0 B6R0.6 C=C=CCCCO CVT00100 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.6 C=CCSCCC S357391 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.6 CCCCCSC S357952 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.6 CCCCNC=O S550981 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.6 CCCCSC#N S449814 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.6 CCCNCCC R580155 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.6 CCCOCC#N PH011429 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.6 CCCSCCO S408859 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.6 CCOCC[Hg]Cl S564443 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.6 CCSCCCO PH017932 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.6 COCCCC=O CDS022820 [0,0,0,0,0,0|0,1,2]=3 11 B6R0.6 COCCN=C=O CBR02010 [0,0,0,0,0,0|1,1,2]=4 12 B6R0.6 COCCNC=O PH007296 [0,0,0,0,0,0|1,1,2]=4 13 B6R0.6 FCCCCCBr CBR02103 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.6 NCCOCCN CDS000024 [0,0,0,0,0,0|4,0,0]=4 15 B6R0.6 NCCSCCO S449539 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.6 [C-]#[N+]CCCOC PH015420 [0,0,0,0,0,0|2,1,0]=3 17 B5R0.2 C#CCSCC R436380 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.2 C=CCNCC PH014544 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.2 C=CCSCC S620327 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.2 C=CSCCO PH007226 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|0,0,0]=1 23 B5R0.2 CCCC[Hg]Cl S829617 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.2 CCCNCC CDS000615 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.2 CCCOCC CDS000380 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.2 CCNNCC S814563 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.2 CCOCCN CDS000379 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.2 CCSCCO PH011451 [1,0,0,0,0,0|1,0,0]=2 29 B5R0.2 CNCCCBr PH013730 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.2 COCCSC S698245 [1,0,0,0,0,0|1,0,0]=2 31 B5R0.2 CSCCC#N T160407 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.2 OC/C=C/CO PH000110 [1,0,0,0,0,0|0,1,2]=4 33 B5R0.2 OCCC#CI T240249 [1,0,0,0,0,0|1,0,2]=4 34 B7R0.1 C(=O)NCCCOC S363286 [0,1,0,0,0,0|0,1,2]=4 35 B7R0.1 C/C=C\CCCCO S310700 [0,1,0,0,0,0|1,0,0]=2 36 B7R0.1 C=CCCCCCO S303445 [0,1,0,0,0,0|1,0,1]=3 37 B7R0.1 CCCCCC[Hg]Cl S572519 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.1 CCCCCON=O CDS000385 [0,1,0,0,0,0|2,0,1]=4 39 B7R0.1 CCCCSCCC S367192 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.1 CCCCSCCO S527408 [0,1,0,0,0,0|1,0,0]=2 41 B7R0.1 CCCNCCC#N PH017151 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.1 CCCOCCCN CDS000217 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.1 CCOCCCNN PH019429 [0,1,0,0,0,0|2,1,0]=4 44 B7R0.1 CCSCCSCC S347876 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.1 CNCCCCCO PH007838 [0,1,0,0,0,0|1,0,0]=2 46 B7R0.1 CNCCNCCO S522449 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.1 