0 B9R1.6 CC(=O)C1=CCCCC1 1458a_100000765259_200000210301 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.6 CC(=O)C1=CCCCO1 1458a_100000764163_200000210301 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.6 CC(=O)C1=COCCC1 1458a_100000749935_200000210301 [0,0,0,0,0,0|1,1,0]=2 3 B9R1.6 CC(=O)C1=COCCO1 1458a_100000008702_200000210301 [0,0,0,0,0,0|1,1,0]=2 4 B9R1.6 CC(=O)C1C=CCCC1 1458a_100000070787_100000751183 [0,0,0,0,0,0|2,0,1]=3 5 B9R1.6 CC(=O)C1CCCCC1 1458a_100000070787_100000210327 [0,0,0,0,0,0|2,0,2]=4 6 B9R1.6 CC(=O)C1CCCCC1 1458a_100000210647_200000210301 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.6 CC(=O)C1CCCCO1 1458a_100000748299_200000210301 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.6 CC(=O)C1CCCOC1 1458a_100000070787_100000693364 [0,0,0,0,0,0|1,1,2]=4 9 B9R1.6 CC(=O)C1CCCOC1 1458a_100000741522_200000210301 [0,0,0,0,0,0|1,1,2]=4 10 B9R1.6 CC(=O)C1COCCO1 1458a_100000045528_200000210301 [0,0,0,0,0,0|1,1,2]=4 11 B9R1.6 CC(=O)C1SCCCS1 1458a_100000028545_200000210301 [0,0,0,0,0,0|3,0,1]=4 12 B9R1.6 CC(=O)N1CCCOC1 11a_100000131196_100015343762 [0,0,0,0,0,0|2,1,1]=4 13 B9R1.6 CC(=O)N1CCCOC1 240690a_100000131196_100015343762 [0,0,0,0,0,0|2,1,1]=4 14 B9R1.6 CC(=O)c1ccccc1 1458a_100000185807_200000210301 [0,0,0,0,0,0|2,0,2]=4 15 B9R1.6 [13CH3]C(=O)C1=CCCCC1 1458a_100000765259_200025704644 [0,0,0,0,0,0|2,0,0]=2 16 B9R1.6 [13CH3]C(=O)C1=CCCCO1 1458a_100000764163_200025704644 [0,0,0,0,0,0|2,0,0]=2 17 B9R1.6 [13CH3]C(=O)C1=COCCC1 1458a_100000749935_200025704644 [0,0,0,0,0,0|1,1,0]=2 18 B9R1.6 [13CH3]C(=O)C1=COCCO1 1458a_100000008702_200025704644 [0,0,0,0,0,0|1,1,0]=2 19 B9R1.6 [13CH3]C(=O)C1CCCCC1 1458a_100000210647_200025704644 [0,0,0,0,0,0|2,0,2]=4 20 B9R1.6 [13CH3]C(=O)C1CCCCO1 1458a_100000748299_200025704644 [0,0,0,0,0,0|2,0,2]=4 21 B9R1.6 [13CH3]C(=O)C1CCCOC1 1458a_100000741522_200025704644 [0,0,0,0,0,0|1,1,2]=4 22 B9R1.6 [13CH3]C(=O)C1COCCO1 1458a_100000045528_200025704644 [0,0,0,0,0,0|1,1,2]=4 23 B9R1.6 [13CH3]C(=O)C1SCCCS1 1458a_100000028545_200025704644 [0,0,0,0,0,0|3,0,1]=4 24 B9R1.6 [13CH3]C(=O)c1ccccc1 1458a_100000185807_200025704644 [0,0,0,0,0,0|2,0,2]=4 25 B10R1.15 CCC(=O)C1=CCCCC1 1458a_100000765259_100000210202 [0,1,0,0,0,0|2,0,0]=3 26 B10R1.15 CCC(=O)C1=CCCCO1 1458a_100000764163_100000210202 [0,1,0,0,0,0|2,0,0]=3 27 B10R1.15 CCC(=O)C1=COCCC1 1458a_100000749935_100000210202 [0,1,0,0,0,0|1,1,0]=3 28 B10R1.15 CCC(=O)C1=COCCO1 1458a_100000008702_100000210202 [0,1,0,0,0,0|1,1,0]=3 29 B10R1.15 CCC(=O)C1C=CCCC1 1458a_100000210414_100000751183 [0,1,0,0,0,0|2,0,1]=4 30 B10R1.15 CNC(=O)C1=CCCCC1 11a_106832991635_100000765259 [0,1,0,0,0,0|2,0,0]=3 31 B10R1.15 CNC(=O)C1=CCCCC1 1626a_100102657272_100000765259 [0,1,0,0,0,0|2,0,0]=3 32 B10R1.15 CNC(=O)C1=CCCCC1 240690a_100102657272_100000765259 [0,1,0,0,0,0|2,0,0]=3 33 B10R1.15 CNC(=O)C1=CCCCC1 527a_100102657272_100000765259 [0,1,0,0,0,0|2,0,0]=3 34 B10R1.15 CNC(=O)C1=CCCCO1 11a_106832991635_100000764163 [0,1,0,0,0,0|2,0,0]=3 35 B10R1.15 CNC(=O)C1=CCCCO1 1626a_100102657272_100000764163 [0,1,0,0,0,0|2,0,0]=3 36 B10R1.15 CNC(=O)C1=CCCCO1 240690a_100102657272_100000764163 [0,1,0,0,0,0|2,0,0]=3 37 B10R1.15 CNC(=O)C1=CCCCO1 527a_100102657272_100000764163 [0,1,0,0,0,0|2,0,0]=3 38 B10R1.15 CNC(=O)C1=COCCC1 1626a_100102657272_100000749935 [0,1,0,0,0,0|1,1,0]=3 39 B10R1.15 CNC(=O)C1=COCCC1 527a_100102657272_100000749935 [0,1,0,0,0,0|1,1,0]=3 40 B10R1.15 CNC(=O)C1=COCCO1 11a_106832991635_100000008702 [0,1,0,0,0,0|1,1,0]=3 41 B10R1.15 CNC(=O)C1=COCCO1 1626a_100102657272_100000008702 [0,1,0,0,0,0|1,1,0]=3 42 B10R1.15 CNC(=O)C1=COCCO1 240690a_100102657272_100000008702 [0,1,0,0,0,0|1,1,0]=3 43 B10R1.15 CNC(=O)C1=COCCO1 527a_100102657272_100000008702 [0,1,0,0,0,0|1,1,0]=3 44 B10R1.15 O=C(CF)C1=CCCCC1 1458a_100000765259_100015361967 [0,1,0,0,0,0|2,0,0]=3 45 B10R1.15 O=C(CF)C1=CCCCO1 1458a_100000764163_100015361967 [0,1,0,0,0,0|2,0,0]=3 46 B10R1.15 O=C(CF)C1=COCCC1 1458a_100000749935_100015361967 [0,1,0,0,0,0|1,1,0]=3 