0 B9R0.2 CCCCCCCC(C)Br S438758 [0,0,0,0,0,0|1,0,3]=4 1 B9R0.2 CCCNOCCC(=O)C S581321 [0,0,0,0,0,0|2,0,2]=4 2 B9R0.2 COCCCCCC(=O)O CBR00492 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.4 C#CCCCCC=CC T304468 [1,0,0,0,0,0|0,0,3]=4 4 B8R0.4 C(=C/CCCCCO)\C T264652 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.4 CCCCCCCSC S570729 [1,0,0,0,0,0|1,0,2]=4 6 B8R0.4 CCCCCCC[Hg]Cl S572500 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.4 CSCCCCCCO S931667 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.4 CSCCCCCSC S375896 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,0,0,0,0,0|1,0,2]=4 11 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.7 CC(=CCCCCBr)C PH009497 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.7 CC(=O)NCCCCN CDS021099 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.7 CC(C)CCCCCN CDS001505 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.7 CCCCCCC(C)C S430935 [1,0,0,0,0,0|1,0,2]=4 16 B8R0.7 CCCCCCC(C)Cl S564516 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.7 CCCCOCC(=O)O CDS008145 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.7 CCCC[Hg]OC(=O)C S814512 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|2,0,1]=4 21 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,0,0,0,0|2,0,1]=4 22 B8R0.7 CN(C)CCCCCN CDS002923 [1,0,0,0,0,0|3,0,0]=4 23 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,0,0,0,0,0|2,0,0]=3 24 B8R0.7 NCCCCCC(=O)N CDS015235 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.7 NCCSCCC(=O)O PH011733 [1,0,0,0,0,0|3,0,0]=4 26 B8R0.7 O=C(O)CCNCCO S888699 [1,0,0,0,0,0|3,0,0]=4 27 B8R0.7 O=C(O)CCOCCO CDS021155 [1,0,0,0,0,0|3,0,0]=4 28 B10R0.3 CC(C)CCCC(C)CC=O CDS014268 [0,1,0,0,0,0|2,0,1]=4 29 B10R0.4 C=COCCCCCC(C)C S399728 [0,1,0,0,0,0|1,0,1]=3 30 B10R0.4 CC(=CCCCCCCBr)C S793051 [0,1,0,0,0,0|2,0,1]=4 31 B10R0.4 CCCCCCCCC(=O)N S595268 [0,1,0,0,0,0|1,0,2]=4 32 B10R0.4 CCCCCCCNC(=O)C R704377 [0,1,0,0,0,0|0,0,2]=3 33 B10R0.4 CCCCCCCNC(=O)N S516643 [0,1,0,0,0,0|1,0,2]=4 34 B10R0.4 COCCOCCOC(=O)C S705659 [0,1,0,0,0,0|2,0,1]=4 35 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [0,1,0,0,0,0|0,0,2]=3 36 B10R0.74 CCCCCCCC(=O)CC S544043 [0,1,0,0,0,0|0,0,2]=3 37 B10R0.74 CCCCCCCC(=O)NO CDS000528 [0,1,0,0,0,0|1,0,2]=4 38 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [0,1,0,0,0,0|1,0,2]=4 39 B10R0.74 CCCCCCNC(=O)NC S892793 [0,1,0,0,0,0|1,0,2]=4 40 B10R0.74 CCCCCCOC(=O)CCl OTV000847 [0,1,0,0,0,0|1,0,2]=4 41 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,1,0,0,0,0|2,0,1]=4 42 B10R0.97 CC(=O)NCSCCC(=O)O CDS005207 [0,1,0,0,0,0|3,0,0]=4 43 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,0,0,1,0,0|1,0,2]=4 44 B10R1.16 C=CCCC1CCC(=O)C1 T221252 [0,0,0,1,0,0|0,0,0]=1 45 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,0,0,1,0,0|0,0,2]=3 46 