0 B11R0.148 CCCCCC#CCCC(=O)C S884901 [0,0,0,0,0,0|1,0,2]=3 1 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [0,0,0,0,0,0|0,0,2]=2 2 B11R0.148 CCCCCCCCCC(=N)N PH012191 [0,0,0,0,0,0|2,0,2]=4 3 B11R0.148 CCCCCCCCCC(=O)N S549878 [0,0,0,0,0,0|1,0,2]=3 4 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [0,0,0,0,0,0|2,0,2]=4 5 B11R0.148 O=C(O)CCCCCCCCBr T333328 [0,0,0,0,0,0|1,0,2]=3 6 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [0,0,0,0,0,0|1,0,2]=3 7 B10R0.4 CCCCC/C=C/CC(=O)O CDS000243 [1,0,0,0,0,0|0,0,0]=1 8 B10R0.4 CCCCCCC#CC(=O)O S354023 [1,0,0,0,0,0|0,0,3]=4 9 B10R0.4 CCCCCCCCC(=N)N PH012190 [1,0,0,0,0,0|2,0,1]=4 10 B10R0.4 CCCCCCCCC(=O)N S595268 [1,0,0,0,0,0|1,0,1]=3 11 B10R0.4 CCCCCCCC[N+](=O)[O-] S917680 [1,0,0,0,0,0|1,0,2]=4 12 B10R0.4 CCCCCCCNC(=O)C R704377 [1,0,0,0,0,0|2,0,1]=4 13 B10R0.4 CCCCCCCNC(=O)N S516643 [1,0,0,0,0,0|2,0,1]=4 14 B10R0.71 C=CCC/C=C\CCCCO S310573 [1,0,0,0,0,0|2,0,0]=3 15 B12R0.234 CCCCCCCCCOC(=O)C S364258 [0,1,0,0,0,0|1,0,2]=4 16 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [0,1,0,0,0,0|1,0,2]=4 17 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [0,1,0,0,0,0|0,0,2]=3 18 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [0,1,0,0,0,0|0,0,3]=4 19 B12R0.248 CCCCCC#CCCC(=O)OC S884480 [0,1,0,0,0,0|0,0,2]=3 20 B12R0.248 CCCCCCCCCC(=O)CC CDS000235 [0,1,0,0,0,0|1,0,2]=4 21 B12R0.248 CCCCCCCCCC(=O)NN S550280 [0,1,0,0,0,0|1,0,2]=4 22 B12R0.248 COC(=O)CCCCCCCCI T266353 [0,1,0,0,0,0|1,0,2]=4 23 B12R0.255 CCCCCOC(=O)/C=C/C(=O)O PH000582 [0,1,0,0,0,0|1,0,2]=4 24 B12R0.268 CC(O)CCCCCCCC(=O)O S888087 [0,1,0,0,0,0|0,0,2]=3 25 B12R1.28 CCCCOC1=CC(=O)CCC1 PH011428 [0,0,0,1,0,0|2,0,1]=4 26 B12R1.125 CN1CCCCC1CCC(=O)O CBR01004 [0,0,0,1,0,0|1,0,2]=4 27 B12R1.212 N[C@H]1CCC=CCC[C@H]1C(=O)O BBO000397 [0,0,0,1,0,0|1,0,2]=4 28 B12R1.212 N[C@H]1CCCCCC[C@H]1C(=O)O BBO000396 [0,0,0,1,0,0|1,0,2]=4 29 B12R1.252 CC(=O)CCC=C1CCCCC1 T326119 [0,0,0,1,0,0|1,0,0]=2 30 B12R1.252 NC(=O)CCCC1CCCCC1 L159417 [0,0,0,1,0,0|1,0,2]=4 31 B12R1.252 O=C(O)CCCC1CCCCC1 S462837 [0,0,0,1,0,0|0,0,2]=3 32 B12R1.252 O=C(O)CCCN1CCCCC1 PH017094 [0,0,0,1,0,0|1,0,1]=3 33 B12R1.252 O=C(O)CCCN1CCOCC1 CDS019660 [0,0,0,1,0,0|2,0,1]=4 34 B12R1.252 O=C(O)CCNC1CCCCC1 S373834 [0,0,0,1,0,0|1,0,1]=3 35 B12R1.252 