0 B7R0.1 CCCCCC[Hg]Cl S572519 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.1 CCCCSCCC S367192 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.1 CCCCSCCO S527408 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.1 CCCNCCC#N PH017151 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.1 CCCOCCCN CDS000217 [0,0,0,0,0,0|2,1,0]=3 5 B7R0.1 CCSC#CSCC S799939 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.1 CCSCCSCC S347876 [0,0,0,0,0,0|4,0,0]=4 7 B7R0.1 CNCCCCCO PH007838 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.1 CNCCNCCO S522449 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.1 COCCCCCO PH003271 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.1 COCCOCCN CDS022898 [0,0,0,0,0,0|3,1,0]=4 11 B7R0.1 COCCSCCO PH010752 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.1 N#CCCSCCO S578185 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.1 NCCCNCCO S446831 [0,0,0,0,0,0|4,0,0]=4 14 B7R0.1 NCCNCCCO CDS000635 [0,0,0,0,0,0|4,0,0]=4 15 B7R0.1 OCCCNCCO S408409 [0,0,0,0,0,0|4,0,0]=4 16 B6R0.6 C=CCSCCC S357391 [1,0,0,0,0,0|0,0,2]=3 17 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.6 CCCCSC#N S449814 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.6 CCCOCC#N PH011429 [1,0,0,0,0,0|1,1,1]=4 21 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.6 CCS[PbH2]SCC S550000 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.6 FCCCCCBr CBR02103 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.6 NCCOCCN CDS000024 [1,0,0,0,0,0|2,1,0]=4 26 B6R0.6 NCCSCCO S449539 [1,0,0,0,0,0|2,0,0]=3 27 B8R0.1 CCCC(O)CCCO S838322 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.1 CCCCC(=O)CCC S456489 [0,1,0,0,0,0|2,0,0]=3 29 B8R0.1 CCCCN(C)CCN PH014575 [0,1,0,0,0,0|3,0,0]=4 30 B8R0.1 CCCCN(C)CCO PH017931 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.1 CCCNC(=O)NCC S805858 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.1 CCCNC(=O)OCC S361909 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.4 C(=C/CCCO)\CCI T166286 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.4 C(=C\CCCO)\CCI T166227 [0,1,0,0,0,0|3,0,0]=4 35 B8R0.4 CCCCCCCSC S570729 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.4 CCCCCCC[Hg]Cl S572500 [0,1,0,0,0,0|3,0,0]=4 37 B8R0.4 CCCCCSCCO S357928 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.4 CCCCNCCC#N S399493 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.4 CCCCNCCCC S367869 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.4 CCCCNCCCC S503894 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.4 CCCCNCCCC S566152 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.4 CCCSSSCCC CDS017270 [0,1,0,0,0,0|0,0,0]=1 43 B8R0.4 CCNCCCCCO PH007898 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.4 COCCCNCCO OTV000453 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.4 CSCCCCCCO S931667 [0,1,0,0,0,0|3,0,0]=4 46 B8R0.4 CSCCCCCSC S375896 [0,1,0,0,0,0|3,0,0]=4 47 B8R0.4 NCCCOCCCN PH000107 [0,1,0,0,0,0|2,1,0]=4 48 B8R0.4 OCCCNCCCO PH010217 [0,1,0,0,0,0|3,0,0]=4 49 B8R0.4 [NH2+](CCCC)CCCC S348880 [0,1,0,0,0,0|2,0,0]=3 50 B8R0.6 CCC(C)CNCCO