47 B10R1.15 O=C(CF)C1=COCCO1 1458a_100000008702_100015361967 [0,1,0,0,0,0|1,1,0]=3 48 B10R1.15 O=C(CO)C1C=CCCC1 1458a_100000210174_100000751183 [0,1,0,0,0,0|2,0,1]=4 49 B10R1.61 CC(=O)C1=C(OCCO1)C 1458a_100000068647_200000210301 [0,1,0,0,0,0|1,1,0]=3 50 B10R1.61 CC(=O)C1CCCCC1=O 1458a_100000070787_100000204591 [0,1,0,0,0,0|2,0,1]=4 51 B10R1.61 CC(=O)C1CCCNC1=O 1458a_100000070787_100000687798 [0,1,0,0,0,0|2,0,1]=4 52 B10R1.61 CC(=O)C1CCCNC1=O 1458a_100000087122_200000210301 [0,1,0,0,0,0|2,0,1]=4 53 B10R1.61 CC(=O)[C@H]1CCCCN1C 1458a_100000767060_200000210301 [0,1,0,0,0,0|1,0,2]=4 54 B10R1.61 CC1=C(OCCO1)C(=O)[13CH3] 1458a_100000068647_200025704644 [0,1,0,0,0,0|1,1,0]=3 55 B10R1.61 CN1CCCC[C@@H]1C(=O)[13CH3] 1458a_100000767060_200025704644 [0,1,0,0,0,0|1,0,2]=4 56 B10R1.61 CN1CCSCC1C(=O)O 269956a_100011346106_200000210301 [0,1,0,0,0,0|1,0,2]=4 57 B10R1.61 [13CH3]C(=O)C1CCCNC1=O 1458a_100000087122_200025704644 [0,1,0,0,0,0|2,0,1]=4 58 B10R1.61 [13CH3]N1CCSCC1C(=O)O 269956a_100011346106_200025704644 [0,1,0,0,0,0|1,0,2]=4 59 B10R1.113 CC(=O)C1CSCC(=O)N1 1458a_100000045068_200000210301 [0,1,0,0,0,0|0,0,3]=4 60 B10R1.113 [13CH3]C(=O)C1CSCC(=O)N1 1458a_100000045068_200025704644 [0,1,0,0,0,0|0,0,3]=4 61 B8R0.7 C=C(C)CNCCSC 2230a_100020590264_100000748629 [0,0,1,0,0,0|1,0,2]=4 62 B8R0.7 C=CCCCCC(=O)C 1458a_100000070787_100011215482 [0,0,1,0,0,0|2,0,1]=4 63 B8R0.7 C=CCCCCC(=O)C 1458a_100011215552_200000210301 [0,0,1,0,0,0|2,0,1]=4 64 B8R0.7 C=CCCCCC(=O)[13CH3] 1458a_100011215552_200025704644 [0,0,1,0,0,0|2,0,1]=4 65 B8R0.7 C=CCCCNC(=O)C 11a_100000700776_100015343762 [0,0,1,0,0,0|3,0,0]=4 66 B8R0.7 C=CCCCNC(=O)C 1626a_100000700776_100015343762 [0,0,1,0,0,0|3,0,0]=4 67 B8R0.7 C=CCCCNC(=O)C 240690a_100000700776_100015343762 [0,0,1,0,0,0|3,0,0]=4 68 B8R0.7 C=CCCCNC(=O)C 527a_100000700776_100103153847 [0,0,1,0,0,0|3,0,0]=4 69 B8R0.7 C=CCCNCC(=C)C 2230a_100015191253_100000748629 [0,0,1,0,0,0|2,0,1]=4 70 B8R0.7 C=CCCNCC(=O)N 2230a_100000711301_100000754431 [0,0,1,0,0,0|2,0,1]=4 71 B8R0.7 C=CCCNCC(=O)N 2230a_100015191253_100000747473 [0,0,1,0,0,0|2,0,1]=4 72 B8R0.7 C=CCCNCC(=O)O 269956a_100016091260_100000754431 [0,0,1,0,0,0|2,0,1]=4 73 B8R0.7 C=CCCOCC(=O)C 34a_100000211253_100000754431 [0,0,1,0,0,0|2,0,1]=4 74 B8R0.7 CC(=CCOCCN)C 34a_100000210304_100000761012 [0,0,1,0,0,0|1,1,1]=4 75 B8R0.7 CC(=CCSCCF)C 62a_100000761012_100011217306 [0,0,1,0,0,0|2,0,1]=4 76 B8R0.7 CC(=CCSCCF)C 62a_100011217306_100000761012 [0,0,1,0,0,0|2,0,1]=4 77 B8R0.7 CC(=CCSCCO)C 62a_100000211926_100000761012 [0,0,1,0,0,0|2,0,1]=4 78 B8R0.7 CC(=CCSCCO)C 62a_100000761012_100000211926 [0,0,1,0,0,0|2,0,1]=4 79 B8R0.7 CC(=O)CCCCS[13CH3] 62a_100000735457_200025704644 [0,0,1,0,0,0|1,0,2]=4 80 B8R0.7 CC(=O)CCCCS[13CH3] 62a_200025704644_100000735457 [0,0,1,0,0,0|1,0,2]=4 81 B8R0.7 CC(=O)CCSCCF 62a_100000053229_100011217306 [0,0,1,0,0,0|1,0,2]=4 82 B8R0.7 CC(=O)CCSCCF 62a_100011217306_100000053229 [0,0,1,0,0,0|1,0,2]=4 83 B8R0.7 CC(=O)CCSCCO 62a_100000053229_100000211926 [0,0,1,0,0,0|1,0,2]=4 84 B8R0.7 CC(=O)CCSCCO 62a_100000211926_100000053229 [0,0,1,0,0,0|1,0,2]=4 85 B8R0.7 CC(=O)NNCCC#N 22a_100000229987_100000070787 [0,0,1,0,0,0|3,0,0]=4 86 B8R0.7 CC(=O)OCCCS[13CH3] 62a_100000042594_200025704644 [0,0,1,0,0,0|2,0,1]=4 87 B8R0.7 CC(=O)OCCCS[13CH3] 62a_200025704644_100000042594 [0,0,1,0,0,0|2,0,1]=4 88 B8R0.7 CC(=O)OCOCCN 34a_100000210304_100009813279 [0,0,1,0,0,0|1,1,1]=4 89 B8R0.7 CC(=O)OCSCCF 62a_100000076356_100011217306 [0,0,1,0,0,0|2,0,1]=4 90 B8R0.7 CC(=O)OCSCCF 62a_100011217306_100000076356 [0,0,1,0,0,0|2,0,1]=4 91 B8R0.7 CC(=O)OCSCCO 62a_100000076356_100000211926 [0,0,1,0,0,0|2,0,1]=4 92 B8R0.7 CC(=O)OCSCCO 62a_100000211926_100000076356 [0,0,1,0,0,0|2,0,1]=4 93 B8R0.7 CC(=O)SCCCS[13CH3] 62a_100000038929_200025704644 [0,0,1,0,0,0|2,0,1]=4 94 B8R0.7 CC(=O)SCCCS[13CH3] 62a_200025704644_100000038929 [0,0,1,0,0,0|2,0,1]=4 95 B8R0.7 CCC/C=C/CC(=O)C 1458a_200016266809_200000210301 [0,0,1,0,0,0|2,0,1]=4 96 B8R0.7 CCC/C=C/CC(=O)[13CH3] 