0 B9R0.2 C=C(Cl)CNCCCOC PH008765 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [0,0,0,0,0,0|0,0,2]=2 2 B9R0.2 CCCCCCCC(C)Br S438758 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.2 CCCNOCCC(=O)C S581321 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.2 COCCCCCC(=O)O CBR00492 [0,0,0,0,0,0|1,0,0]=1 5 B8R0.4 C#CCCCCCCO SYX00205 [1,0,0,0,0,0|0,0,3]=4 6 B8R0.4 C(=C/CCCCCO)\C T264652 [1,0,0,0,0,0|0,0,3]=4 7 B8R0.4 C(=O)NCCOCCO S405213 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.4 CC#CCCCCCO T264709 [1,0,0,0,0,0|0,0,3]=4 9 B8R0.4 CCCCCCCSC S570729 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.4 CCCCCCC[Hg]Cl S572500 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.4 CCCCCSCCO S357928 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.4 CCCCNCCC#N S399493 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.4 CCCCNCCCC S367869 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.4 CCCCNCCCC S503894 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.4 CCCCNCCCC S566152 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.4 CCNCCCCCO PH007898 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.4 COCCCNCCO OTV000453 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.4 CSCCCCCCO S931667 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.4 CSCCCCCSC S375896 [1,0,0,0,0,0|3,0,0]=4 20 B8R0.4 OCCCNCCCO PH010217 [1,0,0,0,0,0|2,0,1]=4 21 B8R0.4 [NH2+](CCCC)CCCC S348880 [1,0,0,0,0,0|2,0,1]=4 22 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,0,0,0,0|1,0,2]=4 23 B8R0.7 CC(=O)NCCCCN CDS021099 [1,0,0,0,0,0|3,0,0]=4 24 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,0,0,0,0,0|0,0,2]=3 25 B8R0.7 CCCCCCC(C)C S430935 [1,0,0,0,0,0|2,0,1]=4 26 B8R0.7 CCCCCCC(C)Cl S564516 [1,0,0,0,0,0|2,0,1]=4 27 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,0,0,0,0,0|2,0,0]=3 28 B8R0.7 CCCCOCC(=O)O CDS008145 [1,0,0,0,0,0|1,0,0]=2 29 B8R0.7 CCCC[Hg]OC(=O)C S814512 [1,0,0,0,0,0|3,0,0]=4 30 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|1,0,0]=2 31 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,0,0,0,0|1,0,0]=2 32 B8R0.7 N#CCCNCC(=O)O R436143 [1,0,0,0,0,0|2,0,1]=4 33 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,0,0,0,0,0|2,0,0]=3 34 B8R0.7 NCCCCCC(=O)N CDS015235 [1,0,0,0,0,0|2,0,0]=3 35 B8R0.7 NCCSCCC(=O)O PH011733 [1,0,0,0,0,0|2,0,0]=3 36 B8R0.7 O=C(O)CCNCCO S888699 [1,0,0,0,0,0|2,0,0]=3 37 B8R0.7 O=C(O)CCOCCO CDS021155 [1,0,0,0,0,0|2,0,0]=3 38 B10R0.3 CCNC(=S)SCCC(=O)O S516945 [0,1,0,0,0,0|2,0,1]=4 39 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,1,0,0,0,0|1,0,1]=3 40 B10R0.3 CCOC(=S)SCCC(=O)O PH006943 [0,1,0,0,0,0|2,0,1]=4 41 B10R0.3 NCCC(=O)NCCC(=O)O PH009697 [0,1,0,0,0,0|2,0,1]=4 42 B10R0.4 CC(=CCCCCCCBr)C S793051 [0,1,0,0,0,0|2,0,1]=4 43 B10R0.4 CC(C)CCCCCCCO PH008704 [0,1,0,0,0,0|2,0,1]=4 44 B10R0.4 CCCCC/C=C/CC(=O)O CDS000243 [0,1,0,0,0,0|0,0,1]=2 45 B10R0.4 CCCCCCC#CC(=O)O S354023 [0,1,0,0,0,0|0,0,1]=2 46 B10R0.4 CCCCCCCCC(=N)N PH012190 [0,1,0,0,0,0|2,0,0]=3 47 B10R0.4 CCCCCCCCC(=O)N S595268 [0,1,0,0,0,0|1,0,0]=2 48 B10R0.4 CCCCCCCCC(C)N T151068 [0,1,0,0,0,0|2,0,1]=4 49 B10R0.4 CCCCCCCC[N+](=O)[O-] S917680 [0,1,0,0,0,0|1,0,1]=3 50 B10R0.4 CCCCCCCNC(=O)C R704377 [0,1,0,0,0,0|1,0,0]=2 51 B10R0.4 CCCCCCCNC(=O)N S516643 [0,1,0,0,0,0|1,0,0]=2 52 B10R0.4 COCCOCCOC(=O)C S705659 [0,1,0,0,0,0|3,0,0]=4 53 B10R0.6 CCCCCC(O)CC(C)C S417432 [0,1,0,0,0,0|2,0,1]=4 54 B10R0.6 CCCCNC(=O)CC(=O)C R466115 [0,1,0,0,0,0|2,0,1]=4 55 B10R0.6 CCCOCC(C)OC(=O)C S84450 [0,1,0,0,0,0|3,0,0]=4 56 B10R0.22 CCCCCCOS(=O)(=O)[O-] S617164 [0,1,0,0,0,0|2,0,1]=4 57 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [0,1,0,0,0,0|1,0,0]=2 58 B10R0.55 CSC(=S)NCCCC(=O)O PH009425 [0,1,0,0,0,0|2,0,1]=4 59 B10R0.74 CCCCCC#CC(=O)CC S128325 [0,1,0,0,0,0|1,0,2]=4 60 B10R0.74 CCCCCCCC(=O)CC S544043 [0,1,0,0,0,0|1,0,0]=2 61 B10R0.74 CCCCCCCC(=O)NO CDS000528 [0,1,0,0,0,0|0,0,0]=1 62 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [0,1,0,0,0,0|0,0,1]=2 63 B10R0.74 CCCCCCCC(O)CC CDS001495 [0,1,0,0,0,0|1,0,1]=3 64 B10R0.74 CCCCCCNC(=O)NC S892793 [0,1,0,0,0,0|2,0,0]=3 65 B10R0.74 CCCCCCOC(=O)CCl OTV000847 [0,1,0,0,0,0|2,0,0]=3 66 B10R0.74 CCCCCCOC(=S)S[K] S394122 [0,1,0,0,0,0|1,2,0]=4 67 B10R0.75 CCCCCCC(C)N(C)C S336998 [0,1,0,0,0,0|3,0,0]=4 68 B10R0.75 CCCCCCC(O)C(C)C S417424 [0,1,0,0,0,0|2,0,1]=4 69 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,1,0,0,0,0|1,0,0]=2 70 B10R0.78 C=C(C)CCC(O)COCC S312150 [0,1,0,0,0,0|3,0,0]=4 71 B10R0.78 COCNC(N)CCC(=O)O R434884 [0,1,0,0,0,0|2,0,0]=3 72 B10R0.97 CC(=O)NCSCCC(=O)O CDS005207 [0,1,0,0,0,0|2,0,1]=4 73 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,0,0,1,0,0|0,0,0]=1 74 B10R1.16 C=CCCC1CCC(=O)C1 T221252 [0,0,0,1,0,0|1,0,2]=4 75 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,0,0,1,0,0|1,0,0]=2 76 B10R1.18 CC(=O)CN1CCCCC1 R433675 [0,0,0,1,0,0|2,0,0]=3 77 B10R1.18 CC(=O)CN1CCOCC1 CDS006278 [0,0,0,1,0,0|3,0,0]=4 78 B10R1.18 CC(=O)NC1CCCCC1 PH004244 [0,0,0,1,0,0|2,0,0]=3 79 B10R1.18 CC(=O)NC1CCNCC1 CDS000127 [0,0,0,1,0,0|3,0,0]=4 80 B10R1.18 CC(C)CC1CCCCC1 S564869 [0,0,0,1,0,0|2,0,1]=4 81 B10R1.18 CC(O)CN1CCCCC1 S418854 [0,0,0,1,0,0|2,0,1]=4 82 B10R1.18 N=C(N)NC1CCCCC1 L255009 [0,0,0,1,0,0|3,0,0]=4 83 B10R1.18 N=C(N)SC1CCCCC1 S822655 [0,0,0,1,0,0|3,0,0]=4 84 B10R1.18 NC(=O)CC1CCCCN1 CDS022187 [0,0,0,1,0,0|2,0,0]=3 85 B10R1.18 NC(=O)CN1CCCCC1 OTV000055 [0,0,0,1,0,0|2,0,0]=3 86 B10R1.18 NC(=O)CN1CCNCC1 CDS002931 [0,0,0,1,0,0|3,0,0]=4 87 B10R1.18 NC(=O)NC1CCCCC1 S375047 [0,0,0,1,0,0|2,0,0]=3 88 B10R1.18 NC(=S)NC1CCCCC1 PH002195 [0,0,0,1,0,0|2,1,0]=4 89 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,0,0,1,0,0|1,0,0]=2 90 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [0,0,0,1,0,0|1,0,0]=2 91 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [0,0,0,1,0,0|1,0,0]=2 92 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [0,0,0,1,0,0|1,0,0]=2 93 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [0,0,0,1,0,0|1,0,0]=2 94 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [0,0,0,1,0,0|1,0,0]=2 95 