COCC/C=C/CCl S359556 [0,1,0,0,0,0|1,1,1]=4 48 B7R0.1 COCCCCCO PH003271 [0,1,0,0,0,0|0,1,0]=2 49 B7R0.1 COCCCN=C=S S648965 [0,1,0,0,0,0|0,2,1]=4 50 B7R0.1 COCCOCCN CDS022898 [0,1,0,0,0,0|1,1,0]=3 51 B7R0.1 COCCSCCO PH010752 [0,1,0,0,0,0|0,1,0]=2 52 B7R0.1 N#CCCCCCN PH014777 [0,1,0,0,0,0|2,0,1]=4 53 B7R0.1 N#CCCSCCO S578185 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.1 NCCCNCCO S446831 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.1 NCCNCCCO CDS000635 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.1 OCC#CCCCO T185647 [0,1,0,0,0,0|1,0,1]=3 57 B7R0.1 OCCCNCCO S408409 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,1,0,0,0,0|1,0,2]=4 59 B7R0.3 C=C(CC)CCCC CDS000215 [0,1,0,0,0,0|2,0,1]=4 60 B7R0.3 C=CCCC(O)CC PH011335 [0,1,0,0,0,0|2,0,1]=4 61 B7R0.3 CC(CN)OCCO PH007420 [0,1,0,0,0,0|3,0,0]=4 62 B7R0.3 CCCCC(N)CC CDS021471 [0,1,0,0,0,0|2,0,0]=3 63 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,1,0,0,0,0|2,0,0]=3 64 B7R0.3 CCCN[C@H](C)CO PH014618 [0,1,0,0,0,0|2,0,0]=3 65 B7R0.3 CCCSC(C)CC S570672 [0,1,0,0,0,0|3,0,0]=4 66 B7R0.3 CCOCC(O)CCl S379220 [0,1,0,0,0,0|3,0,0]=4 67 B7R0.3 CCSCC(O)CO R161446 [0,1,0,0,0,0|2,0,0]=3 68 B7R0.3 CCSCC(O)CO S327050 [0,1,0,0,0,0|2,0,0]=3 69 B7R0.3 CNC(=O)OCCO S392650 [0,1,0,0,0,0|2,0,1]=4 70 B7R0.3 NCC(Cl)CCCCl PH010492 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.3 NNC(=O)CCCO CDS001562 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,1,0,0,0,0|2,0,1]=4 73 B7R0.4 C=C(Br)CCCCBr S881252 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.4 CC(=O)NCCCO OTV000276 [0,1,0,0,0,0|2,0,0]=3 75 B7R0.4 CC(=O)OCCCS S786683 [0,1,0,0,0,0|2,1,0]=4 76 B7R0.4 CC(C)CNCCO CBR01428 [0,1,0,0,0,0|2,0,0]=3 77 B7R0.4 CC(C)CSCCO PH017930 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.4 CC(C)OCCCO CBR02059 [0,1,0,0,0,0|2,0,0]=3 79 B7R0.4 CC(O)CNCCN S438324 [0,1,0,0,0,0|3,0,0]=4 80 B7R0.4 CC(O)CNCCO S361372 [0,1,0,0,0,0|2,0,0]=3 81 B7R0.4 CCCCCC(=N)N CBR01197 [0,1,0,0,0,0|2,0,1]=4 82 B7R0.4 CCCCCC(C)Cl CDS000285 [0,1,0,0,0,0|2,0,0]=3 83 B7R0.4 CCCCNC(=O)C CDS013581 [0,1,0,0,0,0|3,0,0]=4 84 B7R0.4 CCCCSC(C)C S570605 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,1,0,0,0,0|2,0,0]=3 86 B7R0.4 CCCSCC(C)C S547131 [0,1,0,0,0,0|3,0,0]=4 87 B7R0.4 CCOCCC(=O)O S448745 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.4 CN(C)CCCC#N S346624 [0,1,0,0,0,0|2,0,1]=4 89 B7R0.4 CN(C)CCCCN CDS013751 [0,1,0,0,0,0|2,0,0]=3 90 B7R0.4 CNCCCC(=O)O PH006886 [0,1,0,0,0,0|1,0,1]=3 91 B7R0.4 COCCCC(=O)O CDS021485 [0,1,0,0,0,0|0,1,1]=3 92 B7R0.4 COCCCC(C)O S671169 [0,1,0,0,0,0|0,1,0]=2 93 B7R0.4 COCCNC(C)C CDS000174 [0,1,0,0,0,0|2,1,0]=4 94 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,0,0,0,0|0,0,1]=2 95 B7R0.4 CSCCOC(=O)C S375721 [0,1,0,0,0,0|1,0,2]=4 96 B7R0.4 N#CCCCC(=O)O CDS007802 [0,1,0,0,0,0|2,0,1]=4 97 B7R0.4 NC(=O)CCCCO S441481 [0,1,0,0,0,0|2,0,0]=3 98 B7R0.4 NC(=O)COCCO S449792 [0,1,0,0,0,0|3,0,0]=4 99 