0 B9R0.45 CCCCOCCCCO S11917 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.45 CCCOCCOCCO D97202 [0,0,0,0,0,0|2,0,2]=4 2 B9R0.45 [N-]=[N+]=NCCCCCCN 52800 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.4 C=CCCCCCC=O N11873 [1,0,0,0,0,0|0,0,2]=3 4 B8R0.4 C=CCCCCCCI W11175 [1,0,0,0,0,0|1,0,1]=3 5 B8R0.4 COCCCCCCBr S10679 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.4 ClCCCOCCCCl FD13137 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.4 NCCCOCCCO D84663 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.4 OCCCOCCCO AT19326 [1,0,0,0,0,0|2,0,1]=4 9 B10R0.4 C=CCCCCCC[C@H](C)O W11241 [0,1,0,0,0,0|1,0,0]=2 10 B10R0.4 CC(=O)NCCCCCCN D93510 [0,1,0,0,0,0|2,0,0]=3 11 B10R0.4 O=C(O)CCCCCCCO S10749 [0,1,0,0,0,0|1,0,0]=2 12 B10R0.71 NCCCCNCCCCN A11493 [0,1,0,0,0,0|2,0,1]=4 13 B10R1.4 N#CC[C@H]1CCCCC1=O W15284 [0,0,0,1,0,0|1,0,1]=3 14 B10R1.4 O=C1CNCCN1CCO F50422 [0,0,0,1,0,0|3,0,0]=4 15 B10R1.17 BrCCOC1CCCCC1 C77571 [0,0,0,1,0,0|2,0,1]=4 16 B10R1.17 C#CCCN1CCCCC1 AT23226 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.17 CCCCC1CCNCC1 25962 [0,0,0,1,0,0|2,0,1]=4 18 B10R1.17 COCCC1CCNCC1 38531 [0,0,0,1,0,0|3,0,0]=4 19 B10R1.17 COCC[C@H]1CCCCN1 C71587 [0,0,0,1,0,0|2,0,1]=4 20 B10R1.17 OCCC[C@H]1CCCCN1 59724 [0,0,0,1,0,0|1,0,2]=4 21 B10R1.17 OCCC[C@H]1CCCNC1 AC1697 [0,0,0,1,0,0|1,0,2]=4 22 B10R1.78 O=C1CCCCCCCC1 AC8766 [0,0,0,1,0,0|0,0,0]=1 23 B10R1.78 O=C1CCCCCCCN1 D74918 [0,0,0,1,0,0|1,0,0]=2 24 B10R1.85 NCCN1CCCCCC1 52073 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.161 O=CC1CCCCCCC1 59424 [0,0,0,1,0,0|0,0,0]=1 26 B7R0.1 C=CCCCCNC R10008 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.1 CCCNCCCO AB4057 [2,0,0,0,0,0|1,0,1]=4 28 B7R0.1 COCOCCC=O 32199 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.1 FCCCCCCBr A50948 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.1 NCCCCCCBr D83295 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.1 NCCCCCCS F31196 [2,0,0,0,0,0|1,1,0]=4 32 B9R0.2 C#CCCCCCC(=O)O AT11953 [1,1,0,0,0,0|0,0,2]=4 33 B9R0.2 C=CCCCCCC(=O)O I11997 [1,1,0,0,0,0|0,0,2]=4 34 B9R0.2 CCCCCCCC(=O)[O-] F12023 [1,1,0,0,0,0|0,0,0]=2 35 B9R0.2 CCC\C=C/CCC(=O)O E70288 [1,1,0,0,0,0|0,0,2]=4 36 B9R0.2 COCCOCCC(=O)O C70448 [1,1,0,0,0,0|2,0,0]=4 37 B9R0.2 O=C(O)CNCCCCO 72467 [1,1,0,0,0,0|2,0,0]=4 38 B9R0.5 CCCCC[C@H](O)CCO A10789 [1,1,0,0,0,0|0,0,1]=3 39 B9R0.5 CCOC(=O)CCCC=O N10598 [1,1,0,0,0,0|1,0,1]=4 40 B9R0.46 