1458a_200016266809_200025704644 [0,0,1,0,0,0|2,0,1]=4 97 B8R0.7 CCCCC=CC(=O)C 1458a_100016266645_200000210301 [0,0,1,0,0,0|2,0,0]=3 98 B8R0.7 CCCCC=CC(=O)[13CH3] 1458a_100016266645_200025704644 [0,0,1,0,0,0|2,0,0]=3 99 B8R0.7 CCCCNNC(=O)C 22a_100025702795_100000070787 [0,0,1,0,0,0|2,0,1]=4 100 B8R0.7 CCCSCC=C(C)C 62a_100000210303_100000761012 [0,0,1,0,0,0|2,0,1]=4 101 B8R0.7 CCCSCC=C(C)C 62a_100000761012_100000210303 [0,0,1,0,0,0|2,0,1]=4 102 B8R0.7 CCCSCCC(=O)C 62a_100000053229_100000210303 [0,0,1,0,0,0|1,0,2]=4 103 B8R0.7 CCCSCCC(=O)C 62a_100000210303_100000053229 [0,0,1,0,0,0|1,0,2]=4 104 B8R0.7 CCCSCOC(=O)C 62a_100000076356_100000210303 [0,0,1,0,0,0|2,0,1]=4 105 B8R0.7 CCCSCOC(=O)C 62a_100000210303_100000076356 [0,0,1,0,0,0|2,0,1]=4 106 B8R0.7 COCCNNC(=O)C 22a_100000741390_100000070787 [0,0,1,0,0,0|1,1,1]=4 107 B8R0.7 CSCCCCC(=O)C 62a_100000735457_200000210301 [0,0,1,0,0,0|1,0,2]=4 108 B8R0.7 CSCCCCC(=O)C 62a_200000210301_100000735457 [0,0,1,0,0,0|1,0,2]=4 109 B8R0.7 CSCCCNC(=O)C 11a_100000749238_100015343762 [0,0,1,0,0,0|2,0,1]=4 110 B8R0.7 CSCCCNC(=O)C 1626a_100000749238_100015343762 [0,0,1,0,0,0|2,0,1]=4 111 B8R0.7 CSCCCNC(=O)C 240690a_100000749238_100015343762 [0,0,1,0,0,0|2,0,1]=4 112 B8R0.7 CSCCCNC(=O)C 527a_100000749238_100103153847 [0,0,1,0,0,0|2,0,1]=4 113 B8R0.7 CSCCCOC(=O)C 62a_100000042594_200000210301 [0,0,1,0,0,0|2,0,1]=4 114 B8R0.7 CSCCCOC(=O)C 62a_200000210301_100000042594 [0,0,1,0,0,0|2,0,1]=4 115 B8R0.7 CSCCCSC(=O)C 62a_100000038929_200000210301 [0,0,1,0,0,0|2,0,1]=4 116 B8R0.7 CSCCCSC(=O)C 62a_200000210301_100000038929 [0,0,1,0,0,0|2,0,1]=4 117 B8R0.7 CSCCNCC(=O)N 2230a_100000711301_100000751147 [0,0,1,0,0,0|1,0,2]=4 118 B8R0.7 CSCCNCC(=O)N 2230a_100020590264_100000747473 [0,0,1,0,0,0|1,0,2]=4 119 B8R0.7 CSCCNCC(=O)O 269956a_100016091260_100000212216 [0,0,1,0,0,0|1,0,2]=4 120 B8R0.7 CSCCOCC(=O)C 34a_100000211253_100000212216 [0,0,1,0,0,0|1,0,2]=4 121 B8R0.8 C=C(C)C(=O)NCCC 11a_100020643023_100000185857 [0,0,1,0,0,0|3,0,0]=4 122 B8R0.8 C=C(C)C(=O)NCCC 1626a_100020643023_100000185857 [0,0,1,0,0,0|3,0,0]=4 123 B8R0.8 C=C(C)C(=O)NCCF 11a_100000724931_100000185857 [0,0,1,0,0,0|3,0,0]=4 124 B8R0.8 C=C(C)C(=O)NCCF 1626a_100000724931_100000185857 [0,0,1,0,0,0|3,0,0]=4 125 B8R0.8 CC(=O)C(=O)CSCF 62a_100011261029_100015361967 [0,0,1,0,0,0|2,0,1]=4 126 B8R0.8 CC(=O)C(=O)CSCF 62a_100015361967_100011261029 [0,0,1,0,0,0|2,0,1]=4 127 B8R0.8 CC(=O)C(C)NCCO 2230a_100016997473_100009814033 [0,0,1,0,0,0|0,1,2]=4 128 B8R0.8 CCC/C=C(\C)/C(=O)C 1458a_200020648666_200000210301 [0,0,1,0,0,0|2,0,0]=3 129 B8R0.8 CCC/C=C(\C)/C(=O)[13CH3] 1458a_200020648666_200025704644 [0,0,1,0,0,0|2,0,0]=3 130 B8R0.8 CCCNC(=O)C(=O)C 1458a_200011297150_200000210301 [0,0,1,0,0,0|2,0,0]=3 131 B8R0.8 CCCNC(=O)C(=O)N 240690a_100020643023_100011215815 [0,0,1,0,0,0|3,0,0]=4 132 B8R0.8 CCCNC(=O)C(=O)[13CH3] 1458a_200011297150_200025704644 [0,0,1,0,0,0|2,0,0]=3 133 B8R0.8 CCOCC(=O)C(=O)C 34a_100121572206_100011261029 [0,0,1,0,0,0|1,1,1]=4 134 B8R0.8 CCSCC(=O)C(=O)C 62a_100000210202_100011261029 [0,0,1,0,0,0|1,0,1]=3 135 B8R0.8 CCSCC(=O)C(=O)C 62a_100011261029_100000210202 [0,0,1,0,0,0|1,0,1]=3 136 B8R0.8 NC(=O)C(=O)NCCF 240690a_100000724931_100011215815 [0,0,1,0,0,0|3,0,0]=4 137 B8R0.8 NC(=O)C(=O)NCCO 240690a_100000210304_100011215815 [0,0,1,0,0,0|2,1,0]=4 138 B8R0.15 C=C[C@H](NCC)C(=O)O 269956a_100016992060_100000210202 [0,0,1,0,0,0|2,0,1]=4 139 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [0,0,1,0,0,0|1,0,2]=4 140 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [0,0,1,0,0,0|1,0,2]=4 141 B8R1.7 C=C(C)c1ccsc1 271570a_100000694244_100000738268 [0,0,0,0,1,0|1,0,2]=4 142 B8R1.7 C=C(C)c1cnsc1 271570a_100000694244_100009815736 [0,0,0,0,1,0|2,0,1]=4 143 B8R1.7 C=C(C)c1cscn1 271570a_100000694244_100000751502 [0,0,0,0,1,0|1,0,2]=4 144 B8R1.7 CC(=O)C1=CCCC1 1458a_100000038896_200000210301 [0,0,0,0,1,0|1,0,0]=2 145 B8R1.7 CC(=O)C1=CCOC1 1458a_100000139269_200000210301 [0,0,0,0,1,0|2,0,0]=3 146 B8R1.7 CC(=O)C1=COCC1 