0 B9R0.2 C/C=C/C=C/C=C/C(=O)O S439819 [0,0,0,0,0,0|0,0,4]=4 1 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [0,0,0,0,0,0|0,0,2]=2 2 B9R0.2 COCCCCCC(=O)O CBR00492 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.4 C(=C/CCCCCO)\C T264652 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.4 CCCCCSCCO S357928 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.7 CC(=CCCCCBr)C PH009497 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.7 CC(=O)NCCCCN CDS021099 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,0,0,0,0,0|0,0,2]=3 8 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.7 CCCCOCC(=O)O CDS008145 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.7 CCCC[Hg]OC(=O)C S814512 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.7 NCCCCCC(=O)N CDS015235 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.7 NCCSCCC(=O)O PH011733 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.7 O=C(O)CCNCCO S888699 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.7 O=C(O)CCOCCO CDS021155 [1,0,0,0,0,0|2,0,1]=4 18 B10R0.4 CC(=CCCCCCCBr)C S793051 [0,1,0,0,0,0|2,0,1]=4 19 B10R0.4 CCCCC/C=C/CC(=O)O CDS000243 [0,1,0,0,0,0|0,0,0]=1 20 B10R0.4 CCCCCCC#CC(=O)O S354023 [0,1,0,0,0,0|0,0,2]=3 21 B10R0.4 CCCCCCCCC(=O)N S595268 [0,1,0,0,0,0|1,0,2]=4 22 B10R0.4 CCCCCCCNC(=O)C R704377 [0,1,0,0,0,0|1,0,2]=4 23 B10R0.4 CCCCCCCNC(=O)N S516643 [0,1,0,0,0,0|1,0,2]=4 24 B10R0.6 CCCCCC(=O)C=C(C)C T270466 [0,1,0,0,0,0|2,0,0]=3 25 B10R0.6 CCCCNC(=O)CC(=O)C R466115 [0,1,0,0,0,0|2,0,1]=4 26 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [0,1,0,0,0,0|1,0,2]=4 27 B10R0.74 C(=O)/C(=C/C=C/CCCC)/C S881708 [0,1,0,0,0,0|1,0,1]=3 28 B10R0.74 CCCCCC#CC(=O)CC S128325 [0,1,0,0,0,0|1,0,2]=4 29 B10R0.74 CCCCCCCC(=O)CC S544043 [0,1,0,0,0,0|1,0,2]=4 30 B10R0.74 CCCCCCCC(=O)NO CDS000528 [0,1,0,0,0,0|0,0,2]=3 31 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [0,1,0,0,0,0|0,0,3]=4 32 B10R0.74 CCCCCCNC(=O)NC S892793 [0,1,0,0,0,0|2,0,1]=4 33 B10R0.74 CCCCCCOC(=O)CCl OTV000847 [0,1,0,0,0,0|2,0,1]=4 34 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,1,0,0,0,0|1,0,2]=4 35 B10R0.78 CCCNC(=O)/C=C/C(=O)O S618845 [0,1,0,0,0,0|1,0,1]=3 36 B10R0.78 O=C(O)/C=C/C(=O)OCCBr S544469 [0,1,0,0,0,0|2,0,1]=4 37 B10R1.10 CCCC1=CC(=CC=C1)O CDS001518 [0,0,0,1,0,0|1,0,2]=4 38 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,0,0,1,0,0|0,0,2]=3 39 B10R1.18 CC(=CN1CCCCC1)C S354880 [0,0,0,1,0,0|3,0,0]=4 40 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,0,0,1,0,0|1,0,2]=4 41 B10R1.18 CC(=O)CN1CCCCC1 R433675 [0,0,0,1,0,0|2,0,1]=4 42 B10R1.18 CC(=O)NC1CCCCC1 PH004244 [0,0,0,1,0,0|2,0,1]=4 43 B10R1.18 NC(=O)CN1CCCCC1 OTV000055 [0,0,0,1,0,0|2,0,1]=4 44 B10R1.18 NC(=O)NC1CCCCC1 S375047 [0,0,0,1,0,0|2,0,1]=4 45 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,0,0,1,0,0|1,0,2]=4 