0]=4 413 B7R0.4 CN(C)CCCCN CDS013751 [0,2,0,0,0,0|2,0,0]=4 414 B7R0.4 CNCCCC(=O)O PH006886 [0,2,0,0,0,0|1,0,0]=3 415 B7R0.4 COCCCC(=O)O CDS021485 [0,2,0,0,0,0|1,0,0]=3 416 B7R0.4 COCCCC(C)O S671169 [0,2,0,0,0,0|0,0,2]=4 417 B7R0.4 COCCNC(C)C CDS000174 [0,2,0,0,0,0|1,0,1]=4 418 B7R0.4 CSCCCC(=O)O OTV000795 [0,2,0,0,0,0|1,0,0]=3 419 B7R0.4 CSCCOC(=O)C S375721 [0,2,0,0,0,0|0,0,0]=2 420 B7R0.4 N#CCCCC(=O)O CDS007802 [0,2,0,0,0,0|1,0,0]=3 421 B7R0.4 N#CCSCC(=O)O EME00129 [0,2,0,0,0,0|1,0,1]=4 422 B7R0.4 NC(=O)CCCCO S441481 [0,2,0,0,0,0|1,0,0]=3 423 B7R0.4 NC(=O)COCCO S449792 [0,2,0,0,0,0|1,0,0]=3 424 B7R0.4 NCCNCC(=O)O CDS000144 [0,2,0,0,0,0|1,0,0]=3 425 B7R0.4 NCCOCC(=O)O T160229 [0,2,0,0,0,0|1,0,0]=3 426 B7R0.6 C=C(C)COC(=O)N S352055 [0,2,0,0,0,0|1,0,1]=4 427 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,2,0,0,0,0|0,0,2]=4 428 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,2,0,0,0,0|1,0,0]=3 429 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|1,0,1]=4 430 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,2,0,0,0,0|2,0,0]=4 431 B7R0.6 CC(C)CCC(=N)N PH014985 [0,2,0,0,0,0|2,0,0]=4 432 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|1,0,0]=3 433 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|1,0,1]=4 434 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|1,0,1]=4 435 B7R0.6 CC(C)CNC(C)C CBR01340 [0,2,0,0,0,0|1,0,1]=4 436 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|1,0,0]=3 437 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|1,0,1]=4 438 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|1,0,0]=3 439 B7R0.6 CN(C)CCC(=N)S PH015242 [0,2,0,0,0,0|1,1,0]=4 440 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|1,0,0]=3 441 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|1,0,0]=3 442 B7R0.6 CN(C)CCN(C)C S745758 [0,2,0,0,0,0|2,0,0]=4 443 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,2,0,0,0,0|1,0,0]=3 444 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|1,0,0]=3 445 B7R0.6 O=C(O)CCC(=O)O S427594 [0,2,0,0,0,0|1,0,1]=4 446 B7R0.8 CCCC[N+](C)(C)C S949825 [0,2,0,0,0,0|2,0,0]=4 447 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|0,0,2]=4 448 B7R0.8 CNCCC(C)(C)O CBR00149 [0,2,0,0,0,0|0,0,2]=4 449 B7R0.8 CNCCS(=O)(=O)C CDS005459 [0,2,0,0,0,0|1,0,0]=3 450 B7R0.8 COCCS(=O)(=O)Cl CDS008347 [0,2,0,0,0,0|2,0,0]=4 451 B7R0.8 CS(=O)(=O)CCCN T160539 [0,2,0,0,0,0|1,0,0]=3 452 B7R0.8 C[N+](C)(C)CCCO S937398 [0,2,0,0,0,0|2,0,0]=4 453 B7R0.8 O=S(=O)([O-])CCCCl S986429 [0,2,0,0,0,0|2,0,0]=4 454 B7R0.8 O=S(=O)([O-])CCCCl T109665 [0,2,0,0,0,0|2,0,0]=4 455 B7R0.8 O=S(=O)([O-])CCCI S568341 [0,2,0,0,0,0|2,0,0]=4 456 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|1,0,0]=3 457 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,1]=4 458 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|1,0,1]=4 459 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|2,0,0]=4 460 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|1,0,1]=4 461 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|0,0,2]=4 462 B7R1.1 CC=C1CCCC1 S431559 [0,1,0,1,0,0|1,0,0]=3 463 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|1,0,1]=4 464 B7R1.1 COC1=NCCC1 PH000359 [0,1,0,1,0,0|1,0,0]=3 465 B7R1.1 N1CCN=C1NC S897086 [0,1,0,1,0,0|2,0,0]=4 466 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|1,0,1]=4 467 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|1,0,1]=4 468 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|1,0,1]=4 469 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|1,0,1]=4 470 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|1,1,0]=4 471 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|0,0,0]=2 472 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|1,0,0]=3 473 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|2,0,0]=4 474 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|1,0,0]=3 475 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|1,0,1]=4 476 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|1,0,0]=3 477 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|0,0,2]=4 478 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|1,0,0]=3 479 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|1,0,0]=3 480 