1458a_100000750620_200000210301 [0,0,0,0,1,0|0,1,0]=2 147 B8R1.7 CC(=O)C1CCCC1 1458a_100000070787_100000179811 [0,0,0,0,1,0|1,0,2]=4 148 B8R1.7 CC(=O)C1CCCC1 1458a_100000210718_200000210301 [0,0,0,0,1,0|1,0,2]=4 149 B8R1.7 CC(=O)C1CCCS1 1458a_100012002731_200000210301 [0,0,0,0,1,0|1,0,1]=3 150 B8R1.7 CC(=O)C1CCOC1 1458a_100000070787_100000690089 [0,0,0,0,1,0|0,1,2]=4 151 B8R1.7 CC(=O)C1CCOC1 1458a_100011219752_200000210301 [0,0,0,0,1,0|0,1,2]=4 152 B8R1.7 CC(=O)N1CCCC1 240690a_100000188435_100015343762 [0,0,0,0,1,0|2,0,1]=4 153 B8R1.7 CC(=O)N1CCCC1 527a_100000188435_100103153847 [0,0,0,0,1,0|2,0,1]=4 154 B8R1.7 CC(=O)N1CCSC1 11a_100011215254_100015343762 [0,0,0,0,1,0|1,0,1]=3 155 B8R1.7 CC(=O)N1CCSC1 240690a_100011215254_100015343762 [0,0,0,0,1,0|1,0,1]=3 156 B8R1.7 CC(=O)N1CCSC1 527a_100011215254_100103153847 [0,0,0,0,1,0|1,0,1]=3 157 B8R1.7 CC(=O)[C@@H]1CCCO1 1458a_100000686382_200000210301 [0,0,0,0,1,0|1,0,2]=4 158 B8R1.7 [13CH3]C(=O)C1=CCCC1 1458a_100000038896_200025704644 [0,0,0,0,1,0|1,0,0]=2 159 B8R1.7 [13CH3]C(=O)C1=CCOC1 1458a_100000139269_200025704644 [0,0,0,0,1,0|2,0,0]=3 160 B8R1.7 [13CH3]C(=O)C1=COCC1 1458a_100000750620_200025704644 [0,0,0,0,1,0|0,1,0]=2 161 B8R1.7 [13CH3]C(=O)C1CCCC1 1458a_100000210718_200025704644 [0,0,0,0,1,0|1,0,2]=4 162 B8R1.7 [13CH3]C(=O)C1CCCS1 1458a_100012002731_200025704644 [0,0,0,0,1,0|1,0,1]=3 163 B8R1.7 [13CH3]C(=O)C1CCOC1 1458a_100011219752_200025704644 [0,0,0,0,1,0|0,1,2]=4 164 B8R1.7 [13CH3]C(=O)[C@@H]1CCCO1 1458a_100000686382_200025704644 [0,0,0,0,1,0|1,0,2]=4 165 B10R1.18 CC(=O)C=C1CCCCC1 1458a_100000743792_200000210301 [0,0,0,0,0,1|2,0,1]=4 166 B10R1.18 CC(=O)CC1=CCCCC1 1458a_100000039269_200000210301 [0,0,0,0,0,1|2,0,0]=3 167 B10R1.18 [13CH3]C(=O)C=C1CCCCC1 1458a_100000743792_200025704644 [0,0,0,0,0,1|2,0,1]=4 168 B10R1.18 [13CH3]C(=O)CC1=CCCCC1 1458a_100000039269_200025704644 [0,0,0,0,0,1|2,0,0]=3 169 B7R0.1 C/C=C/COCCN 34a_100000210304_100102629194 [1,0,1,0,0,0|0,1,1]=4 170 B7R0.1 C/C=C/CSCCC 62a_100000210303_100102629194 [1,0,1,0,0,0|1,0,1]=4 171 B7R0.1 C/C=C/CSCCC 62a_100102629194_100000210303 [1,0,1,0,0,0|1,0,1]=4 172 B7R0.1 C/C=C/CSCCF 62a_100011217306_100102629194 [1,0,1,0,0,0|1,0,1]=4 173 B7R0.1 C/C=C/CSCCF 62a_100102629194_100011217306 [1,0,1,0,0,0|1,0,1]=4 174 B7R0.1 C/C=C/CSCCO 62a_100000211926_100102629194 [1,0,1,0,0,0|1,0,1]=4 175 B7R0.1 C/C=C/CSCCO 62a_100102629194_100000211926 [1,0,1,0,0,0|1,0,1]=4 176 B7R0.1 C=CCCNCC=O 2230a_100015191253_200015260668 [1,0,1,0,0,0|1,0,1]=4 177 B7R0.1 CC=CCOCCN 34a_100000210304_100000070051 [1,0,1,0,0,0|0,1,1]=4 178 B7R0.1 CC=CCSCCC 62a_100000070051_100000210303 [1,0,1,0,0,0|1,0,1]=4 179 B7R0.1 CC=CCSCCC 62a_100000210303_100000070051 [1,0,1,0,0,0|1,0,1]=4 180 B7R0.1 CC=CCSCCF 62a_100000070051_100011217306 [1,0,1,0,0,0|1,0,1]=4 181 B7R0.1 CC=CCSCCF 62a_100011217306_100000070051 [1,0,1,0,0,0|1,0,1]=4 182 B7R0.1 CC=CCSCCO 62a_100000070051_100000211926 [1,0,1,0,0,0|1,0,1]=4 183 B7R0.1 CC=CCSCCO 62a_100000211926_100000070051 [1,0,1,0,0,0|1,0,1]=4 184 B7R0.1 CSCCNCC=O 2230a_100020590264_200015260668 [1,0,1,0,0,0|0,0,2]=4 185 B7R0.4 C#CCCNC(=O)C 11a_100000755551_100015343762 [1,0,1,0,0,0|1,0,1]=4 186 B7R0.4 C#CCCNC(=O)C 1626a_100000755551_100015343762 [1,0,1,0,0,0|1,0,1]=4 187 B7R0.4 C#CCCNC(=O)C 240690a_100000755551_100015343762 [1,0,1,0,0,0|1,0,1]=4 188 B7R0.4 C#CCCNC(=O)C 527a_100000755551_100103153847 [1,0,1,0,0,0|1,0,1]=4 189 B7R0.4 C/C=C/C=CC(=O)C 1458a_100000185730_200000210301 [1,0,1,0,0,0|1,0,1]=4 190 B7R0.4 C/C=C/C=CC(=O)[13CH3] 1458a_100000185730_200025704644 [1,0,1,0,0,0|1,0,1]=4 191 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,0,1,0,0,0|1,0,1]=4 192 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,0,1,0,0,0|1,0,1]=4 193 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,0,1,0,0,0|1,0,1]=4 194 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [1,0,1,0,0,0|1,0,0]=3 195 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [1,0,1,0,0,0|1,0,0]=3 196 