46 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [0,0,0,1,0,0|1,0,2]=4 47 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [0,0,0,1,0,0|1,0,2]=4 48 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [0,0,0,1,0,0|1,0,2]=4 49 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [0,0,0,1,0,0|1,0,2]=4 50 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [0,0,0,1,0,0|1,0,2]=4 51 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [0,0,0,1,0,0|1,0,1]=3 52 B10R1.18 O=C(O)CN1CCCCC1 L481130 [0,0,0,1,0,0|1,0,1]=3 53 B10R1.18 O=C(O)CN1CCOCC1 ANV00112 [0,0,0,1,0,0|2,0,1]=4 54 B10R1.18 O=C(O)CN1CCOCC1 CDS007579 [0,0,0,1,0,0|2,0,1]=4 55 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,0,0,1,0,0|1,0,2]=4 56 B10R1.61 CC1=C(CCCO1)C(=O)O PH006887 [0,0,0,1,0,0|1,0,2]=4 57 B10R1.61 CC1=C(OCCO1)C(=O)O CBR00465 [0,0,0,1,0,0|2,0,1]=4 58 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,0,0,1,0,0|1,0,2]=4 59 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,0,0,1,0,0|1,0,2]=4 60 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,0,0,1,0,0|1,0,2]=4 61 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,0,0,1,0,0|1,0,2]=4 62 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,0,0,1,0,0|1,0,2]=4 63 B10R1.64 CN\1CCC/C1=C\[N+](=O)[O-] S205699 [0,0,0,1,0,0|2,0,1]=4 64 B10R1.64 CN\1CCC/C1=C\[N+](=O)[O-] S255491 [0,0,0,1,0,0|2,0,1]=4 65 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [0,0,0,1,0,0|1,0,2]=4 66 B10R1.78 C=C1C=CCCCCC=C1 T171050 [0,0,0,1,0,0|2,0,1]=4 67 B10R1.78 O=C1C=CC=CCCCC1 T211648 [0,0,0,1,0,0|1,0,2]=4 68 B10R1.78 O=C1C=CCCCCCC1 L169854 [0,0,0,1,0,0|1,0,0]=2 69 B10R1.348 OB(O)C1=CCCCCC1 CDS010279 [0,0,0,1,0,0|1,0,1]=3 70 B7R0.1 C(=O)NCCCOC S363286 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.1 C/C=C\CCCCO S310700 [2,0,0,0,0,0|1,0,1]=4 72 B7R0.1 C=CCCCCCO S303445 [2,0,0,0,0,0|1,0,1]=4 73 B7R0.1 CCCCCON=O CDS000385 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.4 CCC/C=C/C(=O)C CDS001219 [2,0,0,0,0,0|1,0,0]=3 75 B7R0.4 CCC/C=C/C(=O)N PH008310 [2,0,0,0,0,0|1,0,0]=3 76 B7R0.4 CCCCCC(=N)N CBR01197 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.4 CCO/C=C/C(=O)O CDS016341 [2,0,0,0,0,0|1,0,0]=3 79 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|1,0,0]=3 80 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|1,0,0]=3 81 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|1,0,0]=3 82 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.4 NCCNCC(=O)O CDS000144 [2,0,0,0,0,0|2,0,0]=4 86 B7R0.4 NCCOCC(=O)O T160229 [2,0,0,0,0,0|2,0,0]=4 87 B9R0.5 CCCCC/C(=C/C#N)/C PH007331 [1,1,0,0,0,0|1,0,1]=4 88 B9R0.5 CCCCC/C(=C/CO)/I S326747 [1,1,0,0,0,0|0,0,1]=3 89 B9R0.46 CCCCCC/C(=N/O)/C S648302 [1,1,0,0,0,0|1,0,1]=4 90 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [1,1,0,0,0,0|1,0,1]=4 