CCCCCC[C@H](O)CBr D93070 [1,1,0,0,0,0|1,0,0]=3 41 B11R0.4 CCOC(=O)CCCCCC=O N10484 [0,2,0,0,0,0|0,0,1]=3 42 B11R0.176 CCOC(=O)CCCCC(N)=O 81596 [0,2,0,0,0,0|1,0,1]=4 43 B11R0.30 CC(=O)CCCCCCC(C)=O C73196 [0,2,0,0,0,0|0,0,1]=3 44 B11R0.30 CC(C)\C=C\CCCCC(=O)Cl T73099 [0,2,0,0,0,0|0,0,2]=4 45 B11R0.30 CC(C)\C=C\CCCCC(=O)O C16043 [0,2,0,0,0,0|0,0,2]=4 46 B11R0.40 COC(=O)CCCCCCC#N D93832 [0,2,0,0,0,0|1,0,1]=4 47 B11R0.40 COC(=O)CCCCCCC=O D94271 [0,2,0,0,0,0|0,0,1]=3 48 B11R0.40 COC(=O)CCCCCCCBr D94848 [0,2,0,0,0,0|1,0,0]=3 49 B11R0.42 C=CCCCCC[C@H](N)C(=O)O C77165 [0,2,0,0,0,0|0,0,2]=4 50 B11R0.42 C=CCCCCC[C@H](N)C(=O)O D96783 [0,2,0,0,0,0|0,0,2]=4 51 B11R0.42 CCCCCCC[C@H](N)C(=O)O W18676 [0,2,0,0,0,0|0,0,0]=2 52 B11R0.46 CCCCOC(=O)CCC(=O)O S10462 [0,2,0,0,0,0|1,0,1]=4 53 B11R0.111 COC(=O)CCCCCC(=O)O A11369 [0,2,0,0,0,0|1,0,1]=4 54 B11R0.148 C#CCCCCCCCC(=O)O AT18721 [0,2,0,0,0,0|0,0,1]=3 55 B11R0.148 CCCC\C=C/CCOC(C)=O D93562 [0,2,0,0,0,0|0,0,2]=4 56 B11R0.148 NCCCCCCCCC(=O)O D94864 [0,2,0,0,0,0|0,0,0]=2 57 B11R0.148 O=C(O)CCOCCOCCBr S10585 [0,2,0,0,0,0|2,0,0]=4 58 B11R0.3 C#CCOCCCCCCCBr D81456 [0,2,0,0,0,0|1,0,1]=4 59 B11R0.3 CCCCCCCCCCNC A11532 [0,2,0,0,0,0|1,0,1]=4 60 B11R0.3 CCCCCCCCSCCO A10652 [0,2,0,0,0,0|0,0,2]=4 61 B11R0.3 CNCCCCCCCCNC D93197 [0,2,0,0,0,0|1,0,1]=4 62 B9R1.5 CC1CCCNCC1C 73165 [1,0,0,1,0,0|1,0,1]=4 63 B9R1.5 CN1CCCNCC1=O 37932 [1,0,0,1,0,0|2,0,0]=4 64 B9R1.5 CN1CCCNCC1=O Y10016 [1,0,0,1,0,0|2,0,0]=4 65 B9R1.5 CN1CCNCCC1=O Y10618 [1,0,0,1,0,0|2,0,0]=4 66 B9R1.5 C[C@@H]1NCCCNC1=O F50270 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.5 C[C@@H]1NCCCNC1=O F50344 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.5 C[C@H]1CCNCCC1=O 73013 [1,0,0,1,0,0|1,0,0]=3 69 B9R1.5 N[C@H]1CCCCNC1=O A56020 [1,0,0,1,0,0|2,0,0]=4 70 B9R1.5 O=C1CCNCC[C@@H]1Br 98344 [1,0,0,1,0,0|2,0,0]=4 71 B9R1.5 O=C1CNCCC[C@@H]1F 72994 [1,0,0,1,0,0|2,0,0]=4 72 B9R1.8 BrCCC1CCNCC1 AC8208 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.8 BrCCC1CCOCC1 56518 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.8 BrCCN1CCCCC1 O10261 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.8 CNCC1CCCCC1 F20557 [1,0,0,1,0,0|1,0,1]=4 76 B9R1.8 COC[C@H]1CCCCN1 39467 [1,0,0,1,0,0|2,0,0]=4 77 B9R1.8 COC[C@H]1CCCCN1 71896 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.8 ClCCC1CCNCC1 AC3007 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.8 NCCC1CCCCC1 24486 [1,0,0,1,0,0|1,0,0]=3 80 