0 B7R0.1 BrCCCCCCBr 26744 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.1 C#CCCCCCC 27226 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.1 CCCC#CCCC 27223 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.1 CCCC#CCCO 27560 [0,0,0,0,0,0|0,1,2]=3 4 B7R0.1 CCCCCCC=O 30760 [0,0,0,0,0,0|0,1,1]=2 5 B7R0.1 CCCCCCCO 30761 [0,0,0,0,0,0|0,1,0]=1 6 B7R0.1 NCCCCCCN 07374 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.1 NCCCCCCO 14317 [0,0,0,0,0,0|1,1,0]=2 8 B7R0.1 NCCSSCCN 05024 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.1 O=CCCCCCCl 26394 [0,0,0,0,0,0|1,1,1]=3 10 B6R0.6 CCC#CCCO 26852 [1,0,0,0,0,0|0,1,2]=4 11 B6R0.6 CCCCCC=O 24524 [1,0,0,0,0,0|0,1,1]=3 12 B6R0.6 CC\C=C/CCO 29788 [1,0,0,0,0,0|0,1,2]=4 13 B6R0.6 ClCCOCCCl 32063 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.6 NCCCCCO 15142 [1,0,0,0,0,0|1,1,0]=3 15 B6R0.6 OCCCCCO 01575 [1,0,0,0,0,0|1,1,0]=3 16 B8R0.4 CCCCC#CCCO 27561 [0,1,0,0,0,0|0,1,1]=3 17 B8R0.4 CCCCCOCCO 11137 [0,1,0,0,0,0|0,1,0]=2 18 B8R0.4 CCCCOCCCC 31925 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.4 COCCOCCOC 14098 [0,1,0,0,0,0|2,1,0]=4 20 B8R0.4 OCCCCCCCO 21818 [0,1,0,0,0,0|0,1,0]=2 21 B8R0.6 C#CC(O)CCCCC 26915 [0,1,0,0,0,0|1,0,1]=3 22 B8R0.6 C=CC(O)CCCCC 31191 [0,1,0,0,0,0|1,0,1]=3 23 B8R0.6 COC(=O)CCCCBr 26743 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.6 COC(=O)CCCCCl 27779 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.7 CC(=O)OCCCCCl 22585 [0,1,0,0,0,0|2,0,1]=4 26 B8R0.7 CCCCCCC(=O)O 30743 [0,1,0,0,0,0|0,1,1]=3 27 B8R0.7 CCCCCC[C@@H](C)O 24592 [0,1,0,0,0,0|0,1,0]=2 28 B8R0.7 NCCCCCC(=O)O 02556 [0,1,0,0,0,0|1,1,1]=4 29 B8R0.7 O=C(Cl)CCCCCBr 26761 [0,1,0,0,0,0|1,1,1]=4 30 B8R0.7 O=C(O)CCCCCBr 24477 [0,1,0,0,0,0|1,1,1]=4 31 B8R0.7 O=C(O)CCCCCS 29135 [0,1,0,0,0,0|1,0,1]=3 32 B8R1.2 CCN1CCNCC1 27742 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.2 CNC1CCNCC1 20318 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.2 CNC1CCOCC1 17536 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.2 CNC1CCOCC1 19444 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.2 COC1CCNCC1 20310 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.2 NCC1CCCCO1 19333 [0,0,0,1,0,0|1,1,0]=3 38 B8R1.2 NCC1CCCOC1 17780 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.2 NCC1COCCO1 17221 [0,0,0,1,0,0|2,1,0]=4 40 B8R1.2 NNC1CCCCC1 31309 [0,0,0,1,0,0|2,0,0]=3 41 B8R1.2 NOC1CCCCO1 31337 [0,0,0,1,0,0|2,1,0]=4 42 B8R1.2 O=CC1CCCCC1 24451 [0,0,0,1,0,0|0,1,1]=3 43 B8R1.2 O=CC1CCCOC1 18226 [0,0,0,1,0,0|1,1,1]=4 44 B8R1.2 O=CC1CCOCC1 17391 [0,0,0,1,0,0|1,1,1]=4 45 B8R1.2 OCC1CCNCC1 28956 [0,0,0,1,0,0|1,1,0]=3 46 B8R1.5 BrC1CCCCC1Br 27789 [0,0,0,1,0,0|2,0,0]=3 47 B8R1.5 N[C@@H]1CCCC[C@H]1N 23182 [0,0,0,1,0,0|2,0,0]=3 48 B8R1.5 N[C@H]1CCCC[C@@H]1N 