B10R1.18 CC(=O)CN1CCCCC1 R433675 [0,0,0,1,0,0|1,0,2]=4 47 B10R1.18 CC(=O)NC1CCCCC1 PH004244 [0,0,0,1,0,0|1,0,2]=4 48 B10R1.18 NC(=O)CC1CCCCN1 CDS022187 [0,0,0,1,0,0|2,0,1]=4 49 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,0,0,1,0,0|2,0,1]=4 50 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [0,0,0,1,0,0|2,0,1]=4 51 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,0,0,1,0,0|1,0,1]=3 52 B10R1.61 NC(=O)C1CCCNC1=O PH007029 [0,0,0,1,0,0|3,0,0]=4 53 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,0,0,1,0,0|2,0,1]=4 54 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,0,0,1,0,0|2,0,1]=4 55 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [0,0,0,1,0,0|2,0,0]=3 56 B10R1.61 O=C(O)C1CCCNC1=O CBR01770 [0,0,0,1,0,0|3,0,0]=4 57 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,0,0,1,0,0|2,0,1]=4 58 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,0,0,1,0,0|1,0,0]=2 59 B10R1.64 CC(=O)OC1CCC=C1O PH001829 [0,0,0,1,0,0|2,0,1]=4 60 B10R1.64 CN(C)CC1CCCC1=O PH018698 [0,0,0,1,0,0|3,0,0]=4 61 B10R1.64 CN(C)CC1CCCC1=O S235504 [0,0,0,1,0,0|3,0,0]=4 62 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,0,0,1,0,0|2,0,1]=4 63 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,0,0,1,0,0|2,0,1]=4 64 B10R1.64 O=C(O)CN1CCCC1=O PH009795 [0,0,0,1,0,0|3,0,0]=4 65 B10R1.66 CC(=O)CCN1C=CC=N1 S533009 [0,0,0,1,0,0|2,0,1]=4 66 B10R1.78 C=C1C=CC=CCCCC1 T211605 [0,0,0,1,0,0|1,0,2]=4 67 B10R1.78 O=C1C=CC=CCCCC1 T211648 [0,0,0,1,0,0|0,0,2]=3 68 B10R1.78 O=C1C=CCCCCCC1 L169854 [0,0,0,1,0,0|0,0,2]=3 69 B10R1.133 C=CCN1CCCS1(=O)=O T282871 [0,0,0,1,0,0|3,0,0]=4 70 B7R0.1 C/C=C\CCCCO S310700 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.1 C=CCCCCCO S303445 [2,0,0,0,0,0|0,0,1]=3 72 B7R0.1 CCCCCC[Hg]Cl S572519 [2,0,0,0,0,0|2,0,0]=4 73 B7R0.1 CNCCCCCO PH007838 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.1 COCCCCCO PH003271 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.4 C=CCCOC(=O)C S510343 [2,0,0,0,0,0|1,0,0]=3 76 B7R0.4 C=CCOCC(=O)O CDS023318 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.4 CC(=O)NCCCO OTV000276 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.4 CC(=O)OCCCS S786683 [2,0,0,0,0,0|2,0,0]=4 79 B7R0.4 CCC/C=C/C(=O)C CDS001219 [2,0,0,0,0,0|0,0,2]=4 80 B7R0.4 CCCCCC(=N)N CBR01197 [2,0,0,0,0,0|2,0,0]=4 81 B7R0.4 CCCCCC(C)Cl CDS000285 [2,0,0,0,0,0|1,0,1]=4 82 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|2,0,0]=4 84 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|2,0,0]=4 86 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|2,0,0]=4 87 B7R0.4 CSCCOC(=O)C S375721 [2,0,0,0,0,0|2,0,0]=4 88 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|2,0,0]=4 89 B9R0.5 C=CCC(O)CCCCC S417475 [1,1,0,0,0,0|0,0,1]=3 90 B9R0.18 C=CCCC(=O)CCC=C T272388 [1,1,0,0,0,0|0,0,2]=4 91 B9R0.45 C(=C/CCCC=C)\CC=C