0 B8R0.7 COCCNCC(=O)O W16095 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.7 NCCCCCC(=O)O P19609 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.7 NCCCCCC(N)=O AC6029 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.7 O=C([O-])CCCCCO Y14708 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.4 CC(=O)CCCCBr O11558 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.4 CC(=O)OCCCBr C75766 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.4 CCCOCC(=O)O AC1647 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.4 CCNCCC(N)=O AT24732 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.4 CNCCCC(N)=O 21232 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.4 COCCCC(=O)O 78063 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.4 C\C=C/C=C/C(=O)O D86563 [1,0,0,0,0,0|1,0,2]=4 11 B9R0.2 CCCCCCCC(=O)[O-] F12023 [0,1,0,0,0,0|1,0,2]=4 12 B9R0.2 CCC\C=C/CCC(=O)O E70288 [0,1,0,0,0,0|1,0,2]=4 13 B9R0.2 O=C(O)CNCCCCO 72467 [0,1,0,0,0,0|2,0,1]=4 14 B9R0.4 CC(=O)CC(=O)NCCO A11018 [0,1,0,0,0,0|2,0,1]=4 15 B9R0.4 CCCC[C@H](C)OC(=O)Cl S11041 [0,1,0,0,0,0|2,0,1]=4 16 B9R0.46 CCNCCCC(=O)OC 72977 [0,1,0,0,0,0|1,0,2]=4 17 B9R0.46 CCOCCOC(=O)CCl D79711 [0,1,0,0,0,0|2,0,1]=4 18 B9R0.46 COC(=O)CSCCCCl W12305 [0,1,0,0,0,0|2,0,1]=4 19 B9R0.47 C=C(C)C(=O)NCCCC AB10367 [0,1,0,0,0,0|2,0,0]=3 20 B9R0.47 C=C(C)C(=O)OCCCO A12375 [0,1,0,0,0,0|3,0,0]=4 21 B9R0.47 CCCCCC(=O)N(C)C C16028 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.47 CCCCC[C@H](N)C(=O)O C10639 [0,1,0,0,0,0|1,0,2]=4 23 B9R0.47 CCCCC[C@H](N)C(=O)O C75217 [0,1,0,0,0,0|1,0,2]=4 24 B9R0.48 CCOC(=O)\C=C\C(C)=O 71109 [0,1,0,0,0,0|1,0,1]=3 25 B9R0.55 CC(=O)CCCOC(C)=O D74850 [0,1,0,0,0,0|1,0,2]=4 26 B9R0.55 CC(C)CCCCC(=O)O D95053 [0,1,0,0,0,0|1,0,2]=4 27 B9R0.55 O=C(O)\C=C\CCC(=O)O S11920 [0,1,0,0,0,0|2,0,1]=4 28 B9R1.2 CCN1CCNC(=O)C1 C76051 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.2 CCN1CCNC(=O)C1 F52612 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.2 CC[C@H]1CC(=O)CCO1 73975 [0,0,0,1,0,0|1,0,2]=4 31 B9R1.2 CC[C@H]1CNCC(=O)N1 D97274 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.2 NC[C@H]1CCNC(=O)C1 37084 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.2 NC[C@H]1CCNC(=O)C1 72532 [0,0,0,1,0,0|2,0,1]=4 34 B9R1.2 O=C1CCC[C@H](CO)C1 Y10198 [0,0,0,1,0,0|1,0,2]=4 35 B9R1.2 O=C1C[C@@H](CO)CCN1 37567 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.6 CC(=O)[C@@H]1CNCCO1 90399 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.6 O=C(O)C1=CCNCC1 30668 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.6 O=C(O)[C@@H]1CCCCO1 P15808 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.6 