B7R0.7 C/C=C/C(O)CCC S417386 [0,1,0,0,0,0|2,0,1]=4 100 B7R0.7 C=CCC(O)CCC S350389 [0,1,0,0,0,0|2,0,1]=4 101 B7R0.7 CCCC(C)CC#N PH002982 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.7 CCCC(Cl)CCC S563323 [0,1,0,0,0,0|2,0,0]=3 103 B7R0.7 CCCC(S)CCO CDS001520 [0,1,0,0,0,0|1,0,0]=2 104 B7R0.7 CCCS(=O)CCC S440973 [0,1,0,0,0,0|3,0,0]=4 105 B7R0.7 CCOC(C)CCO S322008 [0,1,0,0,0,0|2,0,0]=3 106 B7R0.7 CCOC(C)CNC CBR01487 [0,1,0,0,0,0|3,0,0]=4 107 B7R0.7 CSCC(O)CSC R227919 [0,1,0,0,0,0|2,0,0]=3 108 B7R1.1 BrCC1CCCC1 CDS005521 [0,0,0,1,0,0|2,0,0]=3 109 B7R1.1 BrCC1CCCO1 CDS001200 [0,0,0,1,0,0|2,0,0]=3 110 B7R1.1 CC=C1CCCC1 S431559 [0,0,0,1,0,0|2,0,1]=4 111 B7R1.1 CCC1C=CCC1 S416223 [0,0,0,1,0,0|2,0,1]=4 112 B7R1.1 CNC1CCCC1 CDS004583 [0,0,0,1,0,0|2,0,0]=3 113 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,0,0,1,0,0|3,0,0]=4 114 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,0,0,1,0,0|3,0,0]=4 115 B7R1.1 COC1=NCCC1 PH000359 [0,0,0,1,0,0|1,1,1]=4 116 B7R1.1 COC1C=CCC1 S702501 [0,0,0,1,0,0|1,1,1]=4 117 B7R1.1 COC1CCNC1 CDS009205 [0,0,0,1,0,0|2,1,0]=4 118 B7R1.1 COP1OCCO1 PH002032 [0,0,0,1,0,0|2,1,0]=4 119 B7R1.1 ClCC1CCOC1 CDS022549 [0,0,0,1,0,0|1,1,0]=3 120 B7R1.1 NCC1CCCC1 SYX00193 [0,0,0,1,0,0|2,0,0]=3 121 B7R1.1 NCC1CCNC1 CDS009628 [0,0,0,1,0,0|2,0,0]=3 122 B7R1.1 O=CC1CCCO1 CDS005466 [0,0,0,1,0,0|2,0,0]=3 123 B7R1.1 OCC1CCCN1 CDS000339 [0,0,0,1,0,0|2,0,0]=3 124 B7R1.3 BrC1CCSCC1 CBR02203 [0,0,0,1,0,0|3,0,0]=4 125 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,1,0,0|3,0,0]=4 126 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,1,0,0|3,0,0]=4 127 B7R1.3 CC1=NCCCN1 PH016717 [0,0,0,1,0,0|3,0,0]=4 128 B7R1.3 CC1=NCCCS1 PH000571 [0,0,0,1,0,0|2,1,0]=4 129 B7R1.3 CC1CNCCO1 CDS022716 [0,0,0,1,0,0|2,0,0]=3 130 B7R1.3 CC1NCCCS1 T149675 [0,0,0,1,0,0|2,1,0]=4 131 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,1,0,0|3,0,0]=4 132 B7R1.3 NC1CCCCC1 S512877 [0,0,0,1,0,0|2,0,0]=3 133 B7R1.3 NC1CCCCC1 S669822 [0,0,0,1,0,0|2,0,0]=3 134 B7R1.3 NC1CCCCC1 S926507 [0,0,0,1,0,0|2,0,0]=3 135 B7R1.3 NC1CCCOC1 CDS009128 [0,0,0,1,0,0|1,1,0]=3 136 B7R1.3 NC1CCOCC1 CDS006264 [0,0,0,1,0,0|3,0,0]=4 137 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,0,1,0,0|1,0,2]=4 138 B7R1.3 O=C1COCCO1 PH009771 [0,0,0,1,0,0|3,0,0]=4 139 B7R1.3 O=C1CSCCN1 PH010392 [0,0,0,1,0,0|1,0,2]=4 140 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,0,1,0,0|3,0,0]=4 141 B7R1.3 O=C1OCCCO1 S939668 [0,0,0,1,0,0|3,0,0]=4 142 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,1,0,0|1,0,1]=3 143 B7R1.3 OC1CCCSC1 S461172 [0,0,0,1,0,0|0,0,0]=1 144 B7R1.3 SC1CCNCC1 PHB00269 [0,0,0,1,0,0|2,1,0]=4 145 B7R1.3 SC1CCOCC1 CDS023754 [0,0,0,1,0,0|2,1,0]=4 146 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,1,0,0|2,0,1]=4 147 B7R1.4 CC1=CCCC1O T295310 [0,0,0,1,0,0|1,0,1]=3 148 B7R1.4 CC1CCCC1C R289701 [0,0,0,1,0,0|2,0,0]=3 149 B7R1.4 CC1CCCC1O CDS001174 [0,0,0,1,0,0|1,0,0]=2 150 