0 B10R0.74 CCCCCC#CC(=O)OC 45055 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.2 CC(=O)OCCCCCCl 3676 [1,0,0,0,0,0|2,0,0]=3 2 B9R0.2 CC(C)CCCCCCBr 18956 [1,0,0,0,0,0|2,0,1]=4 3 B9R0.2 CCCCCCCC(=O)[O-] 12870 [1,0,0,0,0,0|1,0,0]=2 4 B9R0.45 BrCCCCCCCCBr 3905 [1,0,0,0,0,0|2,0,1]=4 5 B9R0.45 CCCCCCC#CCO 13067 [1,0,0,0,0,0|1,0,2]=4 6 B9R0.45 CCCCCCCCCBr 3809 [1,0,0,0,0,0|1,0,1]=3 7 B9R0.45 CCCCCCCCCI 3958 [1,0,0,0,0,0|1,0,1]=3 8 B9R0.45 ICCCCCCCCI 3851 [1,0,0,0,0,0|2,0,1]=4 9 B9R0.45 OCCCCCCCCO 36148 [1,0,0,0,0,0|2,0,1]=4 10 B9R0.46 CCC(C)CCCCCBr 18977 [1,0,0,0,0,0|2,0,1]=4 11 B9R0.46 CCCCCCC(C)CBr 18952 [1,0,0,0,0,0|2,0,1]=4 12 B9R0.46 CCCCCCC(O)CO 36051 [1,0,0,0,0,0|1,0,2]=4 13 B9R0.46 COC(=O)CCCCCBr 16910 [1,0,0,0,0,0|2,0,0]=3 14 B11R0.40 CCCCCCCCC(O)CO 12680 [0,1,0,0,0,0|1,0,2]=4 15 B11R0.106 COC(=O)CCCCC(=O)OC 35801 [0,1,0,0,0,0|2,0,1]=4 16 B11R1.1 CN1CCC(CCCN)CC1 32031 [0,0,0,1,0,0|3,0,0]=4 17 B11R1.1 CN1CCC(CCCO)CC1 34751 [0,0,0,1,0,0|3,0,0]=4 18 B11R1.40 COC(=O)CC1CCCCC1 20243 [0,0,0,1,0,0|1,0,0]=2 19 B11R1.40 COC(=O)CC1CCCNC1 11376 [0,0,0,1,0,0|2,0,0]=3 20 B11R1.40 COC(=O)CC1CCNCC1 14078 [0,0,0,1,0,0|2,0,0]=3 21 B11R1.40 COC(=O)CC1CCNCC1 14079 [0,0,0,1,0,0|2,0,0]=3 22 B11R1.40 COC(=O)CC1COCCN1 24086 [0,0,0,1,0,0|3,0,0]=4 23 B11R1.40 COC(=O)C[C@@H]1CCCNC1 11381 [0,0,0,1,0,0|2,0,0]=3 24 B11R1.40 COC(=O)C[C@@H]1COCCN1 17872 [0,0,0,1,0,0|3,0,0]=4 25 B11R1.40 COC(=O)C[C@H]1CCCNC1 11385 [0,0,0,1,0,0|2,0,0]=3 26 B11R1.222 COC(=O)[C@H]1COCC[C@H]1N 19309 [0,0,0,1,0,0|3,0,0]=4 27 B8R0.4 BrCCCCCCCBr 3887 [2,0,0,0,0,0|2,0,0]=4 28 B8R0.4 C#CCCCCCCC 13060 [2,0,0,0,0,0|0,0,2]=4 29 B8R0.4 CCCCCCCCI 3959 [2,0,0,0,0,0|1,0,0]=3 30 B8R0.4 CCCCC\C=C\CO 18916 [2,0,0,0,0,0|1,0,1]=4 31 B8R0.4 CCCOCCCCCl 1931 [2,0,0,0,0,0|2,0,0]=4 32 B8R0.4 OCCCCCCCO 11489 [2,0,0,0,0,0|2,0,0]=4 33 B8R0.7 CC(=O)OCCCCCl 13100 [2,0,0,0,0,0|2,0,0]=4 34 B8R0.7 CCCCCCC(C)=O 26418 [2,0,0,0,0,0|0,0,0]=2 35 B8R0.7 CCCCCCC(C)O 21480 [2,0,0,0,0,0|0,0,2]=4 36 B8R0.7 CCCCCC[C@@H](C)N 6754 [2,0,0,0,0,0|1,0,1]=4 37 B8R0.7 CCCCCC[C@@H](C)O 6072 [2,0,0,0,0,0|0,0,2]=4 38 B8R0.7 CCCCCC[C@H](C)N 6748 [2,0,0,0,0,0|1,0,1]=4 39 B8R0.7 CCCCCC[C@H](C)O 17259 [2,0,0,0,0,0|0,0,2]=4 40 B8R0.7 CCCCCC[C@H](C)O 6073 [2,0,0,0,0,0|0,0,2]=4 41 B8R0.7 NCCCCCC(=O)O 35821 [2,0,0,0,0,0|2,0,0]=4 42 B8R0.7 O=C(O)CCCCCBr 3777 [2,0,0,0,0,0|2,0,0]=4 43 B8R0.6 CCCSCC(=O)OC 28955 [2,0,0,0,0,0|2,0,0]=4 44 B8R0.6 COC(=O)CCCCN 31883 [2,0,0,0,0,0|2,0,0]=4 45 B10R0.3 CCOC(=O)CCCC(C)=O 27277 [1,1,0,0,0,0|1,0,1]=4 46 B10R0.4 C=CCCCCCCC(=O)O 27146 [1,1,0,0,0,0|1,0,1]=4 47 B10R0.4 CCCCCCCCN(C)C 35306 [1,1,0,0,0,0|2,0,0]=4 48 B10R0.4 NCCCCCCCC(=O)O 13165 [1,1,0,0,0,0|1,0,0]=3 49 B10R0.6 NCCCC[C@H](N)CC(=O)O 30079 [1,1,0,0,0,0|2,0,0]=4 50 B10R0.22 CCCCCCCS(=O)(=O)[O-] 25500 [1,1,0,0,0,0|2,0,0]=4 51 B10R0.75 CNCCCCC(N)C(=O)O 27554 [1,1,0,0,0,0|2,0,0]=4 52 B10R0.71 BrCCCCCCCCCBr 3900 [1,1,0,0,0,0|1,0,1]=4 53 B10R0.71 CCCCCCC#CCCO 13074 [1,1,0,0,0,0|0,0,2]=4 54 B10R0.71 CCCCCCCC#CCO 11035 [1,1,0,0,0,0|0,0,2]=4 55 B10R0.71 CCCCCCCCCCBr 2457 [1,1,0,0,0,0|0,0,1]=3 56 B10R0.71 CCCCCCCCCCI 3942 [1,1,0,0,0,0|0,0,1]=3 57 B10R0.71 CCCCOCCOCCO 12838 [1,1,0,0,0,0|2,0,0]=4 58 B10R0.71 ICCCCCCCCCI 3850 [1,1,0,0,0,0|1,0,1]=4 59 B10R0.71 OCCCCCCCCCBr 23429 [1,1,0,0,0,0|1,0,1]=4 60 B10R0.83 COC(=O)[C@@H](N)CCCCN 18979 [1,1,0,0,0,0|2,0,0]=4 61 B12R0.248 CCCCCCCCOC(=O)CN 12487 [0,2,0,0,0,0|1,0,0]=3 62 B12R0.248 COC(=O)CCCCCCCCO 18968 [0,2,0,0,0,0|1,0,0]=3 63 B10R1.18 CC(=O)NC1CCNCC1 9227 [1,0,0,1,0,0|2,0,0]=4 64 B10R1.18 CC(=O)OC1CCNCC1 35466 [1,0,0,1,0,0|2,0,0]=4 65 B10R1.18 O=C(O)CC1CCNCC1 30432 [1,0,0,1,0,0|2,0,0]=4 66 B10R1.18 O=C(O)CC1CCOCC1 9729 [1,0,0,1,0,0|2,0,0]=4 67 B10R1.61 CN1CCCCC1C(=O)O 8006 [1,0,0,1,0,0|2,0,0]=4 68 B10R1.66 O=C(Cl)CCC1CCCC1 21363 [1,0,0,1,0,0|1,0,0]=3 69 B10R1.17 CCCCC1CCNCC1 2453 [1,0,0,1,0,0|1,0,0]=3 70 B10R1.17 CCCCC1CCNCC1 2488 [1,0,0,1,0,0|1,0,0]=3 71 B10R1.17 CCCCN1CCNCC1 9280 [1,0,0,1,0,0|2,0,0]=4 72 B10R1.17 CCCCN1CCOCC1 16812 [1,0,0,1,0,0|2,0,0]=4 73 B10R1.17 CCOCC1CCCCN1 17612 [1,0,0,1,0,0|2,0,0]=4 74 B10R1.17 OCCCC1CCNCC1 16201 [1,0,0,1,0,0|2,0,0]=4 75 B10R1.1 