O=C(O)[C@@H]1CCCCO1 P16420 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.7 CC1=CC=C(CCN)S1 29986 [0,0,0,1,0,0|1,1,1]=4 41 B9R1.7 CC1=CC=C(CCO)O1 F16227 [0,0,0,1,0,0|1,0,2]=4 42 B9R1.7 CCC[C@@H]1COC(=O)C1 S10720 [0,0,0,1,0,0|1,0,1]=3 43 B9R1.7 CCC[C@H]1CCC(=O)C1 A10517 [0,0,0,1,0,0|0,0,2]=3 44 B9R1.7 CCC[N+]1=CN(C)C=C1 D70791 [0,0,0,1,0,0|3,0,0]=4 45 B9R1.7 CCO[C@@H]1C=CC(=O)O1 91454 [0,0,0,1,0,0|2,0,0]=3 46 B9R1.13 CC(=O)N[C@H]1CCNC1 50522 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.13 CC(=O)O[C@@H]1CCCO1 D94546 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.13 CC(=O)S[C@H]1CCOC1 W16075 [0,0,0,1,0,0|2,0,1]=4 49 B9R1.13 NC(=O)NC1CCCC1 W17339 [0,0,0,1,0,0|2,0,1]=4 50 B9R1.41 CC(=O)C1=CN=CN1C W13364 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.41 CC(=O)C1=CNC=C1C W17613 [0,0,0,1,0,0|1,0,2]=4 52 B9R1.48 C[C@H]1CC(=O)NCCN1 38322 [0,0,0,1,0,0|2,0,1]=4 53 B9R1.48 C[C@H]1CCCCC(=O)N1 W19298 [0,0,0,1,0,0|1,0,2]=4 54 B9R1.50 O=C1CNCCCNC1 77720 [0,0,0,1,0,0|2,0,1]=4 55 B9R1.50 O=C1NCCCCCN1 W17640 [0,0,0,1,0,0|2,0,1]=4 56 B9R1.50 O[C@@H]1C=CCCCCC1 AT23384 [0,0,0,1,0,0|0,0,2]=3 57 B9R1.84 O=C(O)CCC1CCC1 86885 [0,0,0,1,0,0|1,0,2]=4 58 B9R1.84 O=C(O)COC1CCC1 27934 [0,0,0,1,0,0|2,0,1]=4 59 B9R1.84 O=C(O)\C=C\C1CCC1 F53092 [0,0,0,1,0,0|1,0,0]=2 60 B9R1.86 CCC1CC1CC(=O)O D79896 [0,0,0,1,0,0|1,0,2]=4 61 B6R0.6 CC\C=C/CCI 98107 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 C=C(C)CCCBr 71968 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.4 CC(=O)CCC=O P17049 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 CC(=O)CCCBr 25631 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.4 CC(=O)OCCN W11955 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.4 CCOCC(=O)O D73862 [2,0,0,0,0,0|2,0,0]=4 67 B6R0.4 COC=CC(=O)O D97266 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.4 NCCCC(N)=O C72206 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 O=C(O)\C=C\CCl 11303 [2,0,0,0,0,0|2,0,0]=4 70 B8R0.5 CCCC(=O)CC(C)=O 79568 [1,1,0,0,0,0|0,0,1]=3 71 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [1,1,0,0,0,0|0,0,1]=3 72 B8R0.5 CCC[C@H](N)CC(=O)O C76010 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.5 CCC\C(C)=C\C(=O)O A11778 [1,1,0,0,0,0|1,0,0]=3 74 B8R0.8 CCCCC(=O)[C@H](C)N C72970 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.8 CCCC[C@H](N)C(N)=O C77276 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.8 CCCC[C@H](O)C(=O)O C11377 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.9 CC[C@H](C)COC(=O)Cl AC1638 [1,1,0,0,0,0|2,0,0]=4 78 B8R0.9 CC[C@H](Cl)CCC(=O)Cl AC1939 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.28 