0 B13R0.2 C(=C\CCC(=O)OCC)\CCCCC R277754 [0,0,0,0,0,0|0,0,2]=2 1 B13R0.2 CCCCCCCCCC(=O)CCC CDS000692 [0,0,0,0,0,0|1,0,0]=1 2 B13R0.2 CCCCCCCCNC(=O)CC#N S281050 [0,0,0,0,0,0|3,0,1]=4 3 B13R0.2 CCOC(=O)CCCCCC/C=N/O T240664 [0,0,0,0,0,0|2,0,1]=3 4 B12R0.1 CCCCOCCOC(=O)CCC PH008717 [1,0,0,0,0,0|3,0,0]=4 5 B12R0.5 CCCCCCCCCCCCN S825913 [1,0,0,0,0,0|2,0,1]=4 6 B12R0.5 CCCCCCCCCCCCN S825956 [1,0,0,0,0,0|2,0,1]=4 7 B12R0.5 CCCCCCCCCCCCN S826987 [1,0,0,0,0,0|2,0,1]=4 8 B12R0.5 CCCCCCCCCCSCC S546925 [1,0,0,0,0,0|0,1,1]=3 9 B12R0.5 CCCCCCNCCCCCC S563226 [1,0,0,0,0,0|2,0,1]=4 10 B12R0.248 C=CC(=O)OCCCCCCCC CDS004485 [1,0,0,0,0,0|1,0,2]=4 11 B12R0.248 CCCCCC#CCCC(=O)OC S884480 [1,0,0,0,0,0|0,0,2]=3 12 B12R0.248 CCCCCCCCCC(=O)CC CDS000235 [1,0,0,0,0,0|0,0,0]=1 13 B12R0.248 CCCCCCCCCC(=O)NN S550280 [1,0,0,0,0,0|2,0,0]=3 14 B12R0.248 CCCCCCCCCC([NH3+])CO L498637 [1,0,0,0,0,0|2,0,1]=4 15 B12R0.248 CCCCCCCCNC(=O)CCl S376833 [1,0,0,0,0,0|2,0,0]=3 16 B12R0.248 CCCCCCCCOC(=O)CCl S530727 [1,0,0,0,0,0|2,0,0]=3 17 B12R0.248 COC(=O)CCCCCCCCI T266353 [1,0,0,0,0,0|1,0,0]=2 18 B14R0.1 CCOC(=O)CCSCCC(=O)OCC S459402 [0,1,0,0,0,0|2,0,1]=4 19 B14R0.83 CCCCCCCCC(Br)C(=O)OCC S377406 [0,1,0,0,0,0|0,0,0]=1 20 B14R0.391 CCCCCCCCNC(=O)CC(=O)C S561266 [0,1,0,0,0,0|2,0,1]=4 21 B14R0.391 CCCCCCCCOC(=O)CC(=O)C CDS000569 [0,1,0,0,0,0|2,0,1]=4 22 B14R0.493 CCCCCCCCCC(=O)NCCO R594741 [0,1,0,0,0,0|1,0,0]=2 23 B14R1.40 CCCCCCCCCC1=NCCS1 PH008238 [0,0,0,1,0,0|1,1,0]=3 24 B14R1.520 CCOC(=O)/C=C/OC1CCCCC1 PH008733 [0,0,0,1,0,0|1,0,2]=4 25 B14R1.598 CCOC(=O)CCC1CCCCC1=O S669148 [0,0,0,1,0,0|1,0,1]=3 26 B11R0.3 CC/C=C/CCCCCCCC PH003558 [2,0,0,0,0,0|0,0,1]=3 27 B11R0.3 CCCCCCCCCCSC S540161 [2,0,0,0,0,0|0,1,1]=4 28 B11R0.3 CCCCCCCCCSCC S547158 [2,0,0,0,0,0|0,1,0]=3 29 B11R0.3 COCCCCCCCCOC S344400 [2,0,0,0,0,0|1,0,1]=4 30 B11R0.4 CCCCCC#CC(=O)OCC S414107 [2,0,0,0,0,0|0,0,2]=4 31 B11R0.4 