0 B8R0.11 CCCCC(C=O)CC 106312 [0,0,0,0,0,0|0,0,2]=2 1 B8R0.11 CCCCC(CC)CBr 023235 [0,0,0,0,0,0|1,0,3]=4 2 B8R0.11 CCCCC(CC)CN 099016 [0,0,0,0,0,0|1,0,3]=4 3 B8R0.11 CCCCC(CC)CO 240935 [0,0,0,0,0,0|0,0,4]=4 4 B8R0.11 CCC\C=C(\C=O)CC 069958 [0,0,0,0,0,0|0,0,0]=0 5 B7R0.3 CCC(=O)NCCO 402339 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.3 CCCCC(=O)OC 103432 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.3 CCCC\C(C)=N\O 104327 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.3 CCSCC(=O)OC 094646 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.3 CC\C=C\C(=O)OC 011184 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.3 COC(=O)CCCBr 214657 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.3 COC(=O)CCCCl 386752 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.3 COC(=O)CCCI 336691 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.3 COC(=O)CCCN 009954 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.3 COC(=O)\C=C\CBr 049963 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.3 COCCC(=O)OC 349308 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.3 CO\C=C\C(=O)OC 208663 [1,0,0,0,0,0|2,0,1]=4 17 B9R0.13 CCCCC(CC)C(=O)Cl 099037 [0,1,0,0,0,0|0,0,2]=3 18 B9R0.13 CCCCC(CC)C(=O)O 358263 [0,1,0,0,0,0|0,0,2]=3 19 B9R0.13 CCCCC(CC)C(=O)[O-] 098870 [0,1,0,0,0,0|0,0,2]=3 20 B9R0.13 CCCCC(CC)C(=O)[O-] 099580 [0,1,0,0,0,0|0,0,2]=3 21 B9R0.13 CCCCC(CC)C(=O)[O-] 106096 [0,1,0,0,0,0|0,0,2]=3 22 B9R1.1 CCC1=CC=C(C)C=C1 235264 [0,0,0,1,0,0|1,0,2]=4 23 B9R1.1 CCC1=CN=C(C)C=C1 222089 [0,0,0,1,0,0|1,0,2]=4 24 B9R1.21 CCN1C=C(C=O)C=N1 014500 [0,0,0,1,0,0|2,0,1]=4 25 B9R1.89 COC1=NCCCCC1 075009 [0,0,0,1,0,0|3,0,0]=4 26 B9R1.89 O=CN1CCCNCC1 307336 [0,0,0,1,0,0|2,0,1]=4 27 B6R0.1 CCCC(=O)NN 018345 [2,0,0,0,0,0|2,0,0]=4 28 B6R0.1 CCCC(=O)OC 358407 [2,0,0,0,0,0|1,0,0]=3 29 B6R0.1 CCCC(C)C=O 520881 [2,0,0,0,0,0|0,0,1]=3 30 B6R0.1 CCNC(=O)CCl 069838 [2,0,0,0,0,0|2,0,0]=4 31 B6R0.1 CCNC(=O)CN 075036 [2,0,0,0,0,0|2,0,0]=4 32 B6R0.1 CCNC(=O)OC 104168 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.1 CCOC(=O)C=O 079534 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.1 CCOC(=O)CBr 006091 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.1 CCOC(=O)CC 094652 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.1 CCOC(=O)CCl 097784 [2,0,0,0,0,0|2,0,0]=4 37 B6R0.1 CCOC(=O)CF 019465 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.1 CCOC(=O)CI 324768 [2,0,0,0,0,0|2,0,0]=4 39 B6R0.1 CCOC(=O)CN 094472 [2,0,0,0,0,0|2,0,0]=4 40 B6R0.1 CCOC(=O)CO 227697 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.1 CCOC(=O)CS 099611 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.1 CC\C=C(/C)C=O 103302 [2,0,0,0,0,0|0,0,0]=2 43 B6R0.1 CNC(=O)CCBr 104783 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.1 CNCC(=O)OC M03234 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.1 COC(=O)CCBr 216315 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.1 COC(=O)CCI 103108 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.1 COC(=O)CCN 032703 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.1 COC(=O)CCO 223297 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.1 COC(=O)CCS 053164 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.1 COC(=O)CSC 002978 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.1 COCC(=O)OC 358440 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.1 C\C=C\C(=O)OC 236942 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.4 C(CC)=CC(=O)O 001396 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.4 C=C(C)CNCC 098963 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.4 CC(=O)CCCCl 326218 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.4 CC(=O)CCCO 093373 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.4 CC(=O)NCCN 226270 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.4 CC(=O)NCCO 094790 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 CC(=O)NCCS 106473 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.4 CC(=O)OCCBr 024963 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.4 CC(=O)OCCO 046708 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.4 CCCCC(=O)Cl 099590 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.4 CCCCC(=O)O 066625 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 CCCCC(C)=O 098350 [2,0,0,0,0,0|0,0,1]=3 65 B6R0.4 CCCCC(N)=O 176500 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 