CC(=O)NCCC(C)C S10520 [1,1,0,0,0,0|1,0,0]=3 80 B10R0.4 CC(=O)NCCCCCCN D93510 [0,2,0,0,0,0|0,0,2]=4 81 B10R0.74 NCC(=O)NCCCCCBr D84097 [0,2,0,0,0,0|1,0,1]=4 82 B10R0.78 CCCCC(=O)NCC(=O)O 81427 [0,2,0,0,0,0|1,0,1]=4 83 B10R0.18 COCCC(=O)CC(=O)OC T72723 [0,2,0,0,0,0|1,0,1]=4 84 B10R0.87 CCCC[C@H](CC)OC(C)=O 73884 [0,2,0,0,0,0|1,0,1]=4 85 B10R0.1 CCCCNCC(=O)OCC AB3730 [0,2,0,0,0,0|1,0,1]=4 86 B10R0.1 CCOC(=O)\C=C\CCCCl 58166 [0,2,0,0,0,0|1,0,0]=3 87 B10R0.83 C\C=C(/C)C(=O)OCCCC A12842 [0,2,0,0,0,0|2,0,0]=4 88 B8R1.2 BrCC1=CCCCC1 37274 [1,0,0,1,0,0|1,0,1]=4 89 B8R1.2 COC1=NCCCC1 D87703 [1,0,0,1,0,0|2,0,0]=4 90 B8R1.2 O=CN1CCCCC1 D77795 [1,0,0,1,0,0|1,0,1]=4 91 B8R1.2 O=C[C@@H]1CCCCN1 62054 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.2 O=C[C@@H]1CCCCO1 79885 [1,0,0,1,0,0|1,0,1]=4 93 B8R1.5 C[C@H]1CCCCC1=O D77719 [1,0,0,1,0,0|0,0,2]=4 94 B8R1.5 C[C@H]1CCCOC1=O AB4082 [1,0,0,1,0,0|1,0,1]=4 95 B8R1.8 N#CC=C1CCCC1 20860 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.8 O=CCC1CCCC1 F11683 [1,0,0,1,0,0|0,0,2]=4 97 B8R1.22 O=C1CCCCCN1 D94502 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.22 O=C1CCCCNC1 50109 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.1 CCC1=CC=C(C)O1 A12137 [1,0,0,1,0,0|0,0,2]=4 100 B8R1.1 NC[C@@H]1CNC(=O)C1 37317 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.1 NC[C@@H]1CNC(=O)C1 37318 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.1 NC[C@@H]1CNC(=O)C1 P15063 [1,0,0,1,0,0|2,0,0]=4 103 B8R1.1 O=C1CC[C@H](CO)C1 D79584 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.1 O=C1C[C@H](CO)CN1 P11209 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.4 CN1CCCC(=O)C1 S10664 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [1,0,0,1,0,0|1,0,1]=4 109 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [1,0,0,1,0,0|1,0,1]=4 110 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [1,0,0,1,0,0|1,0,0]=3 111 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [1,0,0,1,0,0|2,0,0]=4 112 B8R1.4 N[C@H]1CCCC(=O)C1 20374 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.4 N[C@H]1CCNC(=O)C1 27397 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.4 O=C1C[C@@H](O)CCN1 68727 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.4 O=C1C[C@@H](O)CCN1 68728 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.6 CCCC1CC(=O)C1 D96728 [1,0,0,1,0,0|0,0,1]=3 117 B8R1.7 CC(=O)[C@H]1CCOC1 79964 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.7 NC(=O)N1CCCC1 32811 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.34 CC(=O)CC1CCC1 D79207 [1,0,0,1,0,0|0,0,1]=3 120 B8R1.34 CC(=O)CC1COC1 CS1731 