CCCCCCCC(=O)CCC CDS001481 [2,0,0,0,0,0|1,0,0]=3 32 B11R0.4 CCCCCCCC(=O)OCCl PH007966 [2,0,0,0,0,0|1,0,0]=3 33 B11R0.4 CCOC(=O)CCCCCCO R174513 [2,0,0,0,0,0|1,0,0]=3 34 B11R0.148 CCCCCC#CCCC(=O)C S884901 [2,0,0,0,0,0|0,0,2]=4 35 B11R0.148 CCCCCC/C=C/CC(=O)O CDS000299 [2,0,0,0,0,0|0,0,2]=4 36 B11R0.148 CCCCCCCCC=C(C)C T293466 [2,0,0,0,0,0|1,0,1]=4 37 B11R0.148 CCCCCCCCCC(=N)N PH012191 [2,0,0,0,0,0|2,0,0]=4 38 B11R0.148 CCCCCCCCCC(=O)N S549878 [2,0,0,0,0,0|1,0,0]=3 39 B11R0.148 CCCCCCCCCC(C)Br S452572 [2,0,0,0,0,0|1,0,1]=4 40 B11R0.148 CCCCCCCCCC(C)N S540293 [2,0,0,0,0,0|1,0,1]=4 41 B11R0.148 CCCCOCCOCC(=O)O CDS000206 [2,0,0,0,0,0|2,0,0]=4 42 B11R0.148 O=C(O)CCCCCCCCBr T333328 [2,0,0,0,0,0|1,0,0]=3 43 B11R0.148 O=C(O)CCCCCCCCO CDS018651 [2,0,0,0,0,0|1,0,0]=3 44 B13R0.88 CCOC(=O)NCCCCNC(C)C PH013076 [1,1,0,0,0,0|2,0,0]=4 45 B13R0.275 CCCCCC/C=C(\C)/C(=O)OCC S884383 [1,1,0,0,0,0|0,0,2]=4 46 B13R0.275 CCCCCCCC(Br)C(=O)OCC PH006096 [1,1,0,0,0,0|0,0,0]=2 47 B13R0.275 CCCCCCNC(=O)C(=O)OCC R622389 [1,1,0,0,0,0|1,0,1]=4 48 B13R0.335 CCCCCCCOC(=O)CC(C)C S630381 [1,1,0,0,0,0|2,0,0]=4 49 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [1,1,0,0,0,0|0,0,2]=4 50 B13R0.165 CCCCCCC(C)CCCCCC PH007361 [1,1,0,0,0,0|1,0,1]=4 51 B13R0.165 CCCCCCC(O)CCCCCC S544213 [1,1,0,0,0,0|1,0,1]=4 52 B13R0.165 CCOCCCC(Br)CCCOCC S809624 [1,1,0,0,0,0|1,0,1]=4 53 B13R0.336 CCCCCCCCCCNCCN PH000736 [1,1,0,0,0,0|1,0,1]=4 54 B13R0.336 CCCCCCCCCCOCC#N S240419 [1,1,0,0,0,0|0,0,2]=4 55 B13R0.336 CCCNCCCCCCNCCC S393959 [1,1,0,0,0,0|2,0,0]=4 56 B13R0.336 OC/C=C/CCCCCCCCCBr S881554 [1,1,0,0,0,0|2,0,0]=4 57 B13R0.150 CCCCCCCCCC(=O)N(C)C CDS001534 [1,1,0,0,0,0|1,0,0]=3 58 B13R0.274 CCCCCCCC(C)NC(=O)CCl S377171 [1,1,0,0,0,0|2,0,0]=4 59 B15R0.386 CCOC(=O)CCCCCCC(Br)[N+](=O)[O-] T152536 [0,2,0,0,0,0|2,0,0]=4 60 B15R0.2951 CCOC(=O)NCCCCNC(C)(C)CC PH013092 [0,2,0,0,0,0|2,0,0]=4 61 