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,0,0,1,0,0|3,0,0]=4 151 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,0,0,1,0,0|3,0,0]=4 152 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,1,0,0|3,0,0]=4 153 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,1,0,0|2,0,1]=4 154 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,0,0,1,0,0|3,0,0]=4 155 B7R1.5 CC1CC1CNN PH019040 [0,0,0,1,0,0|3,0,0]=4 156 B7R1.6 NCCC1CCC1 CBR02277 [0,0,0,1,0,0|2,0,0]=3 157 B7R1.6 NNCC1CCC1 PH019044 [0,0,0,1,0,0|3,0,0]=4 158 B7R1.7 CCCNC1CC1 CBR00141 [0,0,0,1,0,0|3,0,0]=4 159 B7R1.7 CCNCC1CC1 CBR01783 [0,0,0,1,0,0|3,0,0]=4 160 B7R1.7 NNCCC1CC1 PH019451 [0,0,0,1,0,0|3,0,0]=4 161 B7R1.7 O=COCC1CO1 PH008850 [0,0,0,1,0,0|3,0,0]=4 162 B7R1.24 C1CNCCOC1 CDS001609 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.24 C1CNCCSC1 SYX00228 [0,0,0,1,0,0|2,0,0]=3 164 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,0]=3 165 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,0]=3 166 B4R0.2 CS[PbH2]SC S549991 [2,0,0,0,0,0|2,0,0]=4 167 B4R0.2 N#CCCS OTV000794 [2,0,0,0,0,0|1,0,1]=4 168 B4R0.2 NCCCF CDS007794 [2,0,0,0,0,0|2,0,0]=4 169 B4R0.2 OCCCF CDS002969 [2,0,0,0,0,0|1,0,0]=3 170 B4R0.2 OCNCCl R464872 [2,0,0,0,0,0|2,0,0]=4 171 B4R0.2 SCCCN OTV000791 [2,0,0,0,0,0|1,0,0]=3 172 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,1,0,0,0,0|1,0,1]=4 173 B6R0.1 C/C=C\C(C)CC R289485 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.1 C=C(CO)CCO T293814 [1,1,0,0,0,0|0,1,1]=4 175 B6R0.1 CC(CO)CCN CDS000171 [1,1,0,0,0,0|1,0,0]=3 176 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|0,0,2]=4 177 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|0,1,1]=4 178 B6R0.1 CCC(C)CCN CBR00385 [1,1,0,0,0,0|1,0,0]=3 179 B6R0.1 CCCC(C)NC PH018184 [1,1,0,0,0,0|1,0,0]=3 180 B6R0.1 CCCC(N)CC CBR01120 [1,1,0,0,0,0|1,0,0]=3 181 B6R0.1 CCNC(C)CC CBR00870 [1,1,0,0,0,0|2,0,0]=4 182 B6R0.1 CC[C@@H](N)CC#N CDS005516 [1,1,0,0,0,0|1,0,1]=4 183 B6R0.1 CC[C@H](N)COC PH019017 [1,1,0,0,0,0|0,1,0]=3 184 B6R0.1 CNC(C)CCO CBR02003 [1,1,0,0,0,0|1,0,0]=3 185 B6R0.1 COCC(O)CCl S615455 [1,1,0,0,0,0|1,1,0]=4 186 B6R0.1 COCC(O)CN CDS009718 [1,1,0,0,0,0|1,1,0]=4 187 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,1,0,0,0,0|1,0,0]=3 188 B6R0.4 C=C(Br)CCCO T297658 [1,1,0,0,0,0|0,0,2]=4 189 B6R0.4 C=CCCC(C)C R289442 [1,1,0,0,0,0|1,0,1]=4 190 B6R0.4 CC(C)OCCN CDS000373 [1,1,0,0,0,0|2,0,0]=4 191 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|1,0,1]=4 192 B6R0.4 CCCCC(=N)N PH017352 [1,1,0,0,0,0|1,0,1]=4 193 B6R0.4 CCCCC(=S)N PH000512 [1,1,0,0,0,0|0,1,1]=4 194 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|2,0,0]=4 195 B6R0.4 CCCSC(C)C S570702 [1,1,0,0,0,0|2,0,0]=4 196 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|0,0,2]=4 199 B6R0.4 CSCCC(C)C S351520 [1,1,0,0,0,0|0,0,0]=2 200 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|0,0,1]=3 201 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,1,0,0,0,0|1,0,1]=4 202 B8R0.1 