O=C([O-])CCCC1CCCCC1 S462209 [0,0,0,1,0,0|0,0,3]=4 36 B12R1.1343 O=C(O)CCN1CCCCCC1 T318035 [0,0,0,1,0,0|1,0,1]=3 37 B12R1.1392 CC(=O)OC1C=CCCCCC1 T172537 [0,0,0,1,0,0|2,0,0]=3 38 B12R1.1392 O=C(O)CN1CCCCCCC1 T318949 [0,0,0,1,0,0|1,0,2]=4 39 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [2,0,0,0,0,0|0,0,0]=2 40 B9R0.2 COCCCCCC(=O)O CBR00492 [2,0,0,0,0,0|1,0,0]=3 41 B9R0.45 C(=C/CCCCO)\CCI T166057 [2,0,0,0,0,0|2,0,0]=4 42 B9R0.45 C(=C\CCCCO)\CCI T166065 [2,0,0,0,0,0|2,0,0]=4 43 B9R0.45 CCCCCCSCCO S362344 [2,0,0,0,0,0|1,0,1]=4 44 B11R0.2 CCCCCCC(C)CC(=O)O CDS011550 [1,1,0,0,0,0|0,0,1]=3 45 B11R0.30 O=C(O)CC/C=C/CCC(=O)O CDS008155 [1,1,0,0,0,0|1,0,1]=4 46 B11R0.42 CCCCCC/C=C(/C)\C(=O)O S489905 [1,1,0,0,0,0|0,0,2]=4 47 B11R0.42 CCCCCCCC(Br)C(=O)O PH002927 [1,1,0,0,0,0|0,0,1]=3 48 B11R0.42 CCCCCCCC(C)C(=O)O S874582 [1,1,0,0,0,0|0,0,1]=3 49 B11R0.46 CCCCCC(=O)CCC(=O)O T330051 [1,1,0,0,0,0|0,0,0]=2 50 B11R0.46 NCCCNC(=O)CCC(=O)O PH010609 [1,1,0,0,0,0|2,0,0]=4 51 B11R0.147 CCCOC(=S)SCCC(=O)O PH007126 [1,1,0,0,0,0|2,0,0]=4 52 B11R0.3 C=CCCC/C=C/CCCCO S303453 [1,1,0,0,0,0|2,0,0]=4 53 B13R0.1 CCCCCCC(=O)CCCC(=O)O S580511 [0,2,0,0,0,0|0,0,1]=3 54 B13R0.339 CCCCOC(=O)CCC(N)C(=O)O PH008960 [0,2,0,0,0,0|1,0,1]=4 55 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,2,0,0,0,0|0,0,2]=4 56 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,2,0,0,0,0|0,0,2]=4 57 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,2,0,0,0,0|0,0,2]=4 58 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,2,0,0,0,0|0,0,2]=4 59 B13R0.150 CCCCCCCCCC(C)C(=O)O PH003560 [0,2,0,0,0,0|0,0,2]=4 60 B13R0.179 CC(=O)CCCCCCCCC(=O)O S826499 [0,2,0,0,0,0|0,0,2]=4 61 B13R0.179 CC(Br)CCCCCCCCC(=O)O L203696 [0,2,0,0,0,0|0,0,2]=4 62 B13R0.2 C(=C\CCC(=O)OCC)\CCCCC R277754 [0,2,0,0,0,0|0,0,0]=2 63 B13R0.61 CCCCCCCCC(CC)C(=O)O PH002642 [0,2,0,0,0,0|0,0,2]=4 64 B13R0.413 CCCCCCCCC(C)(C)C(=O)O PH000380 [0,2,0,0,0,0|0,0,2]=4 65 B11R1.27 CCCCSC1=CC(=O)CC1 T217042 [1,0,0,1,0,0|2,0,0]=4 66 B11R1.86 CC1CCCCC1CC(=O)O L127892 [1,0,0,1,0,0|0,0,1]=3 67 B11R1.86 CC\1CCCC/C1=C\C(=O)O L128546 [1,0,0,1,0,0|0,0,2]=4 68 B11R1.86 CN1CCCNC1CC(=O)O PH016926 [1,0,0,1,0,0|2,0,0]=4 69 B11R1.91 CC(=O)CCN1CCCCC1 S429961 [1,0,0,1,0,0|2,0,0]=4 70 B11R1.91 NC(=O)CCC1CCCCC1 