B9R1.8 NCCC1CCCCC1 55664 [1,0,0,1,0,0|1,0,0]=3 81 B9R1.8 NCCC1CCOCC1 71435 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.8 NCCC1CCSCC1 AC3550 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.8 O=CCC1CCCCC1 11388 [1,0,0,1,0,0|0,0,0]=2 84 B9R1.8 OCCC1CCOCC1 62381 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.8 OCC[C@H]1CCCCN1 62347 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.8 OCC[C@H]1CCCCN1 88407 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.8 OCC[C@H]1CCCCN1 F30243 [1,0,0,1,0,0|1,0,1]=4 88 B9R1.8 OCC[C@H]1CCCNC1 W17542 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.12 BrCCCN1CCCC1 C76980 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.12 OCCOC1CCCC1 31903 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.15 CC1CCCCC1CN 72191 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.15 CC1CCCNC1CO 72650 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.15 CCN1CCNCC1=O W18927 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.15 CC[C@@H]1NCCCC1=O 63470 [1,0,0,1,0,0|1,0,0]=3 95 B9R1.15 CN1CCCC[C@@H]1CBr Y13498 [1,0,0,1,0,0|2,0,0]=4 96 B9R1.15 CN1CCCC[C@@H]1CCl F11618 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.15 CN1CCCC[C@@H]1CN C72724 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.15 CN1CCCC[C@@H]1CO O10154 [1,0,0,1,0,0|1,0,1]=4 99 B9R1.15 CN1CCCC[C@@H]1CO O10190 [1,0,0,1,0,0|1,0,1]=4 100 B9R1.15 CN[C@H]1CCCC[C@@H]1O D94629 [1,0,0,1,0,0|1,0,1]=4 101 B9R1.15 COC1CCCCC1N O10822 [1,0,0,1,0,0|2,0,0]=4 102 B9R1.15 CO[C@H]1CCCC[C@@H]1N 89667 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.15 CO[C@H]1CCCC[C@@H]1N P19687 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.15 CO[C@H]1CCCC[C@H]1N D96624 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.15 CO[C@H]1CCCC[C@H]1N P20243 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.15 CO[C@H]1CCCNC1=O O11031 [1,0,0,1,0,0|2,0,0]=4 107 B9R1.15 CO[C@H]1COCCC1=O 37648 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.15 N[C@H]1CCCC[C@H]1CO P19621 [1,0,0,1,0,0|1,0,1]=4 109 B9R1.33 CN1CCC[C@@H]1CCN P10542 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.33 CN1CCC[C@@H]1CCO 27869 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.33 CN1CCC[C@@H]1CCO 27876 [1,0,0,1,0,0|1,0,1]=4 112 B9R1.33 O=C1CCCN1CCBr C77640 [1,0,0,1,0,0|2,0,0]=4 113 B9R1.50 O=C1CNCCCNC1 77720 [1,0,0,1,0,0|2,0,0]=4 114 B9R1.50 O=C1NCCCCCN1 W17640 [1,0,0,1,0,0|2,0,0]=4 