C/C=C\C(O)CCCC S364290 [0,2,0,0,0,0|2,0,0]=4 203 B8R0.1 CCCC(O)CCCO S838322 [0,2,0,0,0,0|1,0,0]=3 204 B8R0.1 CCCCC(=O)CCC S456489 [0,2,0,0,0,0|2,0,0]=4 205 B8R0.1 CCCCN(C)CCN PH014575 [0,2,0,0,0,0|2,0,0]=4 206 B8R0.1 CCCCN(C)CCO PH017931 [0,2,0,0,0,0|1,0,0]=3 207 B8R0.4 C#CCCCCC=CC T304468 [0,2,0,0,0,0|2,0,0]=4 208 B8R0.4 C#CCCCCCCO SYX00205 [0,2,0,0,0,0|1,0,0]=3 209 B8R0.4 C(=C/CCCCCO)\C T264652 [0,2,0,0,0,0|1,0,0]=3 210 B8R0.4 C(=C/CCCO)\CCI T166286 [0,2,0,0,0,0|1,0,1]=4 211 B8R0.4 C(=C\CCCO)\CCI T166227 [0,2,0,0,0,0|1,0,1]=4 212 B8R0.4 C(=O)NCCOCCO S405213 [0,2,0,0,0,0|1,0,1]=4 213 B8R0.4 CC#CCCC#CCO T248525 [0,2,0,0,0,0|1,0,1]=4 214 B8R0.4 CC#CCCCCCO T264709 [0,2,0,0,0,0|1,0,0]=3 215 B8R0.4 CCCCCCCSC S570729 [0,2,0,0,0,0|1,0,0]=3 216 B8R0.4 CCCCCCC[Hg]Cl S572500 [0,2,0,0,0,0|2,0,0]=4 217 B8R0.4 CCCCCSCCO S357928 [0,2,0,0,0,0|1,0,0]=3 218 B8R0.4 CCCCNCCC#N S399493 [0,2,0,0,0,0|2,0,0]=4 219 B8R0.4 CCCCNCCCC S367869 [0,2,0,0,0,0|2,0,0]=4 220 B8R0.4 CCCCNCCCC S503894 [0,2,0,0,0,0|2,0,0]=4 221 B8R0.4 CCCCNCCCC S566152 [0,2,0,0,0,0|2,0,0]=4 222 B8R0.4 CCNCCCCCO PH007898 [0,2,0,0,0,0|1,0,0]=3 223 B8R0.4 COCCCNCCO OTV000453 [0,2,0,0,0,0|0,1,0]=3 224 B8R0.4 CSCCCCCCO S931667 [0,2,0,0,0,0|0,0,0]=2 225 B8R0.4 CSCCCCCSC S375896 [0,2,0,0,0,0|0,1,0]=3 226 B8R0.4 NCCCOCCCN PH000107 [0,2,0,0,0,0|2,0,0]=4 227 B8R0.4 OCCCNCCCO PH010217 [0,2,0,0,0,0|1,0,0]=3 228 B8R0.4 [NH2+](CCCC)CCCC S348880 [0,2,0,0,0,0|2,0,0]=4 229 B8R0.6 CCC(C)CNCCO S393967 [0,2,0,0,0,0|1,0,0]=3 230 B8R0.6 CCCCCC(=O)SC CDS010601 [0,2,0,0,0,0|1,0,0]=3 231 B8R0.6 CCCCSC(C)CC S570613 [0,2,0,0,0,0|2,0,0]=4 232 B8R0.6 CCOCCC(O)CC S347981 [0,2,0,0,0,0|1,1,0]=4 233 B8R0.6 O=CCCCC(O)C=O PH009970 [0,2,0,0,0,0|2,0,0]=4 234 B8R0.7 CC(=CCCCCBr)C PH009497 [0,2,0,0,0,0|2,0,0]=4 235 B8R0.7 CC(=O)NCCCCN CDS021099 [0,2,0,0,0,0|2,0,0]=4 236 B8R0.7 CC(C)CCCCCN CDS001505 [0,2,0,0,0,0|2,0,0]=4 237 B8R0.7 CC(C)CCNCCO S393983 [0,2,0,0,0,0|1,0,0]=3 238 B8R0.7 CCCCCCC(C)C S430935 [0,2,0,0,0,0|2,0,0]=4 239 B8R0.7 CCCCCCC(C)Cl S564516 [0,2,0,0,0,0|2,0,0]=4 240 B8R0.7 CCCCOCC(=O)O CDS008145 [0,2,0,0,0,0|1,0,1]=4 241 B8R0.7 CCCCSCC(C)C S570567 [0,2,0,0,0,0|2,0,0]=4 242 B8R0.7 CCCNCCC(=O)O OTV000481 [0,2,0,0,0,0|1,0,1]=4 243 B8R0.7 CCSCCCC(=O)O PH008798 [0,2,0,0,0,0|0,0,1]=3 244 B8R0.7 CN(C)CCCCCN CDS002923 [0,2,0,0,0,0|2,0,0]=4 245 B8R0.7 O=C(O)CCNCCO S888699 [0,2,0,0,0,0|2,0,0]=4 246 B8R0.7 O=C(O)CCOCCO CDS021155 [0,2,0,0,0,0|2,0,0]=4 247 B8R0.3 CCCC(O)C(C)CC S412430 [0,2,0,0,0,0|2,0,0]=4 248 B8R0.8 CCCCC(C)C(C)O S374199 [0,2,0,0,0,0|1,0,0]=3 249 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,2,0,0,0,0|0,0,1]=3 250 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,2,0,0,0,0|2,0,0]=4 251 B8R0.11 CCCCC(CC)CCl S431516 [0,2,0,0,0,0|2,0,0]=4 252 B8R0.11 CCCCC(CC)CN CDS000347 [0,2,0,0,0,0|2,0,0]=4 253 B8R0.11 COC(CCCCl)OC PH000494 [0,2,0,0,0,0|1,1,0]=4 254 B8R0.11 COC(CCCN)OC PH000174 [0,2,0,0,0,0|1,1,0]=4 255 B8R0.19 CCC(C)CC(O)CC S430854 [0,2,0,0,0,0|2,0,0]=4 