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [0,0,0,1,0,0|1,0,0]=2 96 B10R1.18 O=C(O)CN1CCCCC1 L481130 [0,0,0,1,0,0|1,0,0]=2 97 B10R1.18 O=C(O)CN1CCOCC1 ANV00112 [0,0,0,1,0,0|2,0,0]=3 98 B10R1.18 O=C(O)CN1CCOCC1 CDS007579 [0,0,0,1,0,0|2,0,0]=3 99 B10R1.18 OB(O)CC1CCCCC1 CDS004056 [0,0,0,1,0,0|1,0,1]=3 100 B10R1.38 C[C@@]1(CCCC[C@H]1CN)O BBO000381 [0,0,0,1,0,0|2,0,1]=4 101 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,0,0,1,0,0|1,0,0]=2 102 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,0,0,1,0,0|2,0,0]=3 103 B10R1.61 CC(O)C1CCCCC1O S362417 [0,0,0,1,0,0|2,0,1]=4 104 B10R1.61 CC1=C(CCCO1)C(=O)O PH006887 [0,0,0,1,0,0|1,0,2]=4 105 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,0,0,1,0,0|0,0,2]=3 106 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,0,0,1,0,0|1,0,0]=2 107 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,0,0,1,0,0|2,0,0]=3 108 B10R1.61 N[C@H]1C=CCC[C@H]1C(=O)O BBO000684 [0,0,0,1,0,0|1,0,2]=4 109 B10R1.61 N[C@H]1CC=CC[C@@H]1C(=O)O BBO000678 [0,0,0,1,0,0|1,0,2]=4 110 B10R1.61 N[C@H]1CC=CC[C@H]1C(=O)O BBO000677 [0,0,0,1,0,0|1,0,2]=4 111 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,0,0,1,0,0|1,0,0]=2 112 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [0,0,0,1,0,0|1,0,1]=3 113 B10R1.61 O=C(O)C1CCCNC1=O CBR01770 [0,0,0,1,0,0|2,0,1]=4 114 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,0,0,1,0,0|1,0,0]=2 115 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,0,0,1,0,0|2,0,1]=4 116 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,0,0,1,0,0|1,0,0]=2 117 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,0,0,1,0,0|1,0,0]=2 118 B10R1.64 O=C(O)CN1CCCC1=O PH009795 [0,0,0,1,0,0|2,0,1]=4 119 B10R1.66 O=C(O)C/N=C/1\CCCN1 R101699 [0,0,0,1,0,0|2,0,1]=4 120 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [0,0,0,1,0,0|1,0,0]=2 121 B10R1.66 O=C(O)CCN1CCCO1 CBR00808 [0,0,0,1,0,0|2,0,0]=3 122 B10R1.78 CC1CCCCCCCC1 T187364 [0,0,0,1,0,0|2,0,1]=4 123 B10R1.78 O=C1C=CCCCCCC1 L169854 [0,0,0,1,0,0|1,0,1]=3 124 B10R1.348 NC(=S)N1CCCCCC1 CBR01182 [0,0,0,1,0,0|2,1,0]=4 125 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,0,0,1,0,0|0,0,2]=3 126 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [0,0,0,1,0,0|1,0,1]=3 127 B7R0.1 C(=O)NCCCOC S363286 [2,0,0,0,0,0|2,0,0]=4 128 B7R0.1 C/C=C\CCCCO S310700 [2,0,0,0,0,0|0,0,2]=4 129 B7R0.1 C=CCCCCCO S303445 [2,0,0,0,0,0|0,0,2]=4 130 B7R0.1 CCCCCC[Hg]Cl S572519 [2,0,0,0,0,0|2,0,0]=4 131 B7R0.1 CCCCCON=O CDS000385 [2,0,0,0,0,0|2,0,0]=4 132 B7R0.1 CCCCSCCC S367192 [2,0,0,0,0,0|1,0,1]=4 133 B7R0.1 CCCCSCCO S527408 [2,0,0,0,0,0|1,0,0]=3 134 B7R0.1 CCCOCCCN CDS000217 [2,0,0,0,0,0|2,0,0]=4 135 B7R0.1 CNCCCCCO PH007838 [2,0,0,0,0,0|1,0,0]=3 136 B7R0.1 CNCCNCCO S522449 [2,0,0,0,0,0|2,0,0]=4 137 B7R0.1 COCCCCCO PH003271 [2,0,0,0,0,0|1,0,0]=3 138 B7R0.1 COCCSCCO PH010752 [2,0,0,0,0,0|2,0,0]=4 139 B7R0.1 NCCCNCCO S446831 [2,0,0,0,0,0|2,0,0]=4 140 B7R0.1 NCCNCCCO CDS000635 [2,0,0,0,0,0|2,0,0]=4 141 B7R0.1 OCCCNCCO S408409 [2,0,0,0,0,0|2,0,0]=4 142 B7R0.4 CCCCCC(=N)N CBR01197 [2,0,0,0,0,0|2,0,0]=4 143 