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O S516155 [0,2,0,0,0,0|0,0,1]=3 62 B15R0.366 CCCCCCCCCCCC(=O)CCN S236551 [0,2,0,0,0,0|2,0,0]=4 63 B15R0.366 CCOC(=O)CCCCCCCCCCBr S557498 [0,2,0,0,0,0|0,0,0]=2 64 B15R0.2002 C=CCCCCCCCCC(=O)OCC=C PH011078 [0,2,0,0,0,0|0,0,2]=4 65 B15R0.1737 CCOC(=O)NCCCCCNC(C)(C)C PH013036 [0,2,0,0,0,0|2,0,0]=4 66 B15R0.88 CCCCCCCCCC(=O)OCC(C)C CDS000575 [0,2,0,0,0,0|0,0,0]=2 67 B13R1.42 CCOC(=O)CCC1CCCCC1 R278807 [1,0,0,1,0,0|0,0,0]=2 68 B13R1.42 CCOC(=O)CCN1CCNCC1 CDS003594 [1,0,0,1,0,0|2,0,0]=4 69 B13R1.42 CCOC(=O)CCN1CCOCC1 S349437 [1,0,0,1,0,0|2,0,0]=4 70 B13R1.42 CCOC(=O)COC1CCCCO1 PH001194 [1,0,0,1,0,0|2,0,0]=4 71 B13R1.119 CCCCCCCCC1OCCO1 T172561 [1,0,0,1,0,0|0,0,2]=4 72 B13R1.404 CCOC(=O)CNCC1CCCO1 CDS021648 [1,0,0,1,0,0|2,0,0]=4 73 B13R1.463 CCOC(=O)C1CCCCCC1=O PH000254 [1,0,0,1,0,0|1,0,1]=4 74 B13R1.603 CCC1CCCCCCCCC1=O T168572 [1,0,0,1,0,0|1,0,0]=3 75 B13R1.654 CCCCCCCC1CCCC1=O S362212 [1,0,0,1,0,0|1,0,0]=3 76 B13R1.1575 CCOC(=O)NN1CCCCCC1 PH009331 [1,0,0,1,0,0|2,0,0]=4 77 B13R1.2851 CCCCCC1CC1C(=O)OCC T172472 [1,0,0,1,0,0|0,0,0]=2 78 B13R1.28 CCCCCCCC1CCCCC1 S412422 [1,0,0,1,0,0|1,0,1]=4 79 B13R1.2883 N1CCCCCCCCCCCC1 S457582 [1,0,0,1,0,0|1,0,1]=4 80 B13R1.528 COC(=O)CCC1CCCCC1=O S709735 [1,0,0,1,0,0|1,0,1]=4 81 B13R1.718 COC(=O)CCNC1CCOCC1 CDS023752 [1,0,0,1,0,0|2,0,0]=4 82 B15R1.35 CCCCCCCCCC1=NCCCS1 PH008219 [0,1,0,1,0,0|1,1,0]=4 83 B15R1.778 CCOC(=O)NCCCN1CCCCC1 PH013063 [0,1,0,1,0,0|1,0,0]=3 84 B15R1.528 CCCCCCCCCCC1=NCCS1 PH000888 [0,1,0,1,0,0|1,1,0]=4 85 B15R2.13221 O=C1C=C2CCCCCCCC(C1)C2 T231983 [0,0,0,2,0,0|1,0,1]=4 86 B15R2.13221 [C@H]12CCCCCCC[C@H](C1)CC(=C)C2 T245003 [0,0,0,2,0,0|2,0,0]=4 87 B15R2.13221 [C@H]12CCCCCCC[C@H](C1)CC(=O)C2 T288896 [0,0,0,2,0,0|1,0,0]=3 88 B15R2.74812 CCOC(=O)C1C2C1CCCCC=C2 T171409 [0,0,0,2,0,0|0,0,2]=4 89 B15R2.74812 CCOC(=O)C1C2C1CCCCCC2 T191620 [0,0,0,2,0,0|0,0,0]=2