115 B9R1.50 O[C@@H]1C=CCCCCC1 AT23384 [1,0,0,1,0,0|1,0,1]=4 116 B9R1.89 CCN1CCCCCC1 A11156 [1,0,0,1,0,0|1,0,1]=4 117 B9R1.89 N#CC1CCCCCC1 F53544 [1,0,0,1,0,0|1,0,1]=4 118 B9R1.89 NNC1CCCCCC1 AB1363 [1,0,0,1,0,0|2,0,0]=4 119 B9R1.89 OC[C@H]1CCCCCN1 C12372 [1,0,0,1,0,0|1,0,1]=4 120 B9R1.89 OC[C@H]1CCCCNC1 P12855 [1,0,0,1,0,0|1,0,1]=4 121 B9R1.103 C1CCCCNCCC1 T72630 [1,0,0,1,0,0|1,0,0]=3 122 B11R1.4 NCCCCCN1CCCC1 C73117 [0,1,0,1,0,0|1,0,1]=4 123 B11R1.26 O=CC1=C(Cl)CCCCCC1 59423 [0,1,0,1,0,0|0,0,2]=4 124 B11R1.230 CCCC[C@H]1CC(=O)OC1=O T70534 [0,1,0,1,0,0|1,0,1]=4 125 B11R1.86 CC(C)CN1CCCCC1=O 91963 [0,1,0,1,0,0|1,0,0]=3 126 B11R1.86 CN(C)C[C@H]1CCCCC1=O 78194 [0,1,0,1,0,0|1,0,0]=3 127 B11R1.86 CN1CCCC[C@@H]1CC(=O)O 33486 [0,1,0,1,0,0|1,0,0]=3 128 B11R1.17 O=C1COCCN1CCCBr 56755 [0,1,0,1,0,0|2,0,0]=4 129 B11R1.28 BrCCCCC1CCNCC1 56722 [0,1,0,1,0,0|1,0,1]=4 130 B11R1.28 BrCCCCN1CCCCC1 AC7493 [0,1,0,1,0,0|1,0,1]=4 131 B11R1.28 CCCCO[C@@H]1CCCCO1 D80647 [0,1,0,1,0,0|0,0,2]=4 132 B11R1.28 OCCCCC1CCCCC1 F53310 [0,1,0,1,0,0|0,0,2]=4 133 B11R1.28 OCCCCC1CCNCC1 67437 [0,1,0,1,0,0|0,0,2]=4 134 B11R1.28 OCCCCC1CCNCC1 67438 [0,1,0,1,0,0|0,0,2]=4 135 B11R1.28 OCCCC[C@H]1CCCCN1 31923 [0,1,0,1,0,0|0,0,2]=4 136 B11R1.203 N#CCCN1CCCCCC1 A12946 [0,1,0,1,0,0|1,0,1]=4 137 B11R2.47 O=C1CC2CCC1CC2=O D83633 [0,0,0,2,0,0|1,0,1]=4 138 B11R2.106 O=C1CNC[C@@H]2CCCN12 90665 [0,0,0,2,0,0|2,0,0]=4 139 B11R2.106 O=C1CNC[C@@H]2CCCN12 Y11147 [0,0,0,2,0,0|2,0,0]=4 140 B11R2.370 O=C1NCCCC12CCC2 D79332 [0,0,0,2,0,0|1,0,0]=3 141 B11R2.565 [O]N1C2CCCC1CCC2 F18215 [0,0,0,2,0,0|1,0,1]=4 142 B11R2.1 O=C1CC[C@H]2CNCCN12 37767 [0,0,0,2,0,0|2,0,0]=4 143 B11R2.1 O=C1CC[C@H]2CNCCN12 P15533 [0,0,0,2,0,0|2,0,0]=4 144 B11R2.1 O=C1NC[C@@H]2CCNC[C@H]12 P15471 [0,0,0,2,0,0|2,0,0]=4 145 B11R2.1 O=C1OCC2CCCCC12 D93790 [0,0,0,2,0,0|1,0,0]=3 146 B11R2.12 O=C1CCC12CCCCC2 84858 [0,0,0,2,0,0|0,0,0]=2 147 B11R2.12 O=C1NCC12CCNCC2 P11601 [0,0,0,2,0,0|2,0,0]=4 148 B11R2.12 O=C1NCC12CCNCC2 P15327 [0,0,0,2,0,0|2,0,0]=4 149 B11R2.12 O[C@H]1CCC12CCCCC2 84857 [0,0,0,2,0,0|0,0,2]=4 150 B11R2.164 O=CC1CC2C=CC1CC2 T70858 [0,0,0,2,0,0|0,0,2]=4 151 B11R2.1261 C1CCC2(C1)CCCNC2 33462 [0,0,0,2,0,0|2,0,0]=4 152 B11R2.1261 C1CCC2(CC1)CCCN2 33370 [0,0,0,2,0,0|1,0,1]=4 153 B11R2.1261 C1CCC2(CC1)CCNC2 P15971 [0,0,0,2,0,0|2,0,0]=4 154 B11R2.3 O=C1NCC[C@]12CCNC2 37873 [0,0,0,2,0,0|2,0,0]=4 155 B11R2.459 O=C1CCCN1C2CNC2 CS2382 [0,0,0,2,0,0|2,0,0]=4