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|2,0,0]=4 144 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|1,0,0]=3 145 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|1,0,0]=3 146 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|1,0,0]=3 147 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|1,0,0]=3 148 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|1,0,1]=4 149 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|2,0,0]=4 150 B7R0.4 NCCNCC(=O)O CDS000144 [2,0,0,0,0,0|2,0,0]=4 151 B7R0.4 NCCOCC(=O)O T160229 [2,0,0,0,0,0|2,0,0]=4 152 B9R0.5 C=CCC(O)CCCCC S417475 [1,1,0,0,0,0|1,0,0]=3 153 B9R0.5 CCCCCC(C)CCC S431648 [1,1,0,0,0,0|1,0,1]=4 154 B9R0.5 CCCCCC(C)CCN PH007332 [1,1,0,0,0,0|1,0,1]=4 155 B9R0.45 CCCCCCCCNC CDS003222 [1,1,0,0,0,0|1,0,1]=4 156 B9R0.45 CCCCCCCCON PH014161 [1,1,0,0,0,0|0,0,1]=3 157 B9R0.45 CCCCCCCC[Hg]Cl S572551 [1,1,0,0,0,0|1,0,1]=4 158 B9R0.45 CCCCCCCN=C=S PH011071 [1,1,0,0,0,0|0,1,1]=4 159 B9R0.45 CCCCCCOCC#N S240370 [1,1,0,0,0,0|1,0,1]=4 160 B9R0.45 CCCCCCSCCO S362344 [1,1,0,0,0,0|0,0,1]=3 161 B9R0.45 CCCCCNCCC#N PH011475 [1,1,0,0,0,0|1,0,1]=4 162 B9R0.45 CCCCCNCCCC OTV000733 [1,1,0,0,0,0|1,0,1]=4 163 B9R0.45 CCCCNCCCCO PH011467 [1,1,0,0,0,0|0,0,1]=3 164 B9R0.45 CSCCCCCCSC S347825 [1,1,0,0,0,0|2,0,0]=4 165 B9R0.45 N#CCCCCCCC=O PH008272 [1,1,0,0,0,0|0,0,1]=3 166 B9R0.46 CCCCCC/C(=N/O)/C S648302 [1,1,0,0,0,0|1,0,1]=4 167 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [1,1,0,0,0,0|1,0,1]=4 168 B9R0.46 CCCCOCC(O)CO PH010017 [1,1,0,0,0,0|1,0,1]=4 169 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [1,1,0,0,0,0|1,0,1]=4 170 B9R0.4 CCCCC(=O)CC(=O)C S839590 [1,1,0,0,0,0|1,0,1]=4 171 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,1,0,0,0,0|0,0,0]=2 172 B9R0.38 CCCCCCS(=O)(=O)[O-] R426628 [1,1,0,0,0,0|1,0,1]=4 173 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [1,1,0,0,0,0|2,0,0]=4 174 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [1,1,0,0,0,0|0,0,0]=2 175 B11R0.147 CCCOC(=S)SCCC(=O)O PH007126 [0,2,0,0,0,0|1,0,1]=4 176 B11R0.2 CCCCCCC(C)CC(=O)O CDS011550 [0,2,0,0,0,0|0,0,0]=2 177 B11R0.30 CC(=O)NCCCCCC(=O)O PH010928 [0,2,0,0,0,0|0,0,1]=3 178 B11R0.30 N=C(N)NCCCCCC(=O)O S787256 [0,2,0,0,0,0|1,0,1]=4 179 B11R0.40 C=CS(=O)CCCCCCCC R395390 [0,2,0,0,0,0|2,0,0]=4 180 B11R0.40 CCCCCCCCC(O)C#N PH007041 [0,2,0,0,0,0|1,0,1]=4 181 B11R0.40 CCCCCCCCC([NH3+])CO L498629 [0,2,0,0,0,0|1,0,1]=4 182 B11R0.42 CCCCCC/C=C(/C)\C(=O)O S489905 [0,2,0,0,0,0|0,0,1]=3 183 B11R0.42 CCCCCCCC(=O)C(C)C S561193 [0,2,0,0,0,0|1,0,0]=3 184 B11R0.42 CCCCCCCC(Br)C(=O)O PH002927 [0,2,0,0,0,0|0,0,0]=2 185 B11R0.42 CCCCCCCC(C)C(=O)O S874582 [0,2,0,0,0,0|0,0,0]=2 186 B11R0.42 CCCCCCOC(=O)C(Cl)Cl PH008761 [0,2,0,0,0,0|2,0,0]=4 187 B11R0.46 CCCCCC(=O)CCC(=O)O T330051 [0,2,0,0,0,0|0,0,0]=2 188 B11R0.46 NCCCNC(=O)CCC(=O)O PH010609 [0,2,0,0,0,0|1,0,1]=4 189 B11R0.148 C(=O)CCCCCCOC(=O)C T168823 [0,2,0,0,0,0|1,0,1]=4 190 B11R0.148 CCCCCC#CCCC(=O)C S884901 [0,2,0,0,0,0|1,0,0]=3 191 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [0,2,0,0,0,0|0,0,0]=2 