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [1,0,1,0,0,0|1,0,0]=3 197 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [1,0,1,0,0,0|1,0,0]=3 198 B7R0.4 C=CCNNC(=O)C 22a_100020588587_100000070787 [1,0,1,0,0,0|1,0,1]=4 199 B7R0.4 CC(=CCCS[13CH3])C 62a_100011217483_200025704644 [1,0,1,0,0,0|1,0,1]=4 200 B7R0.4 CC(=CCCS[13CH3])C 62a_200025704644_100011217483 [1,0,1,0,0,0|1,0,1]=4 201 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [1,0,1,0,0,0|0,0,2]=4 202 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [1,0,1,0,0,0|0,0,2]=4 203 B7R0.4 CC(=O)NCCC#N 11a_100000720768_100015343762 [1,0,1,0,0,0|2,0,0]=4 204 B7R0.4 CC(=O)NCCC#N 1626a_100000720768_100015343762 [1,0,1,0,0,0|2,0,0]=4 205 B7R0.4 CC(=O)NCCC#N 240690a_100000720768_100015343762 [1,0,1,0,0,0|2,0,0]=4 206 B7R0.4 CC(=O)NCCC#N 527a_100000720768_100103153847 [1,0,1,0,0,0|2,0,0]=4 207 B7R0.4 CC(=O)NCCCF 11a_100015189416_100015343762 [1,0,1,0,0,0|2,0,0]=4 208 B7R0.4 CC(=O)NCCCF 1626a_100015189416_100015343762 [1,0,1,0,0,0|2,0,0]=4 209 B7R0.4 CC(=O)NCCCF 240690a_100015189416_100015343762 [1,0,1,0,0,0|2,0,0]=4 210 B7R0.4 CC(=O)NCCCF 527a_100015189416_100103153847 [1,0,1,0,0,0|2,0,0]=4 211 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [1,0,1,0,0,0|2,0,0]=4 212 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [1,0,1,0,0,0|2,0,0]=4 213 B7R0.4 CC(=O)NCCN[13CH3] 2230a_100000209853_200025704644 [1,0,1,0,0,0|1,0,1]=4 214 B7R0.4 CC(=O)NCCO[13CH3] 34a_100000158858_200025704644 [1,0,1,0,0,0|0,1,1]=4 215 B7R0.4 CC(=O)NCCS[13CH3] 62a_100000189650_200025704644 [1,0,1,0,0,0|0,0,1]=3 216 B7R0.4 CC(=O)NCCS[13CH3] 62a_200025704644_100000189650 [1,0,1,0,0,0|0,0,1]=3 217 B7R0.4 CC(=O)NNCCO 22a_100000210001_100000070787 [1,0,1,0,0,0|1,1,0]=4 218 B7R0.4 CC(=O)OCCS[13CH3] 62a_100009814007_200025704644 [1,0,1,0,0,0|1,0,1]=4 219 B7R0.4 CC(=O)OCCS[13CH3] 62a_200025704644_100009814007 [1,0,1,0,0,0|1,0,1]=4 220 B7R0.4 CC/C=C/CC(=O)C 1458a_100016274230_200000210301 [1,0,1,0,0,0|1,0,1]=4 221 B7R0.4 CC/C=C/CC(=O)[13CH3] 1458a_100016274230_200025704644 [1,0,1,0,0,0|1,0,1]=4 222 B7R0.4 CC/C=C\CC(=O)C 1458a_100000070787_100103147603 [1,0,1,0,0,0|1,0,1]=4 223 B7R0.4 CCCC=CC(=O)C 1458a_100000212230_200000210301 [1,0,1,0,0,0|1,0,0]=3 224 B7R0.4 CCCC=CC(=O)[13CH3] 1458a_100000212230_200025704644 [1,0,1,0,0,0|1,0,0]=3 225 B7R0.4 CCCCNC(=O)C 11a_100000102301_100015343762 [1,0,1,0,0,0|1,0,1]=4 226 B7R0.4 CCCCNC(=O)C 1626a_100000102301_100015343762 [1,0,1,0,0,0|1,0,1]=4 227 B7R0.4 CCCCNC(=O)C 240690a_100000102301_100015343762 [1,0,1,0,0,0|1,0,1]=4 228 B7R0.4 CCCCNC(=O)C 527a_100000102301_100103153847 [1,0,1,0,0,0|1,0,1]=4 229 B7R0.4 CCCNNC(=O)C 22a_100000740057_100000070787 [1,0,1,0,0,0|1,0,1]=4 230 B7R0.4 CCCSCC(=O)C 1458a_100000217233_200000210301 [1,0,1,0,0,0|1,0,1]=4 231 B7R0.4 CCCSCC(=O)[13CH3] 1458a_100000217233_200025704644 [1,0,1,0,0,0|1,0,1]=4 232 B7R0.4 CCOC=CC(=O)C 1458a_100016266692_200000210301 [1,0,1,0,0,0|0,1,0]=3 233 B7R0.4 CCOC=CC(=O)[13CH3] 1458a_100016266692_200025704644 [1,0,1,0,0,0|0,1,0]=3 234 B7R0.4 CCSCC=C(C)C 62a_100000210202_100000761012 [1,0,1,0,0,0|1,0,1]=4 235 B7R0.4 CCSCC=C(C)C 62a_100000761012_100000210202 [1,0,1,0,0,0|1,0,1]=4 236 B7R0.4 CCSCCC(=O)C 1458a_100000070787_100000757381 [1,0,1,0,0,0|0,0,2]=4 237 B7R0.4 CCSCCC(=O)C 1458a_100000230768_200000210301 [1,0,1,0,0,0|0,0,2]=4 238 B7R0.4 CCSCCC(=O)C 62a_100000053229_100000210202 [1,0,1,0,0,0|0,0,2]=4 239 B7R0.4 CCSCCC(=O)C 62a_100000210202_100000053229 [1,0,1,0,0,0|0,0,2]=4 240 B7R0.4 CCSCCC(=O)[13CH3] 1458a_100000230768_200025704644 [1,0,1,0,0,0|0,0,2]=4 241 B7R0.4 CCSCOC(=O)C 62a_100000076356_100000210202 [1,0,1,0,0,0|1,0,1]=4 242 B7R0.4 CCSCOC(=O)C 62a_100000210202_100000076356 [1,0,1,0,0,0|1,0,1]=4 243 B7R0.4 CNCCNC(=O)C 2230a_100000209853_200000210301 [1,0,1,0,0,0|1,0,1]=4 244 B7R0.4 CNCCNC(=O)C 2230a_106832991635_100000189650 [1,0,1,0,0,0|1,0,1]=4 245 B7R0.4 CNCCNC(=O)C 7a_106832991635_100000189650 [1,0,1,0,0,0|1,0,1]=4 246 B7R0.4 COCC=CC(=O)C 1458a_100016285016_200000210301 [1,0,1,0,0,0|2,0,0]=4 247 B7R0.4 COCC=CC(=O)[13CH3] 1458a_100016285016_200025704644 [1,0,1,0,0,0|2,0,0]=4 248 B7R0.4 COCCNC(=O)C 1626a_100000209980_100015343762 [1,0,1,0,0,0|0,1,1]=4 249 B7R0.4 COCCNC(=O)C 240690a_100000209980_100015343762 [1,0,1,0,0,0|0,1,1]=4 250 B7R0.4 COCCNC(=O)C 34a_100000158858_200000210301 [1,0,1,0,0,0|0,1,1]=4 251 B7R0.4 COCCNC(=O)C 527a_100000209980_100103153847 [1,0,1,0,0,0|0,1,1]=4 252 B7R0.4 CSCCC=C(C)C 62a_100011217483_200000210301 [1,0,1,0,0,0|1,0,1]=4 253 B7R0.4 CSCCC=C(C)C 62a_200000210301_100011217483 [1,0,1,0,0,0|1,0,1]=4 254 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [1,0,1,0,0,0|0,0,2]=4 255 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [1,0,1,0,0,0|0,0,2]=4 256 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [1,0,1,0,0,0|0,0,2]=4 257 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [1,0,1,0,0,0|0,0,2]=4 258 B7R0.4 CSCCNC(=O)C 11a_100020590264_100015343762 [1,0,1,0,0,0|0,0,1]=3 259 B7R0.4 CSCCNC(=O)C 1626a_100020590264_100015343762 [1,0,1,0,0,0|0,0,1]=3 260 B7R0.4 CSCCNC(=O)C 240690a_100020590264_100015343762 [1,0,1,0,0,0|0,0,1]=3 261 B7R0.4 CSCCNC(=O)C 527a_100020590264_100103153847 [1,0,1,0,0,0|0,0,1]=3 262 B7R0.4 CSCCNC(=O)C 62a_100000189650_200000210301 [1,0,1,0,0,0|0,0,1]=3 263 B7R0.4 CSCCNC(=O)C 62a_200000210301_100000189650 [1,0,1,0,0,0|0,0,1]=3 264 B7R0.4 CSCCNC(=O)N 62a_200000034859_200000210301 [1,0,1,0,0,0|1,0,1]=4 265 B7R0.4 CSCCNC(=O)N 62a_200000210301_200000034859 [1,0,1,0,0,0|1,0,1]=4 266 B7R0.4 CSCCOC(=O)C 62a_100009814007_200000210301 [1,0,1,0,0,0|1,0,1]=4 267 B7R0.4 CSCCOC(=O)C 62a_200000210301_100009814007 [1,0,1,0,0,0|1,0,1]=4 268 B7R0.4 [13CH3]SCCNC(=O)N 62a_200000034859_200025704644 [1,0,1,0,0,0|1,0,1]=4 269 B7R0.4 [13CH3]SCCNC(=O)N 62a_200025704644_200000034859 [1,0,1,0,0,0|1,0,1]=4 270 B7R0.5 C=C(C)C(=O)NCC 11a_100015525214_100000185857 [1,0,1,0,0,0|1,1,0]=4 271 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_100011261029_200025704644 [1,0,1,0,0,0|1,0,1]=4 272 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_200025704644_100011261029 [1,0,1,0,0,0|1,0,1]=4 273 B7R0.5 CC/C=C(\C)/C(=O)C 1458a_100016988807_200000210301 [1,0,1,0,0,0|1,0,0]=3 274 B7R0.5 CC/C=C(\C)/C(=O)[13CH3] 1458a_100016988807_200025704644 [1,0,1,0,0,0|1,0,0]=3 275 B7R0.5 CCNC(=O)C(=O)C 1458a_200011297158_200000210301 [1,0,1,0,0,0|0,1,0]=3 276 B7R0.5 CCNC(=O)C(=O)N 240690a_100015525214_100011215815 [1,0,1,0,0,0|1,1,0]=4 277 B7R0.5 CCNC(=O)C(=O)[13CH3] 1458a_200011297158_200025704644 [1,0,1,0,0,0|0,1,0]=3 278 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [1,0,1,0,0,0|0,0,2]=4 279 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [1,0,1,0,0,0|1,0,1]=4 280 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [1,0,1,0,0,0|1,0,1]=4 281 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [1,0,1,0,0,0|1,0,1]=4 282 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [1,0,1,0,0,0|1,0,1]=4 283 B7R0.5 CO/N=C(\C)/C(=O)C 1458a_100160996864_200000210301 [1,0,1,0,0,0|1,1,0]=4 284 B7R0.5 CO/N=C(\C)/C(=O)[13CH3] 1458a_100160996864_200025704644 [1,0,1,0,0,0|1,1,0]=4 285 B7R0.5 CSCC(=O)C(=O)C 62a_100011261029_200000210301 [1,0,1,0,0,0|1,0,1]=4 286 B7R0.5 CSCC(=O)C(=O)C 62a_200000210301_100011261029 [1,0,1,0,0,0|1,0,1]=4 287 B7R0.5 CSCC(C)C(=O)C 1458a_100000753918_200000210301 [1,0,1,0,0,0|0,0,2]=4 288 B7R0.5 CSCC(C)C(=O)[13CH3] 1458a_100000753918_200025704644 [1,0,1,0,0,0|0,0,2]=4 289 B7R0.12 CCNC(C=O)C=O 2230a_100015525214_100000736813 [1,0,1,0,0,0|0,1,1]=4 290 B9R0.2 C=CCCNCC=C(C)C 2230a_100015191253_100000761012 [0,1,1,0,0,0|2,0,0]=4 291 B9R0.2 C=CCCNCC=C(C)C 34a_100000718196_100000754431 [0,1,1,0,0,0|2,0,0]=4 292 B9R0.2 CCC/C=C/C=CC(=O)C 1458a_200016258893_200000210301 [0,1,1,0,0,0|2,0,0]=4 293 B9R0.2 CCC/C=C/C=CC(=O)[13CH3] 1458a_200016258893_200025704644 [0,1,1,0,0,0|2,0,0]=4 294 B9R0.2 CCCC/C=C/CC(=O)C 1458a_200016282684_200000210301 [0,1,1,0,0,0|2,0,0]=4 295 B9R0.2 CCCC/C=C/CC(=O)[13CH3] 1458a_200016282684_200025704644 [0,1,1,0,0,0|2,0,0]=4 296 B9R0.2 CCCCCC=CC(=O)C 1458a_100016263427_200000210301 [0,1,1,0,0,0|2,0,0]=4 297 B9R0.2 CCCCCC=CC(=O)[13CH3] 1458a_100016263427_200025704644 [0,1,1,0,0,0|2,0,0]=4 298 B9R0.2 CSCCNCC=C(C)C 2230a_100020590264_100000761012 [0,1,1,0,0,0|1,0,1]=4 299 B9R0.2 CSCCNCC=C(C)C 34a_100000718196_100000212216 [0,1,1,0,0,0|1,0,1]=4 300 B9R0.46 C=CCCNCC(=O)NC 2230a_100000693194_100000754431 [0,1,1,0,0,0|1,0,1]=4 301 B9R0.46 C=CCCNCC(=O)NC 2230a_100015191253_100000183359 [0,1,1,0,0,0|1,0,1]=4 302 B9R0.46 C=CCCNCC(=O)OC 2230a_100015191253_100000747449 [0,1,1,0,0,0|1,0,1]=4 303 B9R0.46 CCCCC=CC(=O)CC 1458a_100016266645_100000210202 [0,1,1,0,0,0|2,0,0]=4 304 B9R0.46 CCCCC=CC(=O)CF 1458a_100016266645_100015361967 [0,1,1,0,0,0|2,0,0]=4 305 B9R0.46 CCCCC=CC(=O)NC 11a_106832991635_100016266645 [0,1,1,0,0,0|2,0,0]=4 306 B9R0.46 CCCCC=CC(=O)NC 1626a_100102657272_100016266645 [0,1,1,0,0,0|2,0,0]=4 307 B9R0.46 CCCCC=CC(=O)NC 240690a_100102657272_100016266645 [0,1,1,0,0,0|2,0,0]=4 308 B9R0.46 CNC(=O)CNCCSC 2230a_100000693194_100000751147 [0,1,1,0,0,0|0,0,2]=4 309 B9R0.46 CNC(=O)CNCCSC 2230a_100020590264_100000183359 [0,1,1,0,0,0|0,0,2]=4 310 B9R0.46 COC(=O)CNCCSC 2230a_100020590264_100000747449 [0,1,1,0,0,0|0,0,2]=4 311 B9R0.47 C=C(C)C(=O)NCCSC 11a_100020590264_100000185857 [0,1,1,0,0,0|1,0,1]=4 312 B9R0.47 C=C(C)C(=O)NCCSC 1626a_100020590264_100000185857 [0,1,1,0,0,0|1,0,1]=4 313 B9R0.47 C=CCCNC(=O)C(=C)C 11a_100015191253_100000185857 [0,1,1,0,0,0|2,0,0]=4 314 B9R0.47 C=CCCNC(=O)C(=C)C 1626a_100015191253_100000185857 [0,1,1,0,0,0|2,0,0]=4 315 B9R0.47 C=CCCNC(=O)C(=O)N 240690a_100015191253_100011215815 [0,1,1,0,0,0|2,0,0]=4 316 B9R0.47 C=CCCNC(C)C(=O)C 2230a_100015191253_100009814033 [0,1,1,0,0,0|1,0,1]=4 317 B9R0.47 CC(=O)C(=O)COCCN 34a_100000210304_100011261029 [0,1,1,0,0,0|0,1,1]=4 318 B9R0.47 CC(=O)C(=O)CSCCF 62a_100011217306_100011261029 [0,1,1,0,0,0|1,0,1]=4 319 B9R0.47 CC(=O)C(=O)CSCCF 62a_100011261029_100011217306 [0,1,1,0,0,0|1,0,1]=4 320 B9R0.47 CC(=O)C(=O)CSCCO 62a_100000211926_100011261029 [0,1,1,0,0,0|1,0,1]=4 321 B9R0.47 CC(=O)C(=O)CSCCO 62a_100011261029_100000211926 [0,1,1,0,0,0|1,0,1]=4 322 B9R0.47 CCCSCC(=O)C(=O)C 62a_100000210303_100011261029 [0,1,1,0,0,0|1,0,1]=4 323 B9R0.47 CCCSCC(=O)C(=O)C 62a_100011261029_100000210303 [0,1,1,0,0,0|1,0,1]=4 324 B9R0.47 CSCCNC(=O)C(=O)N 240690a_100020590264_100011215815 [0,1,1,0,0,0|1,0,1]=4 325 B9R0.47 CSCCNC(C)C(=O)C 2230a_100020590264_100009814033 [0,1,1,0,0,0|0,0,2]=4 326 B9R0.7 CC(=O)C(=O)CSC(C)C 62a_100000210206_100011261029 [0,1,1,0,0,0|1,0,1]=4 327 B9R0.7 CC(=O)C(=O)CSC(C)C 62a_100011261029_100000210206 [0,1,1,0,0,0|1,0,1]=4 328 B9R0.7 CC(=O)C(=O)NCC(C)C 1458a_200011297155_200000210301 [0,1,1,0,0,0|2,0,0]=4 329 B9R0.7 CC(C)CNC(=O)C(=O)[13CH3] 1458a_200011297155_200025704644 [0,1,1,0,0,0|2,0,0]=4 330 B9R0.8 C=C(CSCC)C(=O)OC 62a_100000210202_100009813391 [0,1,1,0,0,0|1,0,1]=4 331 B9R0.8 C=C(CSCC)C(=O)OC 62a_100009813391_100000210202 [0,1,1,0,0,0|1,0,1]=4 332 B9R0.8 CCC/C=C(\C)/C(=O)CC 1458a_200020648666_100000210202 [0,1,1,0,0,0|2,0,0]=4 333 B9R0.8 CCC/C=C(\C)/C(=O)CF 1458a_200020648666_100015361967 [0,1,1,0,0,0|2,0,0]=4 334 B9R0.8 CCC/C=C(\C)/C(=O)NC 11a_106832991635_200020648666 [0,1,1,0,0,0|2,0,0]=4 335 B9R0.8 CCC/C=C(\C)/C(=O)NC 1626a_100102657272_200020648666 [0,1,1,0,0,0|2,0,0]=4 336 B9R0.8 CCC/C=C(\C)/C(=O)NC 240690a_100102657272_200020648666 [0,1,1,0,0,0|2,0,0]=4 337 B9R0.8 CCCNC(=O)C(=O)CC 1458a_200011297150_100000210202 [0,1,1,0,0,0|2,0,0]=4 338 B9R0.8 CCCNC(=O)C(=O)CF 1458a_200011297150_100015361967 [0,1,1,0,0,0|2,0,0]=4 339 B9R0.8 CCCNC(=O)C(=O)NC 1626a_100020643023_100011218921 [0,1,1,0,0,0|2,0,0]=4 340 B9R0.8 CCCNC(=O)C(=O)NC 1626a_100102657272_200011297150 [0,1,1,0,0,0|2,0,0]=4 341 B9R0.8 CCCNC(=O)C(=O)NC 240690a_100020643023_100011218921 [0,1,1,0,0,0|2,0,0]=4 342 B9R0.8 CCCNC(=O)C(=O)NC 240690a_100102657272_200011297150 [0,1,1,0,0,0|2,0,0]=4 343 B9R0.8 CCCNC(=O)C(=O)NC 527a_100020643023_100011218921 [0,1,1,0,0,0|2,0,0]=4 