S393967 [0,1,0,0,0,0|3,0,0]=4 51 B8R0.6 CCCCSC(C)CC S570613 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.6 CCOCCC(O)CC S347981 [0,1,0,0,0,0|3,0,0]=4 53 B8R0.7 CC(C)CCCCCN CDS001505 [0,1,0,0,0,0|3,0,0]=4 54 B8R0.7 CC(C)CCNCCO S393983 [0,1,0,0,0,0|3,0,0]=4 55 B8R0.7 CCCCCCC(C)C S430935 [0,1,0,0,0,0|2,0,0]=3 56 B8R0.7 CCCCCCC(C)Cl S564516 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.7 CCCCSCC(C)C S570567 [0,1,0,0,0,0|1,0,0]=2 58 B8R1.2 CCC1=NCCCS1 PH008217 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.2 CCC1CNCCN1 CBR00969 [0,0,0,1,0,0|3,0,0]=4 60 B8R1.2 CCC1CNCCO1 CDS009046 [0,0,0,1,0,0|2,1,0]=4 61 B8R1.2 CCC1NCCCS1 T149683 [0,0,0,1,0,0|2,0,0]=3 62 B8R1.2 COC1CCCNC1 CDS007978 [0,0,0,1,0,0|3,0,0]=4 63 B8R1.2 NCC1CCCCO1 CDS006458 [0,0,0,1,0,0|2,1,0]=4 64 B8R1.2 NCC1CCCCO1 CDS006719 [0,0,0,1,0,0|2,1,0]=4 65 B8R1.2 NCC1CCCNC1 CDS013586 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.2 OCC1CCCOC1 CDS015486 [0,0,0,1,0,0|2,1,0]=4 67 B8R1.2 SCC1CCCCC1 CDS020661 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.5 CC1CC=CCC1C T152838 [0,0,0,1,0,0|2,0,0]=3 69 B8R1.8 CCCC1=NCCO1 S396397 [0,0,0,1,0,0|2,1,0]=4 70 B8R1.8 CCCC1C=CCC1 R289795 [0,0,0,1,0,0|2,0,1]=4 71 B8R1.8 CCCC1OCCO1 S364665 [0,0,0,1,0,0|2,1,0]=4 72 B8R1.8 CCNC1CCCC1 CBR00868 [0,0,0,1,0,0|3,0,0]=4 73 B8R1.8 ClCCN1CCCC1 CDS008148 [0,0,0,1,0,0|3,0,0]=4 74 B8R1.8 NCCC1CCCC1 CDS008185 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.8 NCCC1CCCC1 T175072 [0,0,0,1,0,0|3,0,0]=4 76 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|3,0,0]=4 77 B8R1.36 CNCCNC1CC1 CDS009110 [0,0,0,1,0,0|3,0,0]=4 78 B8R1.49 C1=CCOCCCC1 T177512 [0,0,0,1,0,0|3,0,0]=4 79 B5R0.2 C#CCSCC R436380 [2,0,0,0,0,0|0,0,2]=4 80 B5R0.2 C=CCSCC S620327 [2,0,0,0,0,0|0,0,2]=4 81 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|1,0,0]=3 82 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 84 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|0,1,0]=3 85 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|1,1,0]=4 87 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,0,0]=3 88 B5R0.2 CNCCCBr PH013730 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.3 C=CCSC(C)CC S366307 [1,1,0,0,0,0|0,0,2]=4 92 B7R0.3 CCCCC(N)CC CDS021471 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.3 CCCN[C@H](C)CO PH014618 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.3 CCCSC(C)CC S570672 [1,1,0,0,0,0|0,0,0]=2 96 B7R0.3 CCSCC(O)CO R161446 [1,1,0,0,0,0|2,0,0]=4 97 B7R0.3 CCSCC(O)CO S327050 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.3 CCSCS(=O)CC S697834 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.4 CC(O)CNCCN S438324 [1,1,0,0,0,0|2,0,0]=4 102 B7R0.4 CC(O)CNCCO S361372 [1,1,0,0,0,0|2,0,0]=4 103 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.4 CCCCCC(C)Cl CDS000285 [1,1,0,0,0,0|1,0,0]=3 107 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|1,0,0]=3 109 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|0,0,0]=2 110 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.7 CCCC(Cl)CCC S563323 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.7 