192 B11R0.148 CCCCCCCCC=C(C)C T293466 [0,2,0,0,0,0|2,0,0]=4 193 B11R0.148 CCCCCCCCCC(=N)N PH012191 [0,2,0,0,0,0|2,0,0]=4 194 B11R0.148 CCCCCCCCCC(=O)N S549878 [0,2,0,0,0,0|1,0,0]=3 195 B11R0.148 CCCCCCCCSC(=N)N S385239 [0,2,0,0,0,0|2,0,0]=4 196 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [0,2,0,0,0,0|0,0,0]=2 197 B11R0.148 O=C(O)CCCCCCCCBr T333328 [0,2,0,0,0,0|0,0,0]=2 198 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [0,2,0,0,0,0|0,0,0]=2 199 B11R0.159 CCCCCCCCS(=O)(=O)N PH010261 [0,2,0,0,0,0|1,0,1]=4 200 B11R0.159 CCCCCCCNS(=O)(=O)C T170321 [0,2,0,0,0,0|1,0,1]=4 201 B11R0.176 CCCC(=O)OCCCC(=O)C R396044 [0,2,0,0,0,0|1,0,1]=4 202 B11R0.154 CCCCCC(C)NC(=O)CCl S380253 [0,2,0,0,0,0|2,0,0]=4 203 B11R0.31 CC(C)(C)CCCCCC(=O)O CDS003253 [0,2,0,0,0,0|0,0,0]=2 204 B11R0.93 CC[C@H](C)C[C@H](C)/C=C/C(=O)O T257095 [0,2,0,0,0,0|0,0,2]=4 205 B11R0.4 CCCCCC#CC(=O)OCC S414107 [0,2,0,0,0,0|0,0,2]=4 206 B11R0.4 CCCCCCCC(=O)CCC CDS001481 [0,2,0,0,0,0|1,0,0]=3 207 B11R0.4 CCCCCCCC(=O)OCCl PH007966 [0,2,0,0,0,0|0,0,0]=2 208 B11R0.4 CCOC(=O)CCCCCCO R174513 [0,2,0,0,0,0|1,0,0]=3 209 B11R0.76 CCCCCCC(CC)C(=O)O PH002681 [0,2,0,0,0,0|0,0,0]=2 210 B11R0.125 C=CCCCCC(C)(C)C(=O)O PH002547 [0,2,0,0,0,0|0,0,2]=4 211 B11R0.125 CCCCCCC(C)(C)C(=O)O PH000145 [0,2,0,0,0,0|0,0,0]=2 212 B11R0.85 CC(=O)OCC(C)CCC(=O)O PH015210 [0,2,0,0,0,0|1,0,1]=4 213 B11R0.85 CC(CCC(=O)O)CCC(=O)O PH008911 [0,2,0,0,0,0|1,0,1]=4 214 B11R0.85 CN(C)CCC(=O)CCC(=O)O S936413 [0,2,0,0,0,0|1,0,1]=4 215 B11R0.85 NC(CCC(=O)O)CCC(=O)O PH007833 [0,2,0,0,0,0|1,0,1]=4 216 B11R0.164 CCCCC(CC)CCC(C)O S368954 [0,2,0,0,0,0|1,0,1]=4 217 B11R0.219 CCCCS(=O)(=O)CCC(=O)O S233412 [0,2,0,0,0,0|1,0,0]=3 218 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|2,0,0]=4 219 B9R1.5 O=C1CCCCCC1=O PH003588 [1,0,0,1,0,0|1,0,1]=4 220 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [1,0,0,1,0,0|1,0,1]=4 221 B9R1.8 CCOC1CCCCO1 S359033 [1,0,0,1,0,0|1,0,1]=4 222 B9R1.8 CNCC1CCCCO1 CDS005693 [1,0,0,1,0,0|1,0,1]=4 223 B9R1.8 NCCC1CCCCC1 CDS013643 [1,0,0,1,0,0|1,0,1]=4 224 B9R1.8 OCCC1CCCCO1 T177393 [1,0,0,1,0,0|1,0,1]=4 225 B9R1.12 C=CCCN1CCCC1 S342858 [1,0,0,1,0,0|2,0,0]=4 226 B9R1.12 CCCCC1OCCO1 T330108 [1,0,0,1,0,0|1,0,1]=4 227 B9R1.12 NCCCC1CCCC1 CBR01730 [1,0,0,1,0,0|1,0,1]=4 228 B9R1.12 O=CCCC1CCCC1 CDS023037 [1,0,0,1,0,0|0,0,0]=2 229 B9R1.14 CCN1CCC[C@H]1CO CBR02172 [1,0,0,1,0,0|1,0,1]=4 230 B9R1.15 C(=O)C1CC=CCC1C S430153 [1,0,0,1,0,0|0,0,2]=4 231 B9R1.15 CC\1CCCC/C1=N\O PH001354 [1,0,0,1,0,0|1,0,1]=4 232 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [1,0,0,1,0,0|1,0,1]=4 233 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [1,0,0,1,0,0|1,0,1]=4 234 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [1,0,0,1,0,0|1,0,1]=4 235 B9R1.33 CC1CCCN1CCO PH015834 [1,0,0,1,0,0|1,0,1]=4 236 B9R1.33 O=C1CCCN1CCBr CDS019689 [1,0,0,1,0,0|2,0,0]=4 237 B9R1.50 BrC1CCCCCCC1 PH011377 [1,0,0,1,0,0|1,0,1]=4 238 B9R1.50 OC1CCCCCOC1 T168815 [1,0,0,1,0,0|1,0,1]=4 239 B9R1.89 C(=O)N1CCCCCC1 S430455 [1,0,0,1,0,0|1,0,0]=3 240 