EME00450 [1,0,0,1,0,0|1,0,1]=4 71 B11R1.91 O=C(O)CCN1CCCCO1 CBR02338 [1,0,0,1,0,0|2,0,0]=4 72 B11R1.91 O=C(O)CCN1CCOCC1 L481122 [1,0,0,1,0,0|2,0,0]=4 73 B11R1.91 O=C(O)CNC1CCCCC1 PH010418 [1,0,0,1,0,0|1,0,1]=4 74 B11R1.101 O=C1CCC=CCCCCC1 S939781 [1,0,0,1,0,0|1,0,0]=3 75 B11R1.101 O=C1CCCCCCCCN1 S929964 [1,0,0,1,0,0|1,0,1]=4 76 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [1,0,0,1,0,0|1,0,1]=4 77 B11R1.706 O=C(O)C1CCC=CCCC1 T179795 [1,0,0,1,0,0|0,0,2]=4 78 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [1,0,0,1,0,0|1,0,1]=4 79 B11R1.180 CCCCCC1CCCC1=O S148938 [1,0,0,1,0,0|0,0,2]=4 80 B13R1.280 O=C(O)CCN1CCCCCC1=O CBR00470 [0,1,0,1,0,0|1,0,0]=3 81 B13R1.380 CCCC1CCCCC1CC(=O)O L128902 [0,1,0,1,0,0|0,0,2]=4 82 B13R1.3688 CCCCCCC1(CCC(=O)O1)C PH011389 [0,1,0,1,0,0|0,0,2]=4 83 B13R2.1282 CC(=O)O[C@@H]1C=CC2CCC1C2 T272728 [0,0,0,2,0,0|2,0,0]=4 84 B13R2.210 [C@@H]12CCCC1=CCCC(=O)CC2 T220272 [0,0,0,2,0,0|1,0,0]=3 85 B13R2.430 [C@@H]1(CC=C2CCC[C@H]2C1)C(=O)C T220248 [0,0,0,2,0,0|1,0,0]=3 86 B13R2.5551 O=C(O)CCN1CC2CCC1C2 CBR02471 [0,0,0,2,0,0|1,0,1]=4 87 B13R2.623 [C@H]12C=CC[C@H]1C(OC(=O)C2)CI T211478 [0,0,0,2,0,0|1,0,0]=3 88 B13R2.13776 O=C(O)C1C2C1CCCCC=C2 T171387 [0,0,0,2,0,0|0,0,0]=2 89 B8R0.4 CCCCCSCCO S357928 [3,0,0,0,0,0|1,0,0]=4 90 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [3,0,0,0,0,0|0,0,0]=3 91 B8R0.7 CCCCOCC(=O)O CDS008145 [3,0,0,0,0,0|1,0,0]=4 92 B8R0.7 CCCNCCC(=O)O OTV000481 [3,0,0,0,0,0|1,0,0]=4 93 B8R0.7 CCSCCCC(=O)O PH008798 [3,0,0,0,0,0|1,0,0]=4 94 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [2,1,0,0,0,0|1,0,0]=4 95 B10R0.74 CCCCCCCC(=O)CC S544043 [2,1,0,0,0,0|1,0,0]=4 96 B10R0.74 CCCCCCCC(=O)NO CDS000528 [2,1,0,0,0,0|0,0,0]=3 97 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [2,1,0,0,0,0|0,0,1]=4 98 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [2,1,0,0,0,0|1,0,0]=4 99 B12R0.2 CCCC[C@@H](C)C[C@H](N)CC(=O)O PH001836 [1,2,0,0,0,0|0,0,1]=4 100 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [2,0,0,1,0,0|0,0,0]=3 101 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [2,0,0,1,0,0|1,0,0]=4 102 B10R1.18 O=C(O)CC1CCCCN1 R409952 [2,0,0,1,0,0|1,0,0]=4 103 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [2,0,0,1,0,0|1,0,0]=4 104 