0 B9R0.45 BrCCCCCCCCBr 3905 [0,0,0,0,0,0|2,0,1]=3 1 B9R0.45 C#CCCCCCCCO 13081 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.45 CCCCC#CCCCO 13076 [0,0,0,0,0,0|0,0,4]=4 3 B9R0.45 CCCCCC#CCCO 13073 [0,0,0,0,0,0|0,0,4]=4 4 B9R0.45 CCCCCCC#CCO 13067 [0,0,0,0,0,0|0,0,4]=4 5 B9R0.45 CCCCCCCCCBr 3809 [0,0,0,0,0,0|1,0,1]=2 6 B9R0.45 CCCCCCCCCI 3958 [0,0,0,0,0,0|1,0,1]=2 7 B9R0.45 ICCCCCCCCI 3851 [0,0,0,0,0,0|2,0,1]=3 8 B9R0.45 NCCCCNCCCN 36192 [0,0,0,0,0,0|3,0,1]=4 9 B9R0.45 OCCCCCCCCO 36148 [0,0,0,0,0,0|1,0,2]=3 10 B8R0.4 BrCCCCCCCBr 3887 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.4 C#CCCCCCCC 13060 [1,0,0,0,0,0|0,0,2]=3 12 B8R0.4 CCCCC#CCCO 13072 [1,0,0,0,0,0|0,0,3]=4 13 B8R0.4 CCCCCC#CCO 13066 [1,0,0,0,0,0|0,0,3]=4 14 B8R0.4 CCCCCCCCI 3959 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.4 CCCCC\C=C\CO 18916 [1,0,0,0,0,0|0,0,3]=4 16 B8R0.4 CCCOCCCCCl 1931 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.4 OCCCCCCCO 11489 [1,0,0,0,0,0|1,0,1]=3 18 B10R0.4 C=CCCCCCCC(=O)O 27146 [0,1,0,0,0,0|0,0,2]=3 19 B10R0.4 CCCCCCCCB(O)O 29487 [0,1,0,0,0,0|1,0,1]=3 20 B10R0.4 CCCCCCCCN(C)C 35306 [0,1,0,0,0,0|2,0,0]=3 21 B10R0.4 NCCCCCCCC(=O)O 13165 [0,1,0,0,0,0|1,0,0]=2 22 B10R0.4 NCCOCCOCC(=O)O 33692 [0,1,0,0,0,0|3,0,0]=4 23 B10R0.71 BrCCCCCCCCCBr 3900 [0,1,0,0,0,0|1,0,1]=3 24 B10R0.71 CCCCCCC#CCCO 13074 [0,1,0,0,0,0|0,0,3]=4 25 B10R0.71 CCCCCCCC#CCO 11035 [0,1,0,0,0,0|0,0,3]=4 26 B10R0.71 CCCCCCCCCCBr 2457 [0,1,0,0,0,0|1,0,1]=3 27 B10R0.71 CCCCCCCCCCI 3942 [0,1,0,0,0,0|1,0,1]=3 28 B10R0.71 CCCCOCCOCCO 12838 [0,1,0,0,0,0|1,0,2]=4 29 B10R0.71 ClCCCCOCCCCCl 27344 [0,1,0,0,0,0|2,0,1]=4 30 B10R0.71 ICCCCCCCCCI 3850 [0,1,0,0,0,0|1,0,1]=3 31 B10R0.71 OCCCCCCCCCBr 23429 [0,1,0,0,0,0|0,0,2]=3 32 B10R1.4 CCOC1=CCCCC1=O 17651 [0,0,0,1,0,0|1,0,2]=4 33 B10R1.4 CN1CCCCC1CCCl 6740 [0,0,0,1,0,0|2,0,1]=4 34 B10R1.7 NC1CCCCCNC1=O 14099 [0,0,0,1,0,0|2,0,0]=3 35 B10R1.17 CCCCC1CCNCC1 2453 [0,0,0,1,0,0|2,0,1]=4 36 B10R1.17 CCCCC1CCNCC1 2488 [0,0,0,1,0,0|2,0,1]=4 37 B10R1.17 CCOCC1CCCCN1 17612 [0,0,0,1,0,0|2,0,1]=4 38 B10R1.17 COCCC1CCCCN1 23951 [0,0,0,1,0,0|2,0,1]=4 39 B10R1.17 OCCCC1CCNCC1 16201 [0,0,0,1,0,0|1,0,2]=4 40 B10R1.20 CNC1CCCCC1NC 12674 [0,0,0,1,0,0|3,0,0]=4 41 B10R1.20 CN[C@@H]1CCCC[C@H]1NC 16304 [0,0,0,1,0,0|3,0,0]=4 42 B10R1.20 CN[C@@H]1CCCC[C@H]1NC 6786 [0,0,0,1,0,0|3,0,0]=4 43 B10R1.20 CN[C@H]1CCCC[C@@H]1NC 12676 [0,0,0,1,0,0|3,0,0]=4 44 B10R1.29 CCCCN1CCCC1=O 9159 [0,0,0,1,0,0|1,0,0]=2 45 B10R1.85 ClCCN1CCCCCC1 21389 [0,0,0,1,0,0|2,0,1]=4 46 B10R1.85 NCCN1CCCCCC1 23366 [0,0,0,1,0,0|2,0,1]=4 47 B7R0.1 BrCCCCCCBr 3894 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.1 C#CCCCCCC 13059 [2,0,0,0,0,0|0,0,2]=4 49 B7R0.1 C=CCCCCCBr 26398 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.1 C=CCCCCCCl 25249 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.1 CCCCCCCBr 3775 