B9R1.89 CNC1CCCCCC1 CBR00882 [1,0,0,1,0,0|2,0,0]=4 241 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,0]=2 242 B9R1.2 C=CC1CCCC(=O)O1 T220795 [1,0,0,1,0,0|0,0,2]=4 243 B9R1.2 CCC1COCC(=O)N1 CBR01631 [1,0,0,1,0,0|2,0,0]=4 244 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,0]=3 245 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [1,0,0,1,0,0|2,0,0]=4 246 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|2,0,0]=4 247 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [1,0,0,1,0,0|2,0,0]=4 248 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [1,0,0,1,0,0|2,0,0]=4 249 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|1,0,0]=3 250 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,0]=3 251 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [1,0,0,1,0,0|2,0,0]=4 252 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|2,0,0]=4 253 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [1,0,0,1,0,0|2,0,0]=4 254 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,1,0,0|1,0,0]=3 255 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [1,0,0,1,0,0|2,0,0]=4 256 B9R1.13 NC(=O)NC1CCCC1 S345148 [1,0,0,1,0,0|2,0,0]=4 257 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [1,0,0,1,0,0|1,0,0]=3 258 B9R1.13 O=C(O)C=C1CCCC1 S757934 [1,0,0,1,0,0|0,0,2]=4 259 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,1,0,0|1,0,0]=3 260 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [1,0,0,1,0,0|1,0,0]=3 261 B9R1.13 O=C(O)CN1CCCC1 L481092 [1,0,0,1,0,0|1,0,0]=3 262 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,1,0,0|2,0,0]=4 263 B9R1.148 CC1(CCCCCC1)O S411949 [1,0,0,1,0,0|1,0,1]=4 264 B11R1.90 O=C(O)CCC1NCCC1=O R150029 [0,1,0,1,0,0|1,0,1]=4 265 B11R1.90 O=C(O)CCN1CCCC1=O CBR01629 [0,1,0,1,0,0|1,0,1]=4 266 B11R1.124 CCCC1CN[C@@H](C1)C(=O)O PH009132 [0,1,0,1,0,0|1,0,0]=3 267 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,1,0,1,0,0|1,0,0]=3 268 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,1,0,1,0,0|0,0,1]=3 269 B11R1.172 O=C(O)COCC1CCCN1 CBR01410 [0,1,0,1,0,0|1,0,0]=3 270 B11R1.27 CCCCSC1=CC(=O)CC1 T217042 [0,1,0,1,0,0|1,0,1]=4 271 B11R1.86 CC(=O)CN1CCCCC1C R433667 [0,1,0,1,0,0|1,0,0]=3 272 B11R1.86 CC(O)CN1CCCCC1C PH015080 [0,1,0,1,0,0|1,0,1]=4 273 B11R1.86 CC1CCCCC1CC(=O)O L127892 [0,1,0,1,0,0|0,0,0]=2 274 B11R1.86 CC\1CCCC/C1=C\C(=O)O L128546 [0,1,0,1,0,0|0,0,1]=3 275 B11R1.86 CN1CCCNC1CC(=O)O PH016926 [0,1,0,1,0,0|1,0,0]=3 276 B11R1.91 C=C(C)CNC1CCCCC1 PH012104 [0,1,0,1,0,0|2,0,0]=4 277 B11R1.91 CC(=O)CCN1CCCCC1 S429961 [0,1,0,1,0,0|1,0,0]=3 278 B11R1.91 CC(=O)NCC1CCCNC1 CBR01926 [0,1,0,1,0,0|2,0,0]=4 279 B11R1.91 CC(=O)NCC1CCNCC1 CBR01056 [0,1,0,1,0,0|2,0,0]=4 280 B11R1.91 CC(=O)OCC1CCCCO1 S364959 [0,1,0,1,0,0|2,0,0]=4 281 B11R1.91 CC(O)CNC1CCCCC1 PH010876 [0,1,0,1,0,0|1,0,1]=4 282 B11R1.91 CC(O)CNC1CCCCC1 S509108 [0,1,0,1,0,0|1,0,1]=4 283 B11R1.91 NC(=O)CCC1CCCCC1 EME00450 [0,1,0,1,0,0|1,0,0]=3 284 B11R1.91 NC(=O)CCC1CCCNC1 CBR00857 [0,1,0,1,0,0|1,0,0]=3 285 B11R1.91 NC(=O)CCC1CCNCC1 CBR02356 [0,1,0,1,0,0|1,0,0]=3 286 