0 B13R0.54 C=CCCCCCCCCOC(=O)C PH011353 [0,0,0,0,0,0|2,0,2]=4 1 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [0,0,0,0,0,0|2,0,0]=2 2 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,0,0,0,0,0|1,0,0]=1 3 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,0,0,0,0,0|1,0,0]=1 4 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,0,0,0,0,0|1,0,0]=1 5 B13R0.54 CCCCOCCOCCOC(=O)N PH007315 [0,0,0,0,0,0|4,0,0]=4 6 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,0,0,0,0,0|1,0,0]=1 7 B13R0.54 NC(=O)CCCCCCCCC#CBr S28879 [0,0,0,0,0,0|2,0,2]=4 8 B13R0.54 O=C(O)CCCCCCCCC#CBr S199974 [0,0,0,0,0,0|1,0,2]=3 9 B12R0.5 CCCCCCCCCCCCN S825913 [1,0,0,0,0,0|1,0,1]=3 10 B12R0.5 CCCCCCCCCCCCN S825956 [1,0,0,0,0,0|1,0,1]=3 11 B12R0.5 CCCCCCCCCCCCN S826987 [1,0,0,0,0,0|1,0,1]=3 12 B12R0.5 CCCCCCCCCCSC#N S345245 [1,0,0,0,0,0|2,0,1]=4 13 B12R0.5 CCCCCCCCCCSCC S546925 [1,0,0,0,0,0|2,0,1]=4 14 B12R0.5 CCCCCCCCNCCCN PH000443 [1,0,0,0,0,0|2,0,1]=4 15 B12R0.5 CCCCCCCCSCCC#N S236233 [1,0,0,0,0,0|2,0,1]=4 16 B12R0.5 CCCCCCNCCCCCC S563226 [1,0,0,0,0,0|2,0,1]=4 17 B12R0.5 ICCCCCCCCCCCI S764493 [1,0,0,0,0,0|2,0,1]=4 18 B12R0.5 NCCCCCCCCCCCN CDS000080 [1,0,0,0,0,0|2,0,1]=4 19 B12R0.234 C=CCCCCCCCCC(=O)[O-] CDS003850 [1,0,0,0,0,0|0,0,3]=4 20 B12R0.234 CC(=O)NCCCCCCCCN S233641 [1,0,0,0,0,0|3,0,0]=4 21 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [1,0,0,0,0,0|2,0,0]=3 22 B12R0.234 CCCCCCCCCNC(=S)N PH008429 [1,0,0,0,0,0|2,1,0]=4 23 B12R0.234 CCCCCCCCCOC(=O)C S364258 [1,0,0,0,0,0|2,0,0]=3 24 B12R0.234 CCCCCCCCCSC(=N)N PH011951 [1,0,0,0,0,0|3,0,0]=4 25 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [1,0,0,0,0,0|2,0,0]=3 26 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [1,0,0,0,0,0|1,0,0]=2 27 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [1,0,0,0,0,0|1,0,1]=3 28 B14R0.231 C=CCCCC(=O)CCCCCC(=O)O S869910 [0,1,0,0,0,0|0,0,3]=4 29 B14R0.305 COC(=O)CCCCCCCCC(=O)O S669768 [0,1,0,0,0,0|1,0,1]=3 30 B14R0.305 O=C(O)CCCCCCCCC(O)CO S489425 [0,1,0,0,0,0|1,0,0]=2 31 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [0,1,0,0,0,0|1,0,0]=2 32 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [0,1,0,0,0,0|1,0,1]=3 33 B14R0.337 CCCCCCCCCCOC(=O)CCl S381594 [0,1,0,0,0,0|2,0,0]=3 34 B14R0.340 CCCCCCCCCCC(N)C(=O)O PH003648 [0,1,0,0,0,0|0,0,0]=1 35 B14R0.340 CCCCCCCCCCC(O)C(=O)O S742805 [0,1,0,0,0,0|0,0,0]=1 36 B14R0.344 CCCCCCCCC(C)CCC(=O)O S874531 [0,1,0,0,0,0|0,0,0]=1 37 B14R0.344 CCCCCCCCS(=O)CCC(=O)O R395420 [0,1,0,0,0,0|1,0,0]=2 38 B14R0.391 CCCCCCCCNC(=O)CC(=O)C S561266 [0,1,0,0,0,0|2,0,1]=4 39 B14R0.391 CCCCCCCCOC(=O)CC(=O)C CDS000569 [0,1,0,0,0,0|2,0,1]=4 40 