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [2,0,0,1,0,0|1,0,0]=4 105 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [2,0,0,1,0,0|1,0,0]=4 106 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [2,0,0,1,0,0|1,0,0]=4 107 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [2,0,0,1,0,0|1,0,0]=4 108 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [2,0,0,1,0,0|1,0,0]=4 109 B10R1.18 O=C(O)CN1CCCCC1 L481130 [2,0,0,1,0,0|1,0,0]=4 110 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [2,0,0,1,0,0|1,0,0]=4 111 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [2,0,0,1,0,0|1,0,0]=4 112 B10R1.61 N[C@H]1CC=CC[C@@H]1C(=O)O BBO000678 [2,0,0,1,0,0|1,0,0]=4 113 B10R1.61 N[C@H]1CC=CC[C@H]1C(=O)O BBO000677 [2,0,0,1,0,0|1,0,0]=4 114 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [2,0,0,1,0,0|1,0,0]=4 115 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [2,0,0,1,0,0|1,0,0]=4 116 B10R1.64 CN1CCCC1CC(=O)O PH018759 [2,0,0,1,0,0|1,0,0]=4 117 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [2,0,0,1,0,0|1,0,0]=4 118 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [2,0,0,1,0,0|1,0,0]=4 119 B10R1.78 O=C1C=CCCCCCC1 L169854 [2,0,0,1,0,0|1,0,0]=4 120 B10R1.7 CC1CCCCCCC1=O S53075 [2,0,0,1,0,0|0,0,1]=4 121 B10R1.17 O=CCCC1CCCCC1 CDS019184 [2,0,0,1,0,0|0,0,1]=4 122 B10R1.185 C1=CCCCCCCCC1 S462977 [2,0,0,1,0,0|0,0,1]=4 123 B12R1.456 CCCCCC1=CC(=O)CC1C T202762 [1,1,0,1,0,0|1,0,0]=4 124 B12R1.206 O=C1CCC(=O)OCCCCO1 S765023 [1,1,0,1,0,0|1,0,0]=4 125 B12R1.27 COC(=O)CCN1CCCCC1 PH006882 [1,1,0,1,0,0|1,0,0]=4 126 B12R1.150 O=C1CCCCCCCCC1O S116742 [1,1,0,1,0,0|0,0,1]=4 127 B12R1.43 O=C(O)C(Br)CC1CCCCC1 PH016309 [1,1,0,1,0,0|0,0,1]=4 128 B12R1.54 O=C(O)CCC(=O)N1CCCC1 S701327 [1,1,0,1,0,0|1,0,0]=4 129 B12R1.21 CC1CCN(CC1)CCC(=O)O CDS002376 [1,1,0,1,0,0|1,0,0]=4 130 B12R1.21 NC1CCC(CC1)CCC(=O)O CDS021645 [1,1,0,1,0,0|0,0,1]=4 131 B12R1.567 CCCCCN1C(=O)CCC1=O PH011424 [1,1,0,1,0,0|1,0,0]=4 132 B12R2.2918 O=C1CCC2(O1)CCCCC2 T223042 [1,0,0,2,0,0|0,0,1]=4 133 B12R2.1392 O=C(O)C1CC2CCC1CC2 S928674 [1,0,0,2,0,0|0,0,1]=4 134 B14R1.5098 CCCN1CCNC(=O)C1CC(=O)O PH018282 [0,2,0,1,0,0|1,0,0]=4 135 B14R2.8917 O=C1CCCC=C2CCC(C1)CC2 T252263 [0,1,0,2,0,0|1,0,0]=4 136 B14R3.31527 O=C1NC23C1(CC=CC2)CCC3 T169692 [0,0,0,3,0,0|1,0,0]=4