CCCNC(C)=O 099232 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.4 CCCOC(C)=O 104128 [2,0,0,0,0,0|1,0,0]=3 68 B6R0.4 CO\C=C\C(C)=O 099154 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.6 CCCCCC=O 094968 [2,0,0,0,0,0|0,0,2]=4 70 B6R0.6 CCCCCCC 044743 [2,0,0,0,0,0|0,0,2]=4 71 B6R0.6 CCCCCCC 099896 [2,0,0,0,0,0|0,0,2]=4 72 B6R0.6 CCCCCCC 107019 [2,0,0,0,0,0|0,0,2]=4 73 B6R0.6 CCCCCCC 995188 [2,0,0,0,0,0|0,0,2]=4 74 B6R0.6 CCCCNC=O 103559 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.6 CCCCNCC 097790 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.6 CCCNCCC 102049 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.6 CCC\C=C\C=O 098868 [2,0,0,0,0,0|0,0,0]=2 78 B6R0.6 CC\C=C/CCO 240925 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.6 C\C=C\C=C\C=O 242913 [2,0,0,0,0,0|0,0,2]=4 80 B6R0.9 CCC(C=O)CC 245909 [2,0,0,0,0,0|0,0,1]=3 81 B6R0.9 CCN(C=O)CC 049814 [2,0,0,0,0,0|1,0,0]=3 82 B8R0.1 CCCCC(=O)OCC 241120 [1,1,0,0,0,0|0,0,1]=3 83 B8R0.1 CCCNC(=O)CC#N 042752 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.1 CCOC(=O)CCCBr 139400 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.1 CCOC(=O)CCCI 227460 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.1 CCOC(=O)CCCN 033082 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.1 CCOC(=O)CSCC 094645 [1,1,0,0,0,0|1,0,1]=4 88 B8R0.1 CCOC(=O)\C=C\CBr 358026 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.3 CCCC(Br)C(=O)OC 099965 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.3 CCCC(C)C(=O)OC 102877 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.3 CCOC(=O)C(=O)CBr 067144 [1,1,0,0,0,0|2,0,0]=4 92 B8R0.3 CCOC(=O)C(=O)CC 075979 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.3 C\C=C(/C)C(=O)OCC 104013 [1,1,0,0,0,0|2,0,0]=4 94 B8R0.6 CCCCCC(=O)OC 103044 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.6 CCCSCC(=O)OC 095137 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.6 COC(=O)CCCCBr 210250 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.6 COC(=O)CCCCI 103067 [1,1,0,0,0,0|1,0,1]=4 98 B8R0.8 CCCCC(C)C(=O)O 038355 [1,1,0,0,0,0|0,0,2]=4 99 B8R0.9 COC(=O)\C=C\C(C)C 011190 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.19 CCC(C)CC(=O)OC 097640 [1,1,0,0,0,0|1,0,1]=4 101 B10R0.85 CCCCC(CC)C(=O)OC 103196 [0,2,0,0,0,0|0,0,2]=4 102 B10R0.101 CCOC(=O)C(CC)C(C)=O 078849 [0,2,0,0,0,0|1,0,1]=4 103 B8R1.1 NCC1CCC(=O)N1 318323 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.1 O=C1CC[C@@H](CO)N1 093783 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.1 O=C1CC[C@@H](CO)O1 040029 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.1 O=C1CC[C@H](CO)N1 040026 [1,0,0,1,0,0|2,0,0]=4 107 B8R1.2 CC=C1CCCCC1 105541 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.2 O=CC1=CCCCC1 235736 [1,0,0,1,0,0|0,0,0]=2 109 B8R1.2 O=CC1CCCCC1 050618 [1,0,0,1,0,0|0,0,2]=4 110 B8R1.2 O=CN1CCCCC1 208647 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.3 CC1CCC(=O)CC1 241022 [1,0,0,1,0,0|0,0,1]=3 112 B8R1.3 CN1CCC(=O)CC1 078184 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.3 CN1CCC(=O)CC1 105797 [1,0,0,1,0,0|1,0,1]=4 114 B8R1.3 O=C1CCC(O)CC1 069093 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.5 CC1CCCCC1=O 463405 [1,0,0,1,0,0|0,0,1]=3 116 B8R1.5 CN1CCCCC1=O 240152 [1,0,0,1,0,0|1,0,1]=4 117 B8R1.5 NC1CCCNC1=O 075567 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.5 O=C1CCCCC1=O 123100 [1,0,0,1,0,0|1,0,1]=4 119 B8R1.5 O=C1CCCCC1Cl 235014 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.22 O=C1C=CCCCC1 208633 [1,0,0,1,0,0|0,0,1]=3 121 B8R1.22 O=C1CCCCCC1 098940 [1,0,0,1,0,0|0,0,1]=3 122 B8R1.22 O=C1CCCCCN1 102927 [1,0,0,1,0,0|1,0,0]=3 123 B8R1.22 O=C1CCCCCO1 094875 [1,0,0,1,0,0|1,0,0]=3 124 B8R1.22 O=C1CCNCCN1 011670 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.22 S=C1CCCCCN1 099229 [1,0,0,1,0,0|1,1,0]=4 126 B8R1.38 COC(=O)C1CCC1 094004 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.40 O=C(CCl)NC1CC1 042348 [1,0,0,1,0,0|2,0,0]=4 128 B8R1.50 CC1CCC(=O)C1=O 319433 [1,0,0,1,0,0|1,0,1]=4 129 B10R1.13 CC1CC=C(B(O)O)CC1 104023 [0,1,0,1,0,0|1,0,1]=4 130 B10R1.13 CC1CCC(C(=O)O)CC1 402569 [0,1,0,1,0,0|0,0,2]=4 131 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 218968 [0,1,0,1,0,0|0,0,2]=4 132 B10R1.348 O=C(O)C1CCCCCC1 066487 [0,1,0,1,0,0|0,0,2]=4 133 B10R1.96 CCCN1C=C(C=O)C=N1 059052 [0,1,0,1,0,0|1,0,1]=4 134 B10R2.62 O=C1CC2CCC1CC2 362052 [0,0,0,2,0,0|0,0,2]=4