S434698 [1,1,0,0,0,0|0,0,2]=4 92 B9R0.45 C(=O)NCCCCNC=O S11631 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.45 N#CCCCCCCC=O PH008272 [1,1,0,0,0,0|0,0,2]=4 94 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [1,1,0,0,0,0|0,0,2]=4 95 B9R0.4 CCCCC(=O)CC(=O)C S839590 [1,1,0,0,0,0|0,0,2]=4 96 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [1,1,0,0,0,0|2,0,0]=4 99 B11R0.30 CC(=O)NCCCCCC(=O)O PH010928 [0,2,0,0,0,0|1,0,0]=3 100 B11R0.30 N=C(N)NCCCCCC(=O)O S787256 [0,2,0,0,0,0|2,0,0]=4 101 B11R0.42 CCCCCCCC(=O)C(C)C S561193 [0,2,0,0,0,0|0,0,2]=4 102 B11R0.148 C(=O)CCCCCCOC(=O)C T168823 [0,2,0,0,0,0|0,0,1]=3 103 B11R0.148 CCCCCC#CCCC(=O)C S884901 [0,2,0,0,0,0|0,0,2]=4 104 B11R0.4 CCCCCCCC(=O)CCC CDS001481 [0,2,0,0,0,0|0,0,2]=4 105 B11R0.4 CCCCCCCC(=O)OCCl PH007966 [0,2,0,0,0,0|0,0,2]=4 106 B11R0.4 CCOC(=O)CCCCCCO R174513 [0,2,0,0,0,0|1,0,1]=4 107 B11R0.125 C=CCCCCC(C)(C)C(=O)O PH002547 [0,2,0,0,0,0|1,0,0]=3 108 B11R0.85 C=C(C)CCC(O)CCC(=C)C S312177 [0,2,0,0,0,0|1,0,0]=3 109 B11R0.85 CC(=O)OCC(C)CCC(=O)O PH015210 [0,2,0,0,0,0|2,0,0]=4 110 B11R0.85 CC(CCC(=O)O)CCC(=O)O PH008911 [0,2,0,0,0,0|2,0,0]=4 111 B11R0.85 NC(CCC(=O)O)CCC(=O)O PH007833 [0,2,0,0,0,0|2,0,0]=4 112 B9R1.5 O=C1CCCCCC1=O PH003588 [1,0,0,1,0,0|1,0,0]=3 113 B9R1.8 C=CCC1COCCO1 PH007722 [1,0,0,1,0,0|2,0,0]=4 114 B9R1.12 C=CCCN1CCCC1 S342858 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.12 O=CCCC1CCCC1 CDS023037 [1,0,0,1,0,0|0,0,2]=4 116 B9R1.33 C=CCC1CCOC1=O T230685 [1,0,0,1,0,0|1,0,0]=3 117 B9R1.50 O=C1C=CCCC=CC1 T182001 [1,0,0,1,0,0|0,0,2]=4 118 B9R1.50 O=C1C=CCCCC=C1 T168912 [1,0,0,1,0,0|0,0,2]=4 119 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,2]=4 120 B9R1.2 C=CC1CCCC(=O)O1 T220795 [1,0,0,1,0,0|1,0,0]=3 121 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|0,0,1]=3 122 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [1,0,0,1,0,0|1,0,1]=4 123 B9R1.6 CC(O)C1C=CCCC1 T181412 [1,0,0,1,0,0|0,0,2]=4 124 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|2,0,0]=4 125 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|2,0,0]=4 126 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,1,0,0|0,0,1]=3 127 B9R1.13 CC(=O)CC1OCCO1 S561088 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [1,0,0,1,0,0|1,0,1]=4 129 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [1,0,0,1,0,0|1,0,1]=4 130 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [1,0,0,1,0,0|0,0,2]=4 132 B11R1.90 O=C(O)CCC1NCCC1=O R150029 [0,1,0,1,0,0|2,0,0]=4 133 B11R1.90 O=C(O)CCN1CCCC1=O CBR01629 [0,1,0,1,0,0|2,0,0]=4 134 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,1,0,1,0,0|1,0,0]=3 135 B11R1.86 CC(=O)CN1CCCCC1C R433667 [0,1,0,1,0,0|0,0,2]=4 136 B11R1.91 C1(C=CCC=C1)COC(=O)C T175498 [0,1,0,1,0,0|0,0,2]=4 137 B11R1.91 CC(=O)CCN1CCCCC1 S429961 [0,1,0,1,0,0|0,0,2]=4 