CCCC1CCC(=O)CC1 14023 [1,0,0,1,0,0|0,0,0]=2 76 B10R1.1 CCCN1CCC(=O)CC1 2038 [1,0,0,1,0,0|1,0,0]=3 77 B10R1.15 COC(=O)C1CCCCC1 11146 [1,0,0,1,0,0|1,0,0]=3 78 B10R1.15 COC(=O)C1CCCCN1 9441 [1,0,0,1,0,0|2,0,0]=4 79 B10R1.15 COC(=O)C1CCCCO1 19541 [1,0,0,1,0,0|2,0,0]=4 80 B10R1.15 COC(=O)C1CCCNC1 11756 [1,0,0,1,0,0|2,0,0]=4 81 B10R1.15 COC(=O)C1CCNCC1 7745 [1,0,0,1,0,0|2,0,0]=4 82 B10R1.15 COC(=O)C1CCOCC1 9715 [1,0,0,1,0,0|2,0,0]=4 83 B10R1.15 COC(=O)[C@H]1CCCCN1 24184 [1,0,0,1,0,0|2,0,0]=4 84 B10R1.15 NCC(=O)N1CCCCC1 9268 [1,0,0,1,0,0|2,0,0]=4 85 B10R1.15 O=C(CCl)N1CCCCC1 8026 [1,0,0,1,0,0|2,0,0]=4 86 B10R1.149 COC(=O)C1CCCC1O 17158 [1,0,0,1,0,0|2,0,0]=4 87 B12R1.32 CCOC(=O)CC1CCCCC1 20245 [0,1,0,1,0,0|0,0,0]=2 88 B12R1.32 CCOC(=O)CC1CCCNC1 11387 [0,1,0,1,0,0|1,0,0]=3 89 B12R1.32 CCOC(=O)CC1CCCNC1 8013 [0,1,0,1,0,0|1,0,0]=3 90 B12R1.32 CCOC(=O)CC1CCNCC1 11435 [0,1,0,1,0,0|1,0,0]=3 91 B12R1.32 CCOC(=O)CC1CCNCC1 8015 [0,1,0,1,0,0|1,0,0]=3 92 B12R1.32 CCOC(=O)CC1CCOCC1 9731 [0,1,0,1,0,0|1,0,0]=3 93 B12R1.32 CCOC(=O)CC1COCCN1 17653 [0,1,0,1,0,0|2,0,0]=4 94 B12R1.32 CCOC(=O)C[C@H]1CCCNC1 11396 [0,1,0,1,0,0|1,0,0]=3 95 B12R1.308 CCOC(=O)C1CCCCC1N 15632 [0,1,0,1,0,0|1,0,0]=3 96 B12R1.308 CCOC(=O)C1CCCCC1O 20254 [0,1,0,1,0,0|1,0,0]=3 97 B12R1.308 CCOC(=O)C1CCCCN1C 11770 [0,1,0,1,0,0|1,0,0]=3 98 B12R1.318 CCOC(=O)CC1CCCC1=O 23864 [0,1,0,1,0,0|1,0,1]=4 99 B12R1.1 CCCCCC1CCC(O)CC1 20385 [0,1,0,1,0,0|0,0,2]=4 100 B12R1.124 CC(C)C(=O)C1CCCCC1=O 12112 [0,1,0,1,0,0|1,0,1]=4 101 B12R1.16 CCOC(=O)C1CCC(=O)CC1 11068 [0,1,0,1,0,0|1,0,1]=4 102 B12R2.24 O=C1CN[C@@H]2CCCC[C@H]2N1 27658 [0,0,0,2,0,0|2,0,0]=4 103 B12R2.24 O=C1CN[C@H]2CCCC[C@@H]2N1 27657 [0,0,0,2,0,0|2,0,0]=4 104 B12R2.1175 O=C1CCC2(CC1)OCCO2 9959 [0,0,0,2,0,0|2,0,0]=4 105 B12R2.2918 O=C1CC2(CCCCC2)CN1 15198 [0,0,0,2,0,0|1,0,0]=3 106 B12R2.2918 O=C1CC2(CCCCC2)CN1 20713 [0,0,0,2,0,0|1,0,0]=3 107 B12R2.2918 O=C1CC2(CCNCC2)CN1 21045 [0,0,0,2,0,0|2,0,0]=4 108 B12R2.2918 O=C1CC2(CCNCC2)CN1 25393 [0,0,0,2,0,0|2,0,0]=4 109 B12R2.1585 COC(=O)C1CCC2OC2C1 21984 [0,0,0,2,0,0|2,0,0]=4