256 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,2,0,0,0,0|1,0,0]=3 257 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [0,2,0,0,0,0|2,0,0]=4 258 B8R0.25 CCCCC(C)(O)CC S433217 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.5 C(=C/[C@H](O)C[C@H](C)O)\C T262730 [0,2,0,0,0,0|1,0,1]=4 260 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,2,0,0,0,0|1,0,1]=4 261 B8R0.21 CC(C)(C)NCCCO PH012685 [0,2,0,0,0,0|2,0,0]=4 262 B8R0.21 CC(C)(N)CNCCO S350753 [0,2,0,0,0,0|2,0,0]=4 263 B8R0.21 CCCCCC(C)(C)O S431567 [0,2,0,0,0,0|1,0,0]=3 264 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.21 CCCCC[Si](C)(Cl)Cl S584622 [0,2,0,0,0,0|2,0,0]=4 266 B8R0.21 C[Si](C)(C)CCCCO S827878 [0,2,0,0,0,0|1,0,0]=3 267 B8R0.21 C[Si](C)(C)OCCCO PH008513 [0,2,0,0,0,0|2,0,0]=4 268 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,2,0,0,0,0|1,0,1]=4 269 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,2,0,0,0,0|1,0,1]=4 271 B8R0.28 CC(C)COCC(C)O CDS018532 [0,2,0,0,0,0|2,0,0]=4 272 B8R0.28 CC(O)COCC(C)O PH011069 [0,2,0,0,0,0|2,0,0]=4 273 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,2,0,0,0,0|1,0,1]=4 274 B8R0.22 CCCC(C=O)CCC PH014413 [0,2,0,0,0,0|2,0,0]=4 275 B8R0.22 COC(CSC)CSC S612383 [0,2,0,0,0,0|2,0,0]=4 276 B8R0.30 CC(C)(CCO)CCO PH007871 [0,2,0,0,0,0|2,0,0]=4 277 B8R0.30 CCCC(C)(O)CCC S431621 [0,2,0,0,0,0|2,0,0]=4 278 B6R1.1 C1COCCN1 S503576 [1,0,0,1,0,0|1,0,0]=3 279 B6R1.1 C1COCCN1 S579327 [1,0,0,1,0,0|1,0,0]=3 280 B6R1.1 C1COCCN1 S683396 [1,0,0,1,0,0|1,0,0]=3 281 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,1,0,0|1,0,0]=3 282 B6R1.2 CC1NCCS1 CDS001533 [1,0,0,1,0,0|1,1,0]=4 283 B6R1.2 CC1SCCS1 CDS001515 [1,0,0,1,0,0|1,1,0]=4 284 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,1,0,0|1,0,0]=3 285 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,1,0,0|1,0,0]=3 286 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,1,0]=3 287 B6R1.2 OC1CNOC1 CBR01544 [1,0,0,1,0,0|1,1,0]=4 288 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,1,0,0|1,0,0]=3 289 B6R1.3 CNCC1CC1 CBR00064 [1,0,0,1,0,0|1,0,0]=3 290 B6R1.3 NCCC1CC1 CDS004252 [1,0,0,1,0,0|1,0,0]=3 291 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|0,0,2]=4 292 B6R1.6 BrCC1COC1 CDS024465 [1,0,0,1,0,0|1,1,0]=4 293 B6R1.6 COC1CNC1 CDS006482 [1,0,0,1,0,0|1,1,0]=4 294 B6R1.6 ICC1COC1 CDS024395 [1,0,0,1,0,0|1,1,0]=4 295 B6R1.6 N#CC1CCC1 CDS014291 [1,0,0,1,0,0|1,0,1]=4 296 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,1,0,0|1,0,0]=3 297 B6R1.8 CC1OC1CO PH008155 [1,0,0,1,0,0|1,0,0]=3 298 B6R1.8 CCC1CC1N CDS012189 [1,0,0,1,0,0|1,0,0]=3 299 B8R1.2 BrCC1CCOCC1 CDS013754 [0,1,0,1,0,0|1,1,0]=4 300 B8R1.2 CCC1CNCCN1 CBR00969 [0,1,0,1,0,0|2,0,0]=4 301 B8R1.2 CCC1CNCCO1 CDS009046 [0,1,0,1,0,0|1,0,0]=3 302 B8R1.2 CCC1NCCCS1 T149683 [0,1,0,1,0,0|1,1,0]=4 303 B8R1.2 CNC1CCOCC1 CDS001741 [0,1,0,1,0,0|2,0,0]=4 304 B8R1.2 COC1CC=CCC1 PH007914 [0,1,0,1,0,0|1,0,1]=4 305 B8R1.2 COC1CCCNC1 CDS007978 [0,1,0,1,0,0|1,0,0]=3 306 B8R1.2 ClCC1OCCCO1 S866008 [0,1,0,1,0,0|2,0,0]=4 307 B8R1.2 N#CC1CCCNC1 CDS008635 [0,1,0,1,0,0|2,0,0]=4 308 B8R1.2 N#C[C@@H]1CCCNC1 CDS008821 [0,1,0,1,0,0|2,0,0]=4 309 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,1,0,0|2,0,0]=4 310 B8R1.2 NCC1CCCCO1 CDS006458 [0,1,0,1,0,0|1,0,0]=3 311 B8R1.2 NCC1CCCCO1 CDS006719 [0,1,0,1,0,0|1,0,0]=3 312 B8R1.2 NCC1CCCNC1 CDS013586 [0,1,0,1,0,0|2,0,0]=4 313 B8R1.2 NCC1CCOCC1 CDS003651 [0,1,0,1,0,0|1,1,0]=4 314 B8R1.2 NNC1CCCCC1 S859435 [0,1,0,1,0,0|2,0,0]=4 315 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,1,0,0|1,0,1]=4 316 B8R1.2 O=CC1CCSCC1 CDS020250 [0,1,0,1,0,0|0,0,2]=4 317 B8R1.2 OCC1CCCOC1 CDS015486 [0,1,0,1,0,0|0,1,0]=3 318 B8R1.2 ON=C1CCSCC1 SYX00364 [0,1,0,1,0,0|1,0,1]=4 319 B8R1.2 SCC1CCCCC1 CDS020661 [0,1,0,1,0,0|1,1,0]=4 320 B8R1.2 SCN1CCCCC1 S302953 [0,1,0,1,0,0|1,1,0]=4 321 B8R1.5 FC1CCCCC1Br CDS002897 [0,1,0,1,0,0|2,0,0]=4 322 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,1,0,1,0,0|1,0,0]=3 323 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,1,0,1,0,0|1,0,0]=3 324 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,1,0,1,0,0|2,0,0]=4 325 B8R1.5 OC1CCCC=C1Br T272590 [0,1,0,1,0,0|1,0,1]=4 326 B8R1.5 OC1CCCCC1Br PH007482 [0,1,0,1,0,0|1,0,0]=3 327 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [0,1,0,1,0,0|1,0,0]=3 328 B8R1.8 CCCC1=NCCO1 S396397 [0,1,0,1,0,0|1,0,1]=4 329 B8R1.8 CCCC1C=CCC1 R289795 [0,1,0,1,0,0|2,0,0]=4 330 B8R1.8 CCCC1OCCO1 S364665 [0,1,0,1,0,0|1,0,0]=3 331 B8R1.8 CCNC1CCCC1 CBR00868 [0,1,0,1,0,0|2,0,0]=4 332 B8R1.8 CCOC1CCNC1 CDS023169 [0,1,0,1,0,0|2,0,0]=4 333 B8R1.8 CNCC1CCOC1 CBR01975 [0,1,0,1,0,0|1,0,0]=3 334 B8R1.8 ClCCN1CCCC1 CDS008148 [0,1,0,1,0,0|2,0,0]=4 335 B8R1.8 NCCC1CCCC1 CDS008185 [0,1,0,1,0,0|2,0,0]=4 336 B8R1.8 NCCC1CCCC1 T175072 [0,1,0,1,0,0|2,0,0]=4 337 B8R1.8 OCCN1CCOC1 PH015317 [0,1,0,1,0,0|0,1,0]=3 338 B8R1.8 [C-]#[N+]CC1CCCO1 PH015408 [0,1,0,1,0,0|1,0,1]=4 339 B8R1.11 C#C[C@H]1CCC[C@@H]1O R238252 [0,1,0,1,0,0|1,0,1]=4 340 B8R1.11 CN1CCCC1CCl CBR02411 [0,1,0,1,0,0|2,0,0]=4 341 B8R1.11 CN1CCCC1CN CBR00699 [0,1,0,1,0,0|2,0,0]=4 342 B8R1.11 CN1CCCC1CO CDS011078 [0,1,0,1,0,0|1,0,0]=3 343 B8R1.11 CN[C@H]1COC[C@@H]1O CBR00924 [0,1,0,1,0,0|1,0,0]=3 344 B8R1.11 CO[C@H]1CNC[C@@H]1O CBR02395 [0,1,0,1,0,0|0,1,0]=3 345 B8R1.11 CO[C@H]1CNC[C@@H]1O PHB00243 [0,1,0,1,0,0|0,1,0]=3 346 B8R1.11 NN[C@@H]1CCC[C@H]1O CBR01625 [0,1,0,1,0,0|2,0,0]=4 347 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [0,1,0,1,0,0|1,0,0]=3 348 B8R1.11 O=C1CCCN1CO S362557 [0,1,0,1,0,0|2,0,0]=4 349 B8R1.12 OCC1CCC1CO T182095 [0,1,0,1,0,0|1,0,0]=3 350 B8R1.12 [C@@H]1(CC[C@H]1CO)CO T181404 [0,1,0,1,0,0|1,0,0]=3 351 B8R1.22 CC1=NCCCCN1 S168785 [0,1,0,1,0,0|2,0,0]=4 352 B8R1.22 CC1CCCCCO1 T168866 [0,1,0,1,0,0|1,0,0]=3 353 B8R1.22 O=C1CSCCSC1 CBR01192 [0,1,0,1,0,0|0,0,2]=4 354 B8R1.22 OC1CCCCCO1 S866032 [0,1,0,1,0,0|1,0,0]=3 355 B8R1.36 CNCCNC1CC1 CDS009110 [0,1,0,1,0,0|2,0,0]=4 356 B8R1.49 