91 B9R0.4 CCCCC(=O)CC(=O)C S839590 [1,1,0,0,0,0|1,0,1]=4 92 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,1,0,0,0,0|0,0,1]=3 93 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [1,1,0,0,0,0|1,0,1]=4 94 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [1,1,0,0,0,0|0,0,1]=3 95 B11R0.2 CCCCCCC(C)CC(=O)O CDS011550 [0,2,0,0,0,0|0,0,2]=4 96 B11R0.42 CCCCCC/C=C(/C)\C(=O)O S489905 [0,2,0,0,0,0|0,0,0]=2 97 B11R0.42 CCCCCCCC(Br)C(=O)O PH002927 [0,2,0,0,0,0|0,0,2]=4 98 B11R0.42 CCCCCCCC(C)C(=O)O S874582 [0,2,0,0,0,0|0,0,2]=4 99 B11R0.46 CCCCCC(=O)CCC(=O)O T330051 [0,2,0,0,0,0|0,0,1]=3 100 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [0,2,0,0,0,0|0,0,0]=2 101 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [0,2,0,0,0,0|0,0,2]=4 102 B11R0.148 O=C(O)CCCCCCCCBr T333328 [0,2,0,0,0,0|0,0,2]=4 103 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [0,2,0,0,0,0|0,0,2]=4 104 B11R0.31 CC(C)(C)CCCCCC(=O)O CDS003253 [0,2,0,0,0,0|0,0,2]=4 105 B11R0.93 CC[C@H](C)C[C@H](C)/C=C/C(=O)O T257095 [0,2,0,0,0,0|0,0,0]=2 106 B11R0.4 CCCCCC#CC(=O)OCC S414107 [0,2,0,0,0,0|0,0,2]=4 107 B11R0.4 CCCCCCCC(=O)OCCl PH007966 [0,2,0,0,0,0|0,0,2]=4 108 B11R0.76 CCCCCCC(CC)C(=O)O PH002681 [0,2,0,0,0,0|0,0,2]=4 109 B11R0.125 CCCCCCC(C)(C)C(=O)O PH000145 [0,2,0,0,0,0|0,0,2]=4 110 B9R1.12 CCCCC1=CC=CO1 CDS001204 [1,0,0,1,0,0|0,0,1]=3 111 B9R1.12 CCCCC1=CC=CS1 CDS001487 [1,0,0,1,0,0|0,1,1]=4 112 B9R1.12 N#C/C=C/C1CCCC1 ADE001298 [1,0,0,1,0,0|1,0,1]=4 113 B9R1.12 NCCCC1=CC=CO1 CBR00236 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.12 O=CCCC1CCCC1 CDS023037 [1,0,0,1,0,0|0,0,2]=4 115 B9R1.15 CC\1CCCC/C1=N\O PH001354 [1,0,0,1,0,0|1,0,1]=4 116 B9R1.50 O=C1C=CCCC=CC1 T182001 [1,0,0,1,0,0|0,0,2]=4 117 B9R1.50 O=C1C=CCCCC=C1 T168912 [1,0,0,1,0,0|0,0,2]=4 118 B9R1.89 C(=O)N1CCCCCC1 S430455 [1,0,0,1,0,0|1,0,1]=4 119 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,2]=4 120 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,1]=4 121 B9R1.6 CC(O)C1=CCCCC1 PH015453 [1,0,0,1,0,0|1,0,1]=4 122 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [1,0,0,1,0,0|1,0,0]=3 123 B9R1.6 O=C(O)C1=COCCO1 T325333 [1,0,0,1,0,0|2,0,0]=4 124 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|1,0,1]=4 125 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,1]=4 126 B9R1.6 OB(O)C1=CCCCC1 CDS004318 [1,0,0,1,0,0|1,0,1]=4 127 B9R1.7 CCCC1=CC=C(O1)C L159743 [1,0,0,1,0,0|1,0,1]=4 128 B9R1.13 CC(=O)C=C1CCCC1 L170097 [1,0,0,1,0,0|1,0,0]=3 129 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,1,0,0|1,0,1]=4 130 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.13 NC(=O)NC1CCCC1 S345148 [1,0,0,1,0,0|2,0,0]=4 132 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.13 O=C(O)C=C1CCCC1 S757934 [1,0,0,1,0,0|0,0,0]=2 134 