B11R1.91 NC(=O)CCN1CCNCC1 PH015744 [0,1,0,1,0,0|2,0,0]=4 287 B11R1.91 NC(=O)COC1CCCNC1 PH019145 [0,1,0,1,0,0|2,0,0]=4 288 B11R1.91 NC(=O)NCC1CCCCC1 S517046 [0,1,0,1,0,0|1,0,0]=3 289 B11R1.91 O=C(O)CCN1CCCCO1 CBR02338 [0,1,0,1,0,0|1,0,0]=3 290 B11R1.91 O=C(O)CCN1CCOCC1 L481122 [0,1,0,1,0,0|1,0,0]=3 291 B11R1.91 O=C(O)CNC1CCCCC1 PH010418 [0,1,0,1,0,0|0,0,0]=2 292 B11R1.91 O=C([O-])CSC1CCCCO1 S722529 [0,1,0,1,0,0|1,0,1]=4 293 B11R1.101 O=C1C=CCCCCCCC1 T231835 [0,1,0,1,0,0|1,0,0]=3 294 B11R1.101 O=C1CCC=CCCCCC1 S939781 [0,1,0,1,0,0|1,0,1]=4 295 B11R1.101 O=C1CCCCCCCCN1 S929964 [0,1,0,1,0,0|1,0,0]=3 296 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,1,0,1,0,0|0,0,0]=2 297 B11R1.543 CC1(CCCCCCCC1)O T211540 [0,1,0,1,0,0|1,0,1]=4 298 B11R1.706 CC(=C1CCCCCCC1)C T187453 [0,1,0,1,0,0|2,0,0]=4 299 B11R1.706 O=C(O)C1CCC=CCCC1 T179795 [0,1,0,1,0,0|0,0,1]=3 300 B11R1.742 CC(O)CN1CCCCCC1 S350524 [0,1,0,1,0,0|1,0,1]=4 301 B11R1.742 NC(=O)NC1CCCCCC1 S344907 [0,1,0,1,0,0|1,0,0]=3 302 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [0,1,0,1,0,0|0,0,0]=2 303 B11R1.77 CC(CC(=O)O)N1CCCC1 CBR01421 [0,1,0,1,0,0|1,0,0]=3 304 B11R1.156 CC(=O)N1C(CCCC1C)C PH000406 [0,1,0,1,0,0|2,0,0]=4 305 B11R1.928 CC(=O)NC1(CCCCC1)C PH011306 [0,1,0,1,0,0|2,0,0]=4 306 B11R1.928 NC1(CCOCC1)CC(=O)O CBR02168 [0,1,0,1,0,0|1,0,0]=3 307 B11R1.928 O=C(O)CC1(CCCCC1)O CDS001976 [0,1,0,1,0,0|0,0,0]=2 308 B11R1.1121 O=S(=O)(O)C1CCCCCC1 PH016292 [0,1,0,1,0,0|1,0,0]=3 309 B11R1.20 CC(=O)NC1CCC(CC1)O CDS000512 [0,1,0,1,0,0|2,0,0]=4 310 B11R1.20 CC(=O)N[C@H]1CC[C@@H](CC1)N PH018847 [0,1,0,1,0,0|2,0,0]=4 311 B11R1.20 CC(=O)OC1CCC(CC1)O S722197 [0,1,0,1,0,0|2,0,0]=4 312 B11R1.20 CC1CCC(=CC(=O)O)CC1 S701572 [0,1,0,1,0,0|0,0,2]=4 313 B11R1.20 CC1CCN(CC1)CC(=O)N R433535 [0,1,0,1,0,0|2,0,0]=4 314 B11R1.20 NC1CCN(CC1)CC(=O)O CBR00672 [0,1,0,1,0,0|1,0,0]=3 315 B11R1.75 CC(=O)CCC1CCC(=O)C1 T242535 [0,1,0,1,0,0|1,0,1]=4 316 B11R1.75 CC(C)NCC1CCC(=O)N1 CBR01012 [0,1,0,1,0,0|2,0,0]=4 317 B11R1.75 O=C(O)CCC1CCC(=O)N1 PH009802 [0,1,0,1,0,0|1,0,1]=4 318 B11R1.25 COC(=O)CCC1CCCC1 EME00045 [0,1,0,1,0,0|0,0,0]=2 319 B11R1.40 C(=C1CCCCC1)C(=O)OC T184454 [0,1,0,1,0,0|0,0,2]=4 320 B11R1.40 CCC(=O)NC1CCCCC1 PH004228 [0,1,0,1,0,0|2,0,0]=4 321 B11R1.40 CNC(=O)NC1CCCCC1 S604569 [0,1,0,1,0,0|2,0,0]=4 322 B11R1.40 COC(=O)CC1CCNCC1 CDS003616 [0,1,0,1,0,0|1,0,0]=3 323 B11R1.40 COC(=O)CN1CCNCC1 CBR01724 [0,1,0,1,0,0|2,0,0]=4 324 B11R1.40 O=C(CBr)OC1CCCCC1 PH001483 [0,1,0,1,0,0|2,0,0]=4 325 B11R1.40 O=C(CCl)OC1CCCCC1 PH009865 [0,1,0,1,0,0|2,0,0]=4 326 B11R1.40 O=C(CI)NC1CCCCC1 PH006183 [0,1,0,1,0,0|2,0,0]=4 327 B11R1.40 O=C(NO)NC1CCCCC1 PH008314 [0,1,0,1,0,0|1,0,0]=3 328 B11R1.54 CCC1CCCCC1(O)CC S346012 [0,1,0,1,0,0|1,0,1]=4 329 B11R1.222 CC1CCCCN1C(=O)CCl PH011442 [0,1,0,1,0,0|2,0,0]=4 330 B11R1.222 COC(=O)C1CCCCC1O S764612 [0,1,0,1,0,0|1,0,0]=3 331 B11R1.222 COC(=O)C1COCCN1C PH018911 [0,1,0,1,0,0|2,0,0]=4 332 B11R1.222 COC(=O)C1NCCCC1O PH015818 [0,1,0,1,0,0|2,0,0]=4 333 B11R1.228 COC(=O)CC1CCCC1=O T177318 [0,1,0,1,0,0|1,0,1]=4 334 B11R1.381 