C1=CCOCCCC1 T177512 [0,1,0,1,0,0|1,0,0]=3 357 B8R1.1 CCC1CCC(C1)C R289752 [0,1,0,1,0,0|2,0,0]=4 358 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,1,0,1,0,0|2,0,0]=4 359 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,1,0,1,0,0|2,0,0]=4 360 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,1,0,0|1,0,1]=4 361 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,1,0,0|2,0,0]=4 362 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,1,0,1,0,0|2,0,0]=4 363 B8R1.3 CC1CCC(CC1)N T138053 [0,1,0,1,0,0|2,0,0]=4 364 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,1,0,1,0,0|2,0,0]=4 365 B8R1.3 CN1CCC(CC1)N CDS000065 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,1,0,1,0,0|2,0,0]=4 367 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,1,0,1,0,0|2,0,0]=4 368 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,1,0,1,0,0|1,0,0]=3 369 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,1,0,1,0,0|1,0,0]=3 370 B8R1.3 O=C1CCC(CC1)O T292184 [0,1,0,1,0,0|1,0,1]=4 371 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,1,0,1,0,0|1,0,1]=4 372 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,1,0,0|1,0,0]=3 373 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,1,0,0|1,0,0]=3 374 B8R1.52 CC1(CCCO1)C#N CBR00119 [0,1,0,1,0,0|2,0,0]=4 375 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [0,1,0,1,0,0|2,0,0]=4 376 B8R1.4 CC1CC(CCN1)O CDS008819 [0,1,0,1,0,0|2,0,0]=4 377 B8R1.4 CC1CCCC(C1)N CDS007614 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.4 CC1CCCC(C1)S CDS023316 [0,1,0,1,0,0|1,1,0]=4 379 B8R1.4 CC1CCOC(O1)C S346918 [0,1,0,1,0,0|2,0,0]=4 380 B8R1.4 CC1CSCC(O1)C S347396 [0,1,0,1,0,0|2,0,0]=4 381 B8R1.4 CN1CCCC(C1)N CDS007772 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.4 N1C(CCCC1C)C S379425 [0,1,0,1,0,0|2,0,0]=4 383 B8R1.4 N1C(CCCC1C)C S379727 [0,1,0,1,0,0|2,0,0]=4 384 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,1,0,0|1,0,1]=4 385 B8R1.7 CC(C)C1CCCC1 R289671 [0,1,0,1,0,0|2,0,0]=4 386 B8R1.7 CN(C)C1OCCO1 S416355 [0,1,0,1,0,0|2,0,0]=4 387 B8R1.7 FC(F)C1CCNC1 PH019600 [0,1,0,1,0,0|2,0,0]=4 388 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,1,0,1,0,0|2,0,0]=4 389 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,1,0,1,0,0|1,0,1]=4 390 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,1,0,1,0,0|1,0,1]=4 391 B8R1.19 CC1(CCOC1O)C T274453 [0,1,0,1,0,0|2,0,0]=4 392 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,1,0,1,0,0|1,0,1]=4 393 B8R1.72 CC1(CC=CCC1)O T180912 [0,1,0,1,0,0|1,0,1]=4 394 B8R1.72 CC1(CCCCN1)C PH019129 [0,1,0,1,0,0|2,0,0]=4 395 B8R1.72 CC1(CNCCO1)C CDS019319 [0,1,0,1,0,0|2,0,0]=4 396 B8R1.72 C[N+]1(CCCCC1)C S347310 [0,1,0,1,0,0|2,0,0]=4 397 B8R1.72 C[Si]1(CCCCC1)C S584983 [0,1,0,1,0,0|2,0,0]=4 398 B8R1.72 FC1(CCCNC1)F CDS014010 [0,1,0,1,0,0|2,0,0]=4 399 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [0,0,0,2,0,0|2,0,0]=4 400 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,2,0,0|1,0,0]=3