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.1 CCCCCCCI 3944 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.1 CCOCCCCCl 1933 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.1 ICCCCCCI 3846 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.1 NCCCCCCO 13750 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.1 O=CCCCCC=O 21301 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.1 OCCCCCCCl 16921 [2,0,0,0,0,0|1,0,1]=4 58 B9R0.2 CC(=O)OCCCCCCl 3676 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.2 CC(C)CCCCCCBr 18956 [1,1,0,0,0,0|1,0,0]=3 60 B9R0.2 CCCCCCCC(=O)[O-] 12870 [1,1,0,0,0,0|0,0,0]=2 61 B9R0.46 CCC(C)CCCCCBr 18977 [1,1,0,0,0,0|1,0,0]=3 62 B9R0.46 CCCCCCC(C)CBr 18952 [1,1,0,0,0,0|1,0,0]=3 63 B9R0.46 CCCCCCC(O)CO 36051 [1,1,0,0,0,0|0,0,1]=3 64 B11R0.40 CCCCCCCCC(O)CO 12680 [0,2,0,0,0,0|0,0,2]=4 65 B11R0.46 CCCCOC(=O)CCC(C)=O 11224 [0,2,0,0,0,0|1,0,1]=4 66 B11R0.147 CCCCC(O)CCCC(=O)O 9714 [0,2,0,0,0,0|0,0,0]=2 67 B11R0.148 CCCCCCCCCC(=O)[O-] 29720 [0,2,0,0,0,0|0,0,0]=2 68 B11R0.148 CCCCCCCCC[C@H](C)O 15557 [0,2,0,0,0,0|0,0,2]=4 69 B11R0.148 COCCOCCOCC(=O)O 31987 [0,2,0,0,0,0|2,0,0]=4 70 B11R0.159 CCCCCCCCS(=O)(=O)[O-] 25501 [0,2,0,0,0,0|1,0,0]=3 71 B11R0.3 BrCCCCCCCCCCBr 3873 [0,2,0,0,0,0|1,0,1]=4 72 B11R0.3 CCCCCCCCCCCBr 3840 [0,2,0,0,0,0|1,0,1]=4 73 B11R0.3 CCCCCCCCCCCO 35937 [0,2,0,0,0,0|0,0,2]=4 74 B11R0.3 ICCCCCCCCCCI 3844 [0,2,0,0,0,0|1,0,1]=4 75 B11R0.3 OCCCCCCCCCCBr 36230 [0,2,0,0,0,0|0,0,2]=4 76 B9R1.5 CN1CCCCCC1=O 36383 [1,0,0,1,0,0|1,0,0]=3 77 B9R1.5 NC1CCCCNC1=O 20137 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.5 N[C@@H]1CCCCNC1=O 30434 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.5 N[C@H]1CCCCNC1=O 14097 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.8 BrCCC1CCOCC1 16818 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.8 CCCC1CCNCC1 2452 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.8 CCCC1CCNCC1 2489 [1,0,0,1,0,0|1,0,1]=4 83 B9R1.8 CCC[C@@H]1CCCCN1 15600 [1,0,0,1,0,0|1,0,0]=3 84 B9R1.8 CCC[C@H]1CCCCN1 15602 [1,0,0,1,0,0|1,0,0]=3 85 B9R1.8 COCC1CCCCN1 17613 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.8 ClCCN1CCCCC1 6742 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.8 ClCCN1CCCCC1 7730 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.8 N#CCC1CCCCC1 31720 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.8 NCCC1CCCCO1 17887 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.8 NCCC1CCOCC1 9727 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.8 NCCC1CCOCC1 9732 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.8 OCCC1CCCCN1 7711 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.8 OCCC1CCNCC1 6947 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.12 CCCCN1CCCC1 14061 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.12 ClCCCN1CCCC1 23184 [1,0,0,1,0,0|2,0,0]=4 96 B9R1.12 ClCCCN1CCCC1 25574 