CCCC(S)CCO CDS001520 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.7 CCCS(=O)CCC S440973 [1,1,0,0,0,0|0,0,1]=3 114 B7R0.7 CCSC(=O)SCC S189634 [1,1,0,0,0,0|2,0,0]=4 115 B9R0.5 CCCCCC(=O)CCC S411825 [0,2,0,0,0,0|2,0,0]=4 116 B9R0.5 CCCCCC(C)CCC S431648 [0,2,0,0,0,0|2,0,0]=4 117 B9R0.5 CCCCCC(C)CCN PH007332 [0,2,0,0,0,0|2,0,0]=4 118 B9R0.5 CCCCNC(=O)CCC EME00389 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.5 CCCCOC(C)OCC S240214 [0,2,0,0,0,0|1,1,0]=4 120 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|2,0,0]=4 121 B9R0.8 CCCCC(O)C(C)CC S417467 [0,2,0,0,0,0|2,0,0]=4 122 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [0,2,0,0,0,0|1,1,0]=4 123 B9R0.18 CCCNC(=S)NCCC S521264 [0,2,0,0,0,0|2,0,0]=4 124 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|2,0,0]=4 125 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,2,0,0,0,0|2,0,0]=4 126 B9R0.2 CCCCCCCC(C)Br S438758 [0,2,0,0,0,0|2,0,0]=4 127 B9R0.2 CCCNOCCC(=O)C S581321 [0,2,0,0,0,0|1,1,0]=4 128 B9R0.45 CCCCCCCCNC CDS003222 [0,2,0,0,0,0|2,0,0]=4 129 B9R0.45 CCCCCCCCON PH014161 [0,2,0,0,0,0|2,0,0]=4 130 B9R0.45 CCCCCCCC[Hg]Cl S572551 [0,2,0,0,0,0|2,0,0]=4 131 B9R0.45 CCCCCCSCCO S362344 [0,2,0,0,0,0|2,0,0]=4 132 B9R0.45 CCCCCNCCCC OTV000733 [0,2,0,0,0,0|2,0,0]=4 133 B9R0.45 CCCCNCCCCO PH011467 [0,2,0,0,0,0|2,0,0]=4 134 B9R0.45 CCCSCCSCCC S347841 [0,2,0,0,0,0|0,0,0]=2 135 B9R0.45 CCNCC#CCNCC S388424 [0,2,0,0,0,0|2,0,0]=4 136 B9R0.45 CCSCCCCSCC S347833 [0,2,0,0,0,0|2,0,0]=4 137 B9R0.45 CSCCCCCCSC S347825 [0,2,0,0,0,0|2,0,0]=4 138 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [0,2,0,0,0,0|2,0,0]=4 139 B9R0.46 CCCCOCC(O)CCl R345563 [0,2,0,0,0,0|1,1,0]=4 140 B9R0.46 CCCCOCC(O)CO PH010017 [0,2,0,0,0,0|1,1,0]=4 141 B9R0.1 CCC(C)CCCC(C)C S765406 [0,2,0,0,0,0|2,0,0]=4 142 B9R0.47 CCCCCC(O)C(C)C S431656 [0,2,0,0,0,0|2,0,0]=4 143 B7R1.1 BrCC1CCCC1 CDS005521 [1,0,0,1,0,0|2,0,0]=4 144 B7R1.1 BrCC1CCCO1 CDS001200 [1,0,0,1,0,0|1,1,0]=4 145 B7R1.1 CCC1C=CCC1 S416223 [1,0,0,1,0,0|1,0,1]=4 146 B7R1.1 CNC1CCCC1 CDS004583 [1,0,0,1,0,0|2,0,0]=4 147 B7R1.1 NCC1CCCC1 SYX00193 [1,0,0,1,0,0|2,0,0]=4 148 B7R1.1 OCC1CCCN1 CDS000339 [1,0,0,1,0,0|2,0,0]=4 149 B7R1.3 BrC1CCSCC1 CBR02203 [1,0,0,1,0,0|2,0,0]=4 150 B7R1.3 CC1CNCCO1 CDS022716 [1,0,0,1,0,0|2,0,0]=4 151 B7R1.3 CC1NCCCS1 T149675 [1,0,0,1,0,0|2,0,0]=4 152 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|2,0,0]=4 153 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|2,0,0]=4 154 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|2,0,0]=4 155 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,1,0,0|1,1,0]=4 156 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,1,0,0|2,0,0]=4 157 B7R1.3 OC1CCCSC1 S461172 [1,0,0,1,0,0|1,0,0]=3 158 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|1,0,0]=3 159 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|2,0,0]=4 160 B7R1.6 NCCC1CCC1 CBR02277 [1,0,0,1,0,0|2,0,0]=4 161 B7R1.7 CCCNC1CC1 CBR00141 [1,0,0,1,0,0|1,0,0]=3 162 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|2,0,0]=4 163 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|1,1,0]=4 164 