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.34 CC(=O)OC1CNC1 C72427 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.34 CC(=O)OC1CNC1 C76369 [1,0,0,1,0,0|2,0,0]=4 123 B10R1.13 CC(=O)N1CCC(Cl)CC1 C73926 [0,1,0,1,0,0|1,0,1]=4 124 B10R1.13 C[C@@H]1CC=C(C(=O)O)CC1 D79048 [0,1,0,1,0,0|1,0,0]=3 125 B10R1.14 CC[C@H](N)C1=CC=C(C)O1 33601 [0,1,0,1,0,0|0,0,2]=4 126 B10R1.14 CC[C@H](N)C1=CC=C(C)O1 33602 [0,1,0,1,0,0|0,0,2]=4 127 B10R1.14 CC[C@H](N)C1=CC=C(C)O1 33622 [0,1,0,1,0,0|0,0,2]=4 128 B10R1.14 CC[C@H](N)C1=CC=C(C)O1 Y10462 [0,1,0,1,0,0|0,0,2]=4 129 B10R1.14 CC[C@H](N)C1=CC=C(C)O1 Y10471 [0,1,0,1,0,0|0,0,2]=4 130 B10R1.14 CC[C@H](N)C1=CC=C(C)O1 Y10537 [0,1,0,1,0,0|0,0,2]=4 131 B10R1.54 CC(=O)O[C@@H]1C=CC(=O)C1 A10073 [0,1,0,1,0,0|1,0,1]=4 132 B10R1.54 CC(=O)O[C@@H]1C=CC(=O)C1 P15221 [0,1,0,1,0,0|1,0,1]=4 133 B10R1.16 CC1=CC=C(CCCN)S1 71973 [0,1,0,1,0,0|0,1,1]=4 134 B10R1.16 CCCCC1=CC=C(Br)S1 W19333 [0,1,0,1,0,0|1,1,0]=4 135 B10R1.16 CCCC[C@H]1CCC(=O)O1 AC2057 [0,1,0,1,0,0|1,0,1]=4 136 B10R1.16 O=C1C=C(OCCBr)CC1 W15827 [0,1,0,1,0,0|2,0,0]=4 137 B10R1.18 CC(=O)C=C1CCCCC1 W15953 [0,1,0,1,0,0|0,0,0]=2 138 B10R1.18 CC(=O)CC1CCCCC1 D84585 [0,1,0,1,0,0|0,0,2]=4 139 B10R1.18 CC(=O)NC1CCCCC1 A11899 [0,1,0,1,0,0|0,0,2]=4 140 B10R1.18 CC(=O)N[C@H]1CCCNC1 C77680 [0,1,0,1,0,0|1,0,1]=4 141 B10R1.18 O=C(O)C=C1CCNCC1 D71979 [0,1,0,1,0,0|1,0,0]=3 142 B10R1.61 CC(=O)N1CCCCC1=O 50302 [0,1,0,1,0,0|1,0,0]=3 143 B10R1.61 O=C([O-])[C@@H]1CCCCC1=O F11699 [0,1,0,1,0,0|1,0,1]=4 144 B10R1.78 O=C1CCCCCCCC1 AC8766 [0,1,0,1,0,0|0,0,2]=4 145 B10R1.78 O=C1CCCCCCCN1 D74918 [0,1,0,1,0,0|0,0,2]=4 146 B10R1.348 CC(=O)N1CCCNCC1 W19159 [0,1,0,1,0,0|1,0,1]=4 147 B10R1.130 CCO[C@H]1OC(=O)C=C1Br F11788 [0,1,0,1,0,0|2,0,0]=4 148 B10R1.15 CCC(=O)C1CCCCC1 F53827 [0,1,0,1,0,0|0,0,2]=4 149 B10R1.15 COC(=O)C1=CCCNC1 AC6481 [0,1,0,1,0,0|1,0,0]=3 150 B10R1.15 COC(=O)C1=CCNCC1 31667 [0,1,0,1,0,0|1,0,0]=3 151 B10R1.15 COC(=O)C1=CNCCC1 P15502 [0,1,0,1,0,0|1,0,0]=3 152 B10R1.15 NCC(=O)N1CCCCC1 F21140 [0,1,0,1,0,0|1,0,1]=4 153 B10R1.15 O=C(CBr)N1CCCCC1 S12026 [0,1,0,1,0,0|1,0,1]=4 154 B10R1.15 O=C(CO)C1CCCCC1 D93099 [0,1,0,1,0,0|0,0,2]=4 155 B10R1.113 CN1CCC=C(C(=O)O)C1 O10419 [0,1,0,1,0,0|2,0,0]=4 156 B10R1.113 O=C1C=CC[C@H](C(=O)O)C1 F18279 [0,1,0,1,0,0|1,0,1]=4 157 B10R1.363 CC(=O)C1(C)CCCCC1 A11159 [0,1,0,1,0,0|0,0,2]=4 158 B10R2.62 O=C1CC2CCC1CC2 91055 [0,0,0,2,0,0|0,0,2]=4 159 B10R2.71 O=C1CC2CCC(C1)C2 37889 [0,0,0,2,0,0|0,0,2]=4 160 B10R2.332 O=C1CC2(CCC2)CN1 D73448 [0,0,0,2,0,0|1,0,1]=4 161 B10R2.332 O=C1COC2(CCC2)C1 D84838 [0,0,0,2,0,0|1,0,1]=4 162 B10R2.316 O=C1CC2(CCCC2)C1 P18360 [0,0,0,2,0,0|0,0,2]=4