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,1,0,0|1,0,1]=4 135 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [1,0,0,1,0,0|1,0,1]=4 136 B9R1.13 O=C(O)CN1CCCC1 L481092 [1,0,0,1,0,0|1,0,1]=4 137 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [1,0,0,1,0,0|1,0,1]=4 138 B9R1.85 O=C(O)/C=C/NC1CC1 L164003 [1,0,0,1,0,0|1,0,0]=3 139 B11R1.124 CCCC1=NC(=CS1)C(=O)O CBR00412 [0,1,0,1,0,0|1,0,1]=4 140 B11R1.124 CCCC1=NC=C(S1)C(=O)O PH010792 [0,1,0,1,0,0|1,0,1]=4 141 B11R1.124 CCCC1CN[C@@H](C1)C(=O)O PH009132 [0,1,0,1,0,0|1,0,1]=4 142 B11R1.124 CCCN1C=CC(=N1)C(=O)O T326410 [0,1,0,1,0,0|1,0,1]=4 143 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,1,0,1,0,0|1,0,1]=4 144 B11R1.172 O=C(O)COCC1CCCN1 CBR01410 [0,1,0,1,0,0|1,0,1]=4 145 B11R1.27 CCCCSC1=CC(=O)CC1 T217042 [0,1,0,1,0,0|2,0,0]=4 146 B11R1.86 CC1CCCCC1CC(=O)O L127892 [0,1,0,1,0,0|0,0,2]=4 147 B11R1.86 CC\1CCCC/C1=C\C(=O)O L128546 [0,1,0,1,0,0|0,0,0]=2 148 B11R1.86 CN1CCCNC1=CC(=O)O PH018971 [0,1,0,1,0,0|1,0,0]=3 149 B11R1.91 O=C(O)/C=C/C1CCC=CO1 CDS022229 [0,1,0,1,0,0|0,0,2]=4 150 B11R1.91 O=C(O)CNC1CCCCC1 PH010418 [0,1,0,1,0,0|0,0,2]=4 151 B11R1.101 O=C1C=CCCCCCCC1 T231835 [0,1,0,1,0,0|1,0,0]=3 152 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,1,0,1,0,0|0,0,2]=4 153 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [0,1,0,1,0,0|0,0,2]=4 154 B11R1.77 CC(=O)/C=C(\C)/N1CCCC1 PH009354 [0,1,0,1,0,0|2,0,0]=4 155 B11R1.471 CCC1=C(C(=O)OC1)C(=O)O T242861 [0,1,0,1,0,0|1,0,1]=4 156 B11R1.928 O=C(O)CC1(CCCCC1)O CDS001976 [0,1,0,1,0,0|0,0,2]=4 157 B11R1.20 CC1CCC(=CC(=O)O)CC1 S701572 [0,1,0,1,0,0|0,0,0]=2 158 B11R1.20 CN1CCC(=CC(=O)O)CC1 CBR00374 [0,1,0,1,0,0|1,0,0]=3 159 B11R1.20 NC1CCN(CC1)CC(=O)O CBR00672 [0,1,0,1,0,0|1,0,1]=4 160 B11R1.1 CCCCC1=CC=C(C=C1)O CDS001507 [0,1,0,1,0,0|1,0,1]=4 161 B11R1.25 COC(=O)CCC1CCCC1 EME00045 [0,1,0,1,0,0|0,0,2]=4 162 B11R1.40 C(=C1CCCCC1)C(=O)OC T184454 [0,1,0,1,0,0|0,0,0]=2 163 B11R1.40 O=C(NO)NC1CCCCC1 PH008314 [0,1,0,1,0,0|1,0,1]=4 164 B11R1.35 C=C(CN1CCCC1)C(=O)O CDS022293 [0,1,0,1,0,0|1,0,1]=4 165 B11R1.36 O=C(O)C(=O)N1CCOCC1 CDS023248 [0,1,0,1,0,0|2,0,0]=4 166 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|0,0,2]=4 167 B11R2.10 O=C1C=C2CCCCC2C1 S58549 [0,0,0,2,0,0|1,0,0]=3 168 B11R2.59 O=S1(=O)C=C2C1CCCC2 T163414 [0,0,0,2,0,0|1,0,1]=4 169 B11R2.391 CC1(C=CC2CCC1C2)O T187828 [0,0,0,2,0,0|1,0,1]=4 170 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|0,0,2]=4 171 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|1,0,1]=4 172 B11R2.9 C[C@]12CCCC1=CC(=O)C2 T202371 [0,0,0,2,0,0|1,0,0]=3 173 B11R2.111 O=C1C=CCC2CC2CC1 T198935 [0,0,0,2,0,0|1,0,0]=3 174 B11R2.111 [C@H]1(C=CC2CC2CCC1)O T200212 [0,0,0,2,0,0|1,0,1]=4 175 B11R2.61 [C@H]12C=CC(=C)CC[C@H]1CC2 T182141 [0,0,0,2,0,0|2,0,0]=4 176 B11R2.61 [C@H]12C=CC(=O)CCC1CC2 T182117 [0,0,0,2,0,0|1,0,0]=3