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,1,0,0|1,0,0]=3 165 B9R1.7 CCCN1CCC(C1)N CBR01729 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.8 BrCCC1CCCCN1 CBR00714 [0,1,0,1,0,0|2,0,0]=4 167 B9R1.8 CCCC1=NCCCS1 PH000354 [0,1,0,1,0,0|1,0,0]=3 168 B9R1.8 CCCC1COCCN1 CBR00294 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.8 CCCC1NCCCS1 T149691 [0,1,0,1,0,0|1,0,0]=3 170 B9R1.8 CCOC1CCCCO1 S359033 [0,1,0,1,0,0|1,1,0]=4 171 B9R1.8 CNCC1CCCCO1 CDS005693 [0,1,0,1,0,0|1,1,0]=4 172 B9R1.8 COCC1CCCCN1 CDS005671 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.8 N1CCC(CC1)CCC S409944 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.8 NCCC1CCCCC1 CDS013643 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.8 NCCC1CCCOC1 CDS009278 [0,1,0,1,0,0|1,1,0]=4 176 B9R1.8 OCCC1CCCCO1 T177393 [0,1,0,1,0,0|1,1,0]=4 177 B9R1.12 CCCCC1=NCCS1 PH008233 [0,1,0,1,0,0|2,0,0]=4 178 B9R1.12 CCCNC1CCCC1 CBR00869 [0,1,0,1,0,0|2,0,0]=4 179 B9R1.12 NCCCC1CCCC1 CBR01730 [0,1,0,1,0,0|2,0,0]=4 180 B9R1.12 NCCCN1CCCC1 CDS003189 [0,1,0,1,0,0|2,0,0]=4 181 B9R1.15 CC[C@@H]1CNCCN1C PH018883 [0,1,0,1,0,0|2,0,0]=4 182 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [0,1,0,1,0,0|2,0,0]=4 183 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [0,1,0,1,0,0|2,0,0]=4 184 B9R1.27 N1CC(C(C1C)CC)C S511501 [0,1,0,1,0,0|2,0,0]=4 185 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,1,0,0|2,0,0]=4 186 B9R1.50 BrC1CCCCCCC1 PH011377 [0,1,0,1,0,0|2,0,0]=4 187 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|1,1,0]=4 188 B9R1.90 CCC1NC(=O)C1CC T173827 [0,1,0,1,0,0|2,0,0]=4 189 B9R1.134 CCCC1(CCCC1)O S416991 [0,1,0,1,0,0|2,0,0]=4 190 B9R1.134 CCCC1(NCCS1)C T149454 [0,1,0,1,0,0|2,0,0]=4 191 B9R1.83 C(=C/C1CC1)\CCOC T183911 [0,1,0,1,0,0|2,0,0]=4 192 B9R1.89 CCC1CCCNCC1 CBR01788 [0,1,0,1,0,0|2,0,0]=4 193 B9R1.89 CCN1CCCNCC1 CBR02337 [0,1,0,1,0,0|2,0,0]=4 194 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,1,0,0|2,0,0]=4 195 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,1,0,1,0,0|2,0,0]=4 196 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,1,0,0|2,0,0]=4 197 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,1,0,0|2,0,0]=4 198 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,1,0,0|2,0,0]=4 199 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,1,0,0|2,0,0]=4 200 B9R1.118 CCC1(CCCCC1)O S408468 [0,1,0,1,0,0|2,0,0]=4 201 B9R1.118 CCC1(CCCNC1)O CBR00014 [0,1,0,1,0,0|2,0,0]=4 202 B9R1.6 CC(C)C1CCCCN1 PH003734 [0,1,0,1,0,0|2,0,0]=4 203 B9R1.6 CC(O)C1C=CCCC1 T181412 [0,1,0,1,0,0|2,0,0]=4 204 B9R1.13 CC(C)CC1CCCN1 CDS005695 [0,1,0,1,0,0|2,0,0]=4 205 B9R1.13 CC(N)CN1CCCC1 CBR01743 [0,1,0,1,0,0|2,0,0]=4 206 B9R1.13 CC(O)CN1CCCC1 S370576 [0,1,0,1,0,0|2,0,0]=4 207 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,1,0,0|2,0,0]=4 208 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|1,1,0]=4 209 B9R2.68 C1C[C@H]2CNC[C@@H]1C2 CBR01679 [0,0,0,2,0,0|2,0,0]=4 210 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,2,0,0|2,0,0]=4 211 B9R2.2 C1COC(C1)C2CC2 T166189 [0,0,0,2,0,0|1,1,0]=4 212 B9R2.3 C1CC2CNCC2C1 CDS020018 [0,0,0,2,0,0|2,0,0]=4