138 B11R1.91 CC(=O)NCC1CCCNC1 CBR01926 [0,1,0,1,0,0|1,0,1]=4 139 B11R1.91 CC(=O)OCC1CCCCO1 S364959 [0,1,0,1,0,0|1,0,1]=4 140 B11R1.101 O=C1C=CCCCCCCC1 T231835 [0,1,0,1,0,0|0,0,2]=4 141 B11R1.101 O=C1CCC=CCCCCC1 S939781 [0,1,0,1,0,0|0,0,0]=2 142 B11R1.101 O=C1CCCCCCCCN1 S929964 [0,1,0,1,0,0|0,0,2]=4 143 B11R1.105 C=C1CCCC1C[N+](C)(C)C S80188 [0,1,0,1,0,0|2,0,0]=4 144 B11R1.213 C=CCNC1CCS(=O)(=O)C1 PH011897 [0,1,0,1,0,0|2,0,0]=4 145 B11R1.75 CC(=O)CCC1CCC(=O)C1 T242535 [0,1,0,1,0,0|0,0,1]=3 146 B11R1.75 O=C(O)CCC1CCC(=O)N1 PH009802 [0,1,0,1,0,0|2,0,0]=4 147 B11R1.313 CC(=O)CC1CCC(C1=O)C T214094 [0,1,0,1,0,0|1,0,0]=3 148 B11R1.25 COC(=O)CCC1CCCC1 EME00045 [0,1,0,1,0,0|0,0,2]=4 149 B11R1.222 COC(=O)C1CCCCC1O S764612 [0,1,0,1,0,0|1,0,1]=4 150 B11R1.222 COC(=O)C1CSCCC1=O T162191 [0,1,0,1,0,0|2,0,0]=4 151 B11R1.228 COC(=O)CC1CCCC1=O T177318 [0,1,0,1,0,0|1,0,0]=3 152 B11R1.36 CC(=O)C(C)C1CCCCC1 S497606 [0,1,0,1,0,0|0,0,2]=4 153 B11R1.36 NC(C(=O)O)C1C=CCCC1 PH000749 [0,1,0,1,0,0|1,0,0]=3 154 B11R1.178 CC(=O)N1CCCC1C(=O)N S776475 [0,1,0,1,0,0|2,0,0]=4 155 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,1,0,1,0,0|2,0,0]=4 156 B11R1.740 O=C(O)CC1CC1CC(=O)O R154652 [0,1,0,1,0,0|2,0,0]=4 157 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|0,0,2]=4 158 B11R2.678 O=C1CC2CCCC(C1)C2 T293415 [0,0,0,2,0,0|0,0,2]=4 159 B11R2.1 O=C1CCC2C1CCCC2 T181331 [0,0,0,2,0,0|0,0,2]=4 160 B11R2.1 O=C1NN=C2C1CCCC2 R448818 [0,0,0,2,0,0|2,0,0]=4 161 B11R2.1 [C@@H]12CCCC[C@@H]1C(=O)CC2 T181420 [0,0,0,2,0,0|0,0,2]=4 162 B11R2.10 O=C1C=C2CCCCC2C1 S58549 [0,0,0,2,0,0|0,0,2]=4 163 B11R2.10 [C@H]12C=CC=C[C@H]1CC(=O)C2 T183474 [0,0,0,2,0,0|0,0,2]=4 164 B11R2.66 [C@H]12C=C(C[C@H]1C(=O)CC2)C T227854 [0,0,0,2,0,0|2,0,0]=4 165 B11R2.67 O=C1CCC2N1C(=O)CC2 PH000303 [0,0,0,2,0,0|2,0,0]=4 166 B11R2.59 O=S1(=O)C=C2C1CCCC2 T163414 [0,0,0,2,0,0|2,0,0]=4 167 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,2,0,0|0,0,2]=4 168 B11R2.845 C1(CC2C=CC1C2)[N+](=O)[O-] T240826 [0,0,0,2,0,0|2,0,0]=4 169 B11R2.845 CC(=O)C1CC2C=CC1C2 PH000673 [0,0,0,2,0,0|0,0,0]=2 170 B11R2.845 CC(=O)C1CC2CCC1C2 S240249 [0,0,0,2,0,0|0,0,2]=4 171 B11R2.845 O=C(O)C1CC2C=CC1C2 S181285 [0,0,0,2,0,0|1,0,0]=3 172 B11R2.845 [C@@H]12C=C[C@@H](C1)[C@H](C2)C(=O)O S662321 [0,0,0,2,0,0|1,0,0]=3 173 B11R2.135 [C@H]12CCCCC(=C)C[C@H]1C2 T179760 [0,0,0,2,0,0|1,0,1]=4 174 B11R2.135 [C@H]12CCCCC(=O)C[C@H]1C2 T179965 [0,0,0,2,0,0|0,0,2]=4 175 B11R2.432 CN1C2CCC1CC(=O)C2 S439436 [0,0,0,2,0,0|1,0,1]=4 176 B11R2.111 O=C1C=CCC2CC2CC1 T198935 [0,0,0,2,0,0|0,0,2]=4 177 B11R2.513 [C@@H]12CCCCCC(=O)C1C2 T172456 [0,0,0,2,0,0|0,0,2]=4 178 B11R2.513 [C@@H]12CCCCCC(=O)[C@@H]1C2 T172480 [0,0,0,2,0,0|0,0,2]=4 179 B11R2.61 O=C1CC=C2CCC2CC1 T181900 [0,0,0,2,0,0|0,0,0]=2 180 B11R2.61 [C@H]12C=CC(=O)CCC1CC2 T182117 [0,0,0,2,0,0|0,0,2]=4