CCC1CNCCC(=O)N1C PH018620 [0,1,0,1,0,0|2,0,0]=4 335 B11R1.410 C=CC1(CCCCCCC1)O R239682 [0,1,0,1,0,0|1,0,1]=4 336 B11R1.852 O=C(CCl)N1CCCCCC1 PH010548 [0,1,0,1,0,0|2,0,0]=4 337 B11R1.35 C=C(CN1CCCC1)C(=O)O CDS022293 [0,1,0,1,0,0|1,0,1]=4 338 B11R1.36 CC(=O)C(C)C1CCCCC1 S497606 [0,1,0,1,0,0|1,0,0]=3 339 B11R1.36 CC(C(=O)O)C1CCCNC1 PH007819 [0,1,0,1,0,0|1,0,0]=3 340 B11R1.36 CC(C(=O)O)C1CCNCC1 CBR01409 [0,1,0,1,0,0|1,0,0]=3 341 B11R1.36 CC(C(=O)O)N1CCOCC1 CBR00946 [0,1,0,1,0,0|2,0,0]=4 342 B11R1.36 CC(O)C(C)C1CCCCC1 R228133 [0,1,0,1,0,0|1,0,1]=4 343 B11R1.36 CC(O)C(C)C1CCCCC1 S325317 [0,1,0,1,0,0|1,0,1]=4 344 B11R1.36 NC(C(=O)O)C1C=CCCC1 PH000749 [0,1,0,1,0,0|0,0,2]=4 345 B11R1.36 NC(C(=O)O)C1CCOCC1 CDS008666 [0,1,0,1,0,0|1,0,0]=3 346 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|0,0,0]=2 347 B11R1.713 CC1(SCCS1)CCC(=O)O S952826 [0,1,0,1,0,0|2,0,0]=4 348 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,1,0,1,0,0|1,0,1]=4 349 B11R1.740 O=C(O)CC1CC1CC(=O)O R154652 [0,1,0,1,0,0|1,0,1]=4 350 B11R2.35 C1(CC1)C2=CC(=O)CCC2 T218766 [0,0,0,2,0,0|1,0,1]=4 351 B11R2.36 OC1CCC2CCCC2C1 S350508 [0,0,0,2,0,0|1,0,1]=4 352 B11R2.48 O=C1N[C@H]2CC[C@@H]1CNC2 CBR01818 [0,0,0,2,0,0|2,0,0]=4 353 B11R2.106 [C@@H]12CCCC(=C)[C@@H]1CCC2 T172464 [0,0,0,2,0,0|2,0,0]=4 354 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|1,0,0]=3 355 B11R2.106 [C@@H]12CCC[C@H]([C@@H]1CCC2)O T167320 [0,0,0,2,0,0|1,0,1]=4 356 B11R2.484 OC12CCCC(O1)CCC2 T173525 [0,0,0,2,0,0|0,0,2]=4 357 B11R2.678 O=C1CC2CCCC(C1)C2 T293415 [0,0,0,2,0,0|1,0,0]=3 358 B11R2.1 O=C1CCC2C1CCCC2 T181331 [0,0,0,2,0,0|1,0,0]=3 359 B11R2.1 O=C1OC[C@H]2[C@@H]1CCOC2 PH016417 [0,0,0,2,0,0|1,0,0]=3 360 B11R2.1 [C@@H]12CCCC[C@@H]1C(=O)CC2 T181420 [0,0,0,2,0,0|1,0,0]=3 361 B11R2.10 O=C1C=C2CCCCC2C1 S58549 [0,0,0,2,0,0|1,0,1]=4 362 B11R2.10 O=C1CC2CC=CC[C@@H]2O1 S330272 [0,0,0,2,0,0|0,0,2]=4 363 B11R2.10 [C@H]12CCCC[C@@H]1CC(=O)N2 T299146 [0,0,0,2,0,0|1,0,0]=3 364 B11R2.748 O=C1CCC2(N1)CCNC2 PHB00014 [0,0,0,2,0,0|2,0,0]=4 365 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,2,0,0|1,0,1]=4 366 B11R2.845 CC(=O)C1CC2CCC1C2 S240249 [0,0,0,2,0,0|1,0,0]=3 367 B11R2.845 O=C(O)C1CC2C=CC1C2 S181285 [0,0,0,2,0,0|0,0,2]=4 368 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|0,0,0]=2 369 B11R2.845 O=C(O)[C@H]1C[C@@H]2CC[C@H]1N2 BBO000411 [0,0,0,2,0,0|1,0,0]=3 370 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|1,0,0]=3 371 B11R2.845 [C@@H]12C=C[C@@H](C1)[C@H](C2)C(=O)O S662321 [0,0,0,2,0,0|0,0,2]=4 372 B11R2.135 [C@H]12CCCCC(=C)C[C@H]1C2 T179760 [0,0,0,2,0,0|2,0,0]=4 373 B11R2.135 [C@H]12CCCCC(=O)C[C@H]1C2 T179965 [0,0,0,2,0,0|1,0,0]=3 374 B11R2.135 [C@H]12CCCCC(C[C@H]1C2)O T179930 [0,0,0,2,0,0|1,0,1]=4 375 B11R2.432 CN1C2CCC1CC(=O)C2 S439436 [0,0,0,2,0,0|2,0,0]=4 376 B11R2.111 O=C1C=CCC2CC2CC1 T198935 [0,0,0,2,0,0|1,0,1]=4 377 B11R2.513 [C@@H]12CCCCCC(=O)C1C2 T172456 [0,0,0,2,0,0|1,0,0]=3 378 B11R2.513 [C@@H]12CCCCCC(=O)[C@@H]1C2 T172480 [0,0,0,2,0,0|1,0,0]=3 379 B11R2.61 [C@H]12C=CC(=O)CCC1CC2 T182117 [0,0,0,2,0,0|1,0,1]=4