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [0,1,0,0,0,0|2,0,0]=3 41 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [0,1,0,0,0,0|2,0,0]=3 42 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [0,1,0,0,0,0|1,0,0]=2 43 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [0,1,0,0,0,0|2,0,0]=3 44 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [0,1,0,0,0,0|0,0,1]=2 45 B14R1.96 COC1CCCCC1CCCC(=O)O PH007942 [0,0,0,1,0,0|1,0,0]=2 46 B14R1.422 NC(=O)CCCCCC1CCCCC1 L159425 [0,0,0,1,0,0|1,0,0]=2 47 B14R1.422 O=C(O)CCCCCC1CCCCC1 PH003785 [0,0,0,1,0,0|0,0,0]=1 48 B14R1.6414 O=C(O)C1=CCCCCCCCCC1 S434426 [0,0,0,1,0,0|0,0,2]=3 49 B14R1.6414 O=C(O)C1CCCCCCCCCC1 S435244 [0,0,0,1,0,0|0,0,0]=1 50 B11R0.3 CCCCCCCCCCC#N R750212 [2,0,0,0,0,0|1,0,1]=4 51 B11R0.3 CCCCCCCCCCSC S540161 [2,0,0,0,0,0|1,0,1]=4 52 B11R0.3 CCCCCCCCCC[Hg]Cl S572586 [2,0,0,0,0,0|2,0,0]=4 53 B11R0.3 CCCCCCCCCSCC S547158 [2,0,0,0,0,0|1,0,1]=4 54 B11R0.3 CCCCCCCCNCCN PH000414 [2,0,0,0,0,0|2,0,0]=4 55 B11R0.3 CCCCCCCCNCCN S235881 [2,0,0,0,0,0|2,0,0]=4 56 B11R0.3 CCCCCCCCNCCS PH012947 [2,0,0,0,0,0|1,1,0]=4 57 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [2,0,0,0,0,0|0,0,2]=4 58 B11R0.148 CCCCCCCCCC(=N)N PH012191 [2,0,0,0,0,0|2,0,0]=4 59 B11R0.148 CCCCCCCCCC(=O)N S549878 [2,0,0,0,0,0|1,0,0]=3 60 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [2,0,0,0,0,0|2,0,0]=4 61 B11R0.148 O=C(O)CCCCCCCCBr T333328 [2,0,0,0,0,0|1,0,0]=3 62 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [2,0,0,0,0,0|1,0,0]=3 63 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [1,1,0,0,0,0|0,0,1]=3 64 B13R0.165 CCCCCCC(C)CCCCCC PH007361 [1,1,0,0,0,0|1,0,1]=4 65 B13R0.165 CCCCCCC(O)CCCCCC S544213 [1,1,0,0,0,0|1,0,1]=4 66 B13R0.336 CCCCCCCCCCCCC#N S450065 [1,1,0,0,0,0|1,0,1]=4 67 B13R0.336 CCCCCCCCCCNCCN PH000736 [1,1,0,0,0,0|1,0,1]=4 68 B13R0.336 CCCCCCCCCCOCC#N S240419 [1,1,0,0,0,0|1,0,1]=4 69 B13R0.336 OC/C=C/CCCCCCCCCBr S881554 [1,1,0,0,0,0|1,0,1]=4 70 B13R0.336 OCCCCCCCCCCCCCl PH008321 [1,1,0,0,0,0|0,0,1]=3 71 B13R0.1 CCCCCCC(=O)CCCC(=O)O S580511 [1,1,0,0,0,0|0,0,1]=3 72 B13R0.150 CCCCCCCCCC(C)C(=O)O PH003560 [1,1,0,0,0,0|0,0,0]=2 73 B13R0.179 CC(=O)CCCCCCCCC(=O)O S826499 [1,1,0,0,0,0|0,0,1]=3 74 B13R0.179 CC(Br)CCCCCCCCC(=O)O L203696 [1,1,0,0,0,0|0,0,0]=2 75 B13R0.280 CCCCCCCCCCP(=O)(O)O T333360 [1,1,0,0,0,0|1,0,0]=3 76 B13R0.280 CCCCCCCCCCS(=O)(=O)Cl CDS001203 [1,1,0,0,0,0|1,0,1]=4 77 B15R0.252 CCCCCCCCCCCCS(=O)(=O)Cl CDS001450 [0,2,0,0,0,0|1,0,1]=4 78 B15R0.254 CCCCCCCCCCCC(C)(O)CC S578177 [0,2,0,0,0,0|1,0,1]=4 79 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S869929 [0,2,0,0,0,0|0,0,1]=3 80 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S872393 [0,2,0,0,0,0|0,0,1]=3 81 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O S516155 [0,2,0,0,0,0|0,0,1]=3 82 B15R0.81 CCCCCCCCCCCNC(=O)CCl S382140 [0,2,0,0,0,0|1,0,0]=3 83 B15R0.84 CCCCCCCCCCCC(=O)N(C)C S346985 [0,2,0,0,0,0|1,0,0]=3 84 B15R0.324 CCCCCCCCCCC(Br)C(=O)OC S985864 [0,2,0,0,0,0|0,0,0]=2 85 B15R0.366 CCCCCCCCCCCC(=O)CCN S236551 [0,2,0,0,0,0|1,0,0]=3 86 B15R0.366 CCCCCCCCCCOC(=O)CC#N S551279 [0,2,0,0,0,0|2,0,0]=4 87 B15R0.366 CCOC(=O)CCCCCCCCCCBr S557498 [0,2,0,0,0,0|1,0,0]=3 88 B15R0.3221 CCCCCCCCCC(C)NC(=O)CCl S381837 [0,2,0,0,0,0|2,0,0]=4 89 B15R0.1997 CCCCCCCCCCC(CC)C(=O)Cl PH007938 [0,2,0,0,0,0|1,0,0]=3 90 B15R0.2402 CCCCCCCCS(=O)(=O)CCC(=O)O S233420 [0,2,0,0,0,0|1,0,0]=3 91 B15R0.164 CCCC/C=C\CCCCCCOC(=O)C R751197 [0,2,0,0,0,0|1,0,1]=4 92 B15R0.164 CCCCCCCCCCC/C=C/C(=O)C PH008562 [0,2,0,0,0,0|1,0,0]=3 93 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [0,2,0,0,0,0|1,0,0]=3 94 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,2,0,0,0,0|1,0,1]=4 95 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [0,2,0,0,0,0|0,0,0]=2 96 B13R1.28 CCCCCCCC1CCCCC1 S412422 [1,0,0,1,0,0|1,0,1]=4 97 B13R1.28 CCCCCCOC1CCCCO1 S35220 [1,0,0,1,0,0|1,0,1]=4 98 B13R1.119 CCCCCCCCC1OCCO1 T172561 [1,0,0,1,0,0|1,0,1]=4 99 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [1,0,0,1,0,0|2,0,0]=4 100 B13R1.603 CCC1CCCCCCCCC1=O T168572 [1,0,0,1,0,0|0,0,0]=2 101 B13R1.654 CCCCCCCC1CCCC1=O S362212 [1,0,0,1,0,0|0,0,0]=2 102 B13R1.2883 N1CCCCCCCCCCCC1 S457582 [1,0,0,1,0,0|1,0,1]=4 103 B13R1.380 CCCC1CCCCC1CC(=O)O L128902 [1,0,0,1,0,0|0,0,0]=2 104 B15R1.11631 COC(=O)CCCCCCCCC1CO1 PH011237 [0,1,0,1,0,0|1,0,0]=3 105 B15R1.962 COC(=O)NCCCCN1CCCCC1 PH013072 [0,1,0,1,0,0|2,0,0]=4 106 B15R1.11721 COC(=O)C1=CCCCCCCCCC1 T168297 [0,1,0,1,0,0|0,0,2]=4 107 B15R1.15405 C=CC1(CCCCCCCCCCC1)O R228672 [0,1,0,1,0,0|1,0,1]=4 108 B15R1.15405 CCC1(CCCCCCCCCCC1)O S578126 [0,1,0,1,0,0|1,0,1]=4 109 B15R1.9036 CC(=O)C1CCCCCCCCCCC1 R395722 [0,1,0,1,0,0|1,0,0]=3 110 B15R1.9036 O=C(O)C1=CCCCCCCCCCC1 T254339 [0,1,0,1,0,0|0,0,1]=3 111 B15R1.5919 C[C@@H](CCC(=O)O)CCC1CCCCC1 PH008025 [0,1,0,1,0,0|0,0,0]=2 112 B15R1.1188 CCCCCC1COCCC1OC(=O)C S528374 [0,1,0,1,0,0|2,0,0]=4 113 B15R2.13221 O=C1C=C2CCCCCCCC(C1)C2 T231983 [0,0,0,2,0,0|1,0,1]=4 114 B15R2.13221 [C@H]12CCCCCCC[C@H](C1)CC(=C)C2 T245003 [0,0,0,2,0,0|2,0,0]=4 115 B15R2.13221 [C@H]12CCCCCCC[C@H](C1)CC(=O)C2 T288896 [0,0,0,2,0,0|1,0,0]=3 116 B15R2.1668 CC(=O)OC1CCC2CCCCC2C1 S359939 [0,0,0,2,0,0|2,0,0]=4 117 B15R2.63 O=C(O)[C@@H]1CCCN1C2CCNCC2 CBR02433 [0,0,0,2,0,0|2,0,0]=4 118 B15R2.20799 COC1CCCC2C1C(=O)CCCC2 R174971 [0,0,0,2,0,0|2,0,0]=4