23183 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.8 COC[C@@H]1CCCN1 06620 [0,0,0,1,0,0|2,0,0]=3 50 B8R1.8 COC[C@H]1CCCN1 12146 [0,0,0,1,0,0|2,0,0]=3 51 B8R1.8 NCCC1CCCC1 18718 [0,0,0,1,0,0|1,0,0]=2 52 B8R1.8 OCCN1CCCC1 26862 [0,0,0,1,0,0|1,1,0]=3 53 B8R1.10 CCCOC1CNC1 20151 [0,0,0,1,0,0|3,0,0]=4 54 B8R1.11 CCN1CCCC1=O 26864 [0,0,0,1,0,0|1,1,1]=4 55 B8R1.22 OC1CCCNCC1 19288 [0,0,0,1,0,0|1,1,0]=3 56 B5R0.2 BrCCCCBr 07234 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.2 C#CCCCC 27224 [2,0,0,0,0,0|0,0,2]=4 58 B5R0.2 COCCCCl 17320 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.2 COCCOC 03668 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.2 CSCCCO 29789 [2,0,0,0,0,0|1,1,0]=4 61 B5R0.2 NCCCCN 21982 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.2 NCCCCN 21983 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.2 NCCCCO 14276 [2,0,0,0,0,0|1,1,0]=4 64 B7R0.3 CCCC[C@@H](N)CO 16568 [1,1,0,0,0,0|0,1,0]=3 65 B7R0.3 CCCC[C@H](N)CO 16569 [1,1,0,0,0,0|0,1,0]=3 66 B7R0.3 CSCCC(N)CO 12387 [1,1,0,0,0,0|1,1,0]=4 67 B7R0.3 CSCC[C@@H](N)CO 03205 [1,1,0,0,0,0|1,1,0]=4 68 B7R0.3 CSCC[C@H](N)CO 03204 [1,1,0,0,0,0|1,1,0]=4 69 B7R0.7 CCCN(C)CCC 22423 [1,1,0,0,0,0|1,0,0]=3 70 B9R0.5 CCCCCC(=O)CCC 22454 [0,2,0,0,0,0|1,0,0]=3 71 B9R0.5 CCOC(=O)CCCCBr 00403 [0,2,0,0,0,0|1,0,1]=4 72 B9R0.8 COCC[C@H](O)[C@H](O)CO 29253 [0,2,0,0,0,0|1,1,0]=4 73 B9R0.18 CCCCN(C)CCCC 22424 [0,2,0,0,0,0|1,0,0]=3 74 B9R0.2 CCCCCCCB(O)O 28916 [0,2,0,0,0,0|0,1,0]=3 75 B9R0.2 CCCCCCCC(=O)O 30738 [0,2,0,0,0,0|0,1,0]=3 76 B9R0.2 CCCCCCCC(=O)[O-] 00268 [0,2,0,0,0,0|0,1,0]=3 77 B9R0.2 NCCCCCCC(=O)O 05412 [0,2,0,0,0,0|0,1,1]=4 78 B9R0.2 NCCCCCCC(=O)O 29725 [0,2,0,0,0,0|0,1,1]=4 79 B9R0.45 CCCCCCNCCN 18212 [0,2,0,0,0,0|1,0,0]=3 80 B9R0.45 CCCNCCNCCC 22311 [0,2,0,0,0,0|1,0,0]=3 81 B9R0.45 NCCCCNCCCN 21510 [0,2,0,0,0,0|1,0,0]=3 82 B9R0.45 NCCCCNCCCN 21808 [0,2,0,0,0,0|1,0,0]=3 83 B9R0.45 NCCOCCOCCN 23035 [0,2,0,0,0,0|2,0,0]=4 84 B9R0.45 NCCOCCOCCO 23017 [0,2,0,0,0,0|1,1,0]=4 85 B9R0.45 OCCCCCCCCO 22007 [0,2,0,0,0,0|0,1,0]=3 86 B9R0.46 CCCCCCC(=O)OC 30763 [0,2,0,0,0,0|0,1,1]=4 87 B9R0.46 COC(=O)CCCCCBr 28157 [0,2,0,0,0,0|1,0,1]=4 88 B9R0.50 CCN(CC)CCCCN 22400 [0,2,0,0,0,0|2,0,0]=4 89 B9R0.38 CCCCCCS(=O)(=O)[O-] 22840 [0,2,0,0,0,0|1,1,0]=4 90 B9R0.38 CCCCCCS(=O)(=O)[O-] 22957 [0,2,0,0,0,0|1,1,0]=4 91 B7R1.1 ClCC1CCNC1 20120 [1,0,0,1,0,0|2,0,0]=4 92 B7R1.1 OCC1CCNC1 19499 [1,0,0,1,0,0|1,1,0]=4 93 B7R1.1 OC[C@@H]1CCCN1 03214 [1,0,0,1,0,0|1,1,0]=4 94 B7R1.1 OC[C@H]1CCCN1 03215 [1,0,0,1,0,0|1,1,0]=4 95 B7R1.3 BrC1CCCCC1 26900 [1,0,0,1,0,0|1,0,0]=3 96 B7R1.3 BrC1CCCNC1 20113 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.3 BrC1CCCOC1 20114 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.3 BrC1CCOCC1 20248 [1,0,0,1,0,0|2,0,0]=4 99 