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.12 O=CCCC1OCCO1 25151 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.14 CCN1CCCC1CN 18591 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.14 CCN1CCC[C@@H]1CN 11067 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.14 CCN1CCC[C@H]1CN 18590 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.15 CCC1CCCOC1=O 26311 [1,0,0,1,0,0|1,0,0]=3 102 B9R1.15 CN1CCCCC1CN 8033 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.15 CN1CCCCC1CO 8873 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.15 COC1COCCC1=O 24387 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.15 O=C1CCCCC1CO 20380 [1,0,0,1,0,0|1,0,0]=3 106 B9R1.33 CCCN1CCCC1=O 9160 [1,0,0,1,0,0|1,0,0]=3 107 B9R1.33 CN1CCCC1CCCl 15696 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.33 CN1CCC[C@@H]1CCN 20495 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.33 CN1CCC[C@@H]1CCN 24315 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.33 CN1CCC[C@H]1CCN 20496 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.89 O=CC1CCCCCC1 16219 [1,0,0,1,0,0|0,0,0]=2 112 B9R1.89 OCC1CCCCCC1 16220 [1,0,0,1,0,0|0,0,1]=3 113 B11R1.117 NCCN1CCCCCCC1 23932 [0,1,0,1,0,0|1,0,1]=4 114 B11R1.199 CCOC(=O)C1CCCC1=O 14157 [0,1,0,1,0,0|1,0,1]=4 115 B11R1.86 CN(C)CC1CCCCC1=O 27055 [0,1,0,1,0,0|1,0,0]=3 116 B11R1.86 CN(C)CC1CCCCC1=O 35621 [0,1,0,1,0,0|1,0,0]=3 117 B11R1.90 O=C(O)CCC1NCCC1O 24474 [0,1,0,1,0,0|2,0,0]=4 118 B11R1.90 O=C(O)CC[C@@H]1NCC[C@@H]1O 24473 [0,1,0,1,0,0|2,0,0]=4 119 B11R1.90 O=C(O)CC[C@@H]1NCC[C@H]1O 24472 [0,1,0,1,0,0|2,0,0]=4 120 B11R1.90 O=C(O)CC[C@H]1NCC[C@@H]1O 24470 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.90 O=C(O)CC[C@H]1NCC[C@H]1O 24471 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.91 CC(=O)CCN1CCOCC1 15916 [0,1,0,1,0,0|2,0,0]=4 123 B11R1.91 O=C(O)CCC1CCCCC1 20248 [0,1,0,1,0,0|0,0,0]=2 124 B11R1.91 O=C(O)CCC1CCNCC1 19136 [0,1,0,1,0,0|1,0,0]=3 125 B11R1.143 N[C@@H]1CCCCC[C@@H]1C(=O)O 23253 [0,1,0,1,0,0|1,0,0]=3 126 B11R1.172 O=C(O)CCCN1CCCC1 23548 [0,1,0,1,0,0|1,0,0]=3 127 B11R1.193 COC[C@@H]1CCCN1C(N)=O 24403 [0,1,0,1,0,0|2,0,0]=4 128 B11R1.742 O=C(O)CC1CCCCCC1 16200 [0,1,0,1,0,0|0,0,0]=2 129 B11R1.17 CC1CCCCN1CCCN 20240 [0,1,0,1,0,0|1,0,1]=4 130 B11R1.17 CCCCC1CCCCC1=O 20238 [0,1,0,1,0,0|0,0,0]=2 131 B11R1.28 NCCCNC1CCCCC1 20249 [0,1,0,1,0,0|1,0,1]=4 132 B11R1.28 OCCCCC1CCCCC1 16196 [0,1,0,1,0,0|0,0,2]=4 133 B11R1.381 CCN1CCCC[C@H](N)C1=O 6395 [0,1,0,1,0,0|1,0,0]=3 134 B11R1.900 CCCCC1(O)CCCCC1 20384 [0,1,0,1,0,0|1,0,1]=4 135 B11R2.20 C1CCC2NCCCC2C1 5848 [0,0,0,2,0,0|1,0,1]=4 136 B11R2.565 BrB1C2CCCC1CCC2 18304 [0,0,0,2,0,0|2,0,0]=4 137 B11R2.565 IB1C2CCCC1CCC2 35992 [0,0,0,2,0,0|2,0,0]=4 138 B11R2.1 O=C1CCC2CNCCN12 16147 [0,0,0,2,0,0|2,0,0]=4 139 B11R2.3 O=C1NCCC12CCCC2 23931 [0,0,0,2,0,0|1,0,0]=3 140 B11R2.3 O=C1NCCC12CCNC2 34326 [0,0,0,2,0,0|2,0,0]=4