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|1,0,0]=3 482 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,1,0,0|1,0,0]=3 483 B7R1.3 CC1=NCCCN1 PH016717 [0,1,0,1,0,0|1,0,0]=3 484 B7R1.3 CC1=NCCCS1 PH000571 [0,1,0,1,0,0|0,1,0]=3 485 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|0,0,2]=4 486 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|0,1,1]=4 487 B7R1.3 IC1=CCCCC1 PH008510 [0,1,0,1,0,0|1,0,0]=3 488 B7R1.3 NC1CCCCC1 S512877 [0,1,0,1,0,0|1,0,1]=4 489 B7R1.3 NC1CCCCC1 S669822 [0,1,0,1,0,0|1,0,1]=4 490 B7R1.3 NC1CCCCC1 S926507 [0,1,0,1,0,0|1,0,1]=4 491 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|1,0,1]=4 492 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|1,0,1]=4 493 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,1,0,0|0,0,0]=2 494 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|1,0,0]=3 495 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|1,0,0]=3 496 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,1,0,0|1,0,0]=3 497 B7R1.3 O=C1NCCCN1 S436712 [0,1,0,1,0,0|1,0,0]=3 498 B7R1.3 O=C1NCCCO1 CBR00063 [0,1,0,1,0,0|1,0,0]=3 499 B7R1.3 O=C1OCCCO1 S939668 [0,1,0,1,0,0|1,0,0]=3 500 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,1,0,0|1,0,0]=3 501 B7R1.3 O=S1CCNCC1 CDS019871 [0,1,0,1,0,0|1,0,0]=3 502 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|0,0,2]=4 503 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,1,0,0|0,1,1]=4 504 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,1,0,0|0,1,1]=4 505 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,1,0,0|1,0,0]=3 506 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,0]=3 507 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|1,0,1]=4 508 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|0,0,2]=4 509 B7R1.4 CN1CCN=C1N S897663 [0,1,0,1,0,0|2,0,0]=4 510 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|1,0,0]=3 511 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,0]=3 512 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,0]=3 513 B7R1.4 NN1CCOC1=O S462624 [0,1,0,1,0,0|2,0,0]=4 514 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|1,0,0]=3 515 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,0]=3 516 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|1,0,1]=4 517 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,0]=3 518 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,0]=3 519 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|1,0,1]=4 520 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|0,0,0]=2 521 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|1,0,1]=4 522 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|0,0,0]=2 523 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|1,0,0]=3 524 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|1,0,0]=3 525 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|0,0,0]=2 526 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,1,0,1,0,0|1,0,1]=4 527 B7R1.25 CC1(COC1)C=O CDS006155 [0,1,0,1,0,0|1,0,1]=4 528 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|1,0,0]=3 529 B7R1.16 O=S1(=O)CC(C1)Cl SYX00116 [0,1,0,1,0,0|2,0,0]=4 530 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|0,0,0]=2 531 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,0]=3 532 B7R1.32 CC1(CC1(C)C)C R289647 [0,1,0,1,0,0|1,0,1]=4 533 B7R1.17 CC1CCS1(=O)=O T172936 [0,1,0,1,0,0|2,0,0]=4 534 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,1,0,1,0,0|2,0,0]=4 535 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|0,0,2]=4 536 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|1,0,0]=3 537 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,1,0,1,0,0|1,0,0]=3 538 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|1,0,0]=3 539 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,1,0,1,0,0|1,0,1]=4 540 B7R1.23 CCC1CC1(Br)Br R156574 [0,1,0,1,0,0|1,0,1]=4 541 B7R1.7 CCCNC1CC1 CBR00141 [0,1,0,1,0,0|1,0,1]=4 542 B7R1.7 CCNCC1CC1 CBR01783 [0,1,0,1,0,0|1,0,1]=4 543 B7R1.14 Br[Se]1(CCCC1)Br S101559 [0,1,0,1,0,0|2,0,0]=4 544 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|1,0,1]=4 545 B7R1.14 O=S1(=O)CCNC1 CDS008503 [0,1,0,1,0,0|2,0,0]=4 546 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|0,0,2]=4