B7R1.3 CC1CCCCN1 24503 [1,0,0,1,0,0|1,0,0]=3 100 B7R1.3 CN1CCCCC1 27069 [1,0,0,1,0,0|1,0,0]=3 101 B7R1.3 CN1CCOCC1 02333 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.3 C[C@@H]1CNCCN1 30719 [1,0,0,1,0,0|2,0,0]=4 103 B7R1.3 C[C@H]1CNCCN1 30718 [1,0,0,1,0,0|2,0,0]=4 104 B7R1.3 ClC1CCCCC1 26901 [1,0,0,1,0,0|1,0,0]=3 105 B7R1.3 ClC1CCCNC1 20123 [1,0,0,1,0,0|2,0,0]=4 106 B7R1.3 ClC1CCNCC1 17350 [1,0,0,1,0,0|2,0,0]=4 107 B7R1.3 IC1CCOCC1 19007 [1,0,0,1,0,0|2,0,0]=4 108 B7R1.3 NC1CCCCC1 03599 [1,0,0,1,0,0|1,0,0]=3 109 B7R1.3 NC1CCCNC1 30331 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.3 NC1CCCOC1 18227 [1,0,0,1,0,0|2,0,0]=4 111 B7R1.3 NC1CCCOC1 20873 [1,0,0,1,0,0|2,0,0]=4 112 B7R1.3 NC1CCOCC1 17091 [1,0,0,1,0,0|2,0,0]=4 113 B7R1.3 NC1CCSCC1 20875 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.3 OC1CCCCC1 00484 [1,0,0,1,0,0|0,1,0]=3 115 B7R1.3 OC1CCCOC1 20872 [1,0,0,1,0,0|1,1,0]=4 116 B7R1.3 OC1CCNCC1 24505 [1,0,0,1,0,0|1,1,0]=4 117 B7R1.3 O[C@@H]1CCCNC1 29212 [1,0,0,1,0,0|1,1,0]=4 118 B7R1.3 O[C@H]1CCCNC1 29120 [1,0,0,1,0,0|1,1,0]=4 119 B7R1.6 CCOC1CNC1 20129 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.7 ClCCOC1CC1 19529 [1,0,0,1,0,0|2,0,0]=4 121 B9R1.2 CN1CCCC(CN)C1 17778 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.8 CCNC1CCOCC1 18191 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.8 CCOC1CCNCC1 20285 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.8 CNCC1CCCCO1 19443 [0,1,0,1,0,0|0,1,0]=3 125 B9R1.8 CNCC1CCNCC1 19448 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.8 CNCC1CCOCC1 19445 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.8 CNCC1COCCO1 17863 [0,1,0,1,0,0|1,1,0]=4 128 B9R1.8 ClCCN1CCCCC1 30850 [0,1,0,1,0,0|1,0,0]=3 129 B9R1.8 ClCCN1CCOCC1 30869 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.8 N#CCC1CCCCC1 20669 [0,1,0,1,0,0|1,0,0]=3 131 B9R1.8 N#CCC1CCOCC1 17857 [0,1,0,1,0,0|1,0,1]=4 132 B9R1.8 NCCC1CCCCC1 20017 [0,1,0,1,0,0|1,0,0]=3 133 B9R1.8 NCCC1CCCCO1 17957 [0,1,0,1,0,0|0,1,0]=3 134 B9R1.8 NCCC1CCOCC1 17241 [0,1,0,1,0,0|1,0,0]=3 135 B9R1.8 NCCN1CCOCC1 32062 [0,1,0,1,0,0|2,0,0]=4 136 B9R1.8 OCCN1CCCCC1 27966 [0,1,0,1,0,0|0,1,0]=3 137 B9R1.8 OCCN1CCNCC1 26973 [0,1,0,1,0,0|1,1,0]=4 138 B9R1.12 CCOCC1CCCO1 27892 [0,1,0,1,0,0|0,1,0]=3 139 B9R1.12 O=CCCC1CCCC1 26518 [0,1,0,1,0,0|0,1,0]=3 140 B9R1.89 NNC1CCCCCC1 19380 [0,1,0,1,0,0|1,0,0]=3 141 B9R1.1 CN1CCC(CO)CC1 17169 [0,1,0,1,0,0|1,1,0]=4 142 B9R1.1 O=C1CCC(CO)CC1 26238 [0,1,0,1,0,0|0,1,1]=4 143 B9R1.3 CC1CCCC(C)C1=O 22403 [0,1,0,1,0,0|0,1,1]=4 144 B9R1.118 CCC1(O)CCNCC1 29443 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.6 CC(=O)C1CCCCN1 18531 [0,1,0,1,0,0|1,0,1]=4 146 B9R1.6 O=C(O)C1CCCCC1 21907 [0,1,0,1,0,0|0,1,1]=4 147 B9R1.13 CC(C)CC1CCCN1 23557 [0,1,0,1,0,0|1,0,0]=3