344 B9R0.8 CCCNC(=O)C(=O)NC 527a_100102657272_200011297150 [0,1,1,0,0,0|2,0,0]=4 345 B9R0.8 CCCNC(=O)C(=O)OC 11a_100020643023_100000024059 [0,1,1,0,0,0|2,0,0]=4 346 B9R0.8 CCCNC(=O)C(=O)OC 1626a_100020643023_100000024059 [0,1,1,0,0,0|2,0,0]=4 347 B9R0.8 CCCNC(=O)C(=O)OC 240690a_100020643023_100000024059 [0,1,1,0,0,0|2,0,0]=4 348 B9R0.8 CCCNC(=O)C(=O)OC 527a_100020643023_100000024059 [0,1,1,0,0,0|2,0,0]=4 349 B9R0.8 CCSCC(=O)C(=O)OC 62a_100000210202_100011610305 [0,1,1,0,0,0|1,0,1]=4 350 B9R0.8 CCSCC(=O)C(=O)OC 62a_100011610305_100000210202 [0,1,1,0,0,0|1,0,1]=4 351 B9R0.8 CNC(=O)C(=O)NCCF 1626a_100000724931_100011218921 [0,1,1,0,0,0|2,0,0]=4 352 B9R0.8 CNC(=O)C(=O)NCCF 240690a_100000724931_100011218921 [0,1,1,0,0,0|2,0,0]=4 353 B9R0.8 CNC(=O)C(=O)NCCF 527a_100000724931_100011218921 [0,1,1,0,0,0|2,0,0]=4 354 B9R0.8 CNC(=O)C(=O)NCCO 240690a_100000210304_100011218921 [0,1,1,0,0,0|1,1,0]=4 355 B9R0.8 CNC(=O)C(=O)NCCO 527a_100000210304_100011218921 [0,1,1,0,0,0|1,1,0]=4 356 B9R0.8 COC(=O)C(=O)NCCF 11a_100000724931_100000024059 [0,1,1,0,0,0|2,0,0]=4 357 B9R0.8 COC(=O)C(=O)NCCF 1626a_100000724931_100000024059 [0,1,1,0,0,0|2,0,0]=4 358 B9R0.8 COC(=O)C(=O)NCCF 240690a_100000724931_100000024059 [0,1,1,0,0,0|2,0,0]=4 359 B9R0.8 COC(=O)C(=O)NCCF 527a_100000724931_100000024059 [0,1,1,0,0,0|2,0,0]=4 360 B9R0.8 COC(=O)C(=O)NCCO 240690a_100000210304_100000024059 [0,1,1,0,0,0|1,1,0]=4 361 B9R0.8 COC(=O)C(=O)NCCO 527a_100000210304_100000024059 [0,1,1,0,0,0|1,1,0]=4 362 B9R0.42 CCC(C)NC(=O)C(=O)C 1458a_200011297154_200000210301 [0,1,1,0,0,0|2,0,0]=4 363 B9R0.42 CCC(C)NC(=O)C(=O)[13CH3] 1458a_200011297154_200025704644 [0,1,1,0,0,0|2,0,0]=4 364 B9R0.29 CNC(=O)C(NC)C(=O)C 7a_106832991635_100000210987 [0,1,1,0,0,0|1,0,1]=4 365 B9R1.11 CCC(=O)C1=CCCC1 1458a_100000038896_100000210202 [0,1,0,0,1,0|1,0,0]=3 366 B9R1.11 CCC(=O)C1=CCOC1 1458a_100000139269_100000210202 [0,1,0,0,1,0|2,0,0]=4 367 B9R1.11 CCC(=O)C1=COCC1 1458a_100000750620_100000210202 [0,1,0,0,1,0|0,1,0]=3 368 B9R1.11 CCC(=O)C1CCCS1 1458a_100012002731_100000210202 [0,1,0,0,1,0|1,0,1]=4 369 B9R1.11 CCC(=O)N1CCSC1 11a_100011215254_100000210414 [0,1,0,0,1,0|1,0,1]=4 370 B9R1.11 CCC(=O)N1CCSC1 240690a_100011215254_100000210414 [0,1,0,0,1,0|1,0,1]=4 371 B9R1.11 CCC(=O)N1CCSC1 527a_100011215254_100000210414 [0,1,0,0,1,0|1,0,1]=4 372 B9R1.11 CNC(=O)C1=CCCC1 11a_106832991635_100000038896 [0,1,0,0,1,0|1,0,0]=3 373 B9R1.11 CNC(=O)C1=CCCC1 1626a_100102657272_100000038896 [0,1,0,0,1,0|1,0,0]=3 374 B9R1.11 CNC(=O)C1=CCCC1 240690a_100102657272_100000038896 [0,1,0,0,1,0|1,0,0]=3 375 B9R1.11 CNC(=O)C1=CCOC1 11a_106832991635_100000139269 [0,1,0,0,1,0|2,0,0]=4 376 B9R1.11 CNC(=O)C1=CCOC1 1626a_100102657272_100000139269 [0,1,0,0,1,0|2,0,0]=4 377 B9R1.11 CNC(=O)C1=CCOC1 240690a_100102657272_100000139269 [0,1,0,0,1,0|2,0,0]=4 378 B9R1.11 CNC(=O)C1=COCC1 1626a_100102657272_100000750620 [0,1,0,0,1,0|0,1,0]=3 379 B9R1.11 CNC(=O)C1=COCC1 240690a_100102657272_100000750620 [0,1,0,0,1,0|0,1,0]=3 380 B9R1.11 CNC(=O)C1CCCS1 11a_106832991635_100012002731 [0,1,0,0,1,0|1,0,1]=4 381 B9R1.11 CNC(=O)C1CCCS1 1626a_100102657272_100012002731 [0,1,0,0,1,0|1,0,1]=4 382 B9R1.11 CNC(=O)C1CCCS1 240690a_100102657272_100012002731 [0,1,0,0,1,0|1,0,1]=4 383 B9R1.11 CNC(=O)C1CCCS1 527a_100102657272_100012002731 [0,1,0,0,1,0|1,0,1]=4 384 B9R1.11 CNC(=O)N1CCSC1 2708a_100102657272_100011215254 [0,1,0,0,1,0|1,0,1]=4 385 B9R1.11 CNC(=O)N1CCSC1 273464a_100102657272_100011215254 [0,1,0,0,1,0|1,0,1]=4 386 B9R1.11 O=C(CF)C1=CCCC1 1458a_100000038896_100015361967 [0,1,0,0,1,0|1,0,0]=3 387 B9R1.11 O=C(CF)C1=CCOC1 1458a_100000139269_100015361967 [0,1,0,0,1,0|2,0,0]=4 388 B9R1.11 O=C(CF)C1=COCC1 1458a_100000750620_100015361967 [0,1,0,0,1,0|0,1,0]=3 389 B9R1.11 O=C(CF)C1CCCS1 1458a_100012002731_100015361967 [0,1,0,0,1,0|1,0,1]=4 390 B9R1.11 O=C(CO)N1CCSC1 240690a_100011215254_100000210174 [0,1,0,0,1,0|1,0,1]=4 391 B9R1.11 O=C(CO)N1CCSC1 527a_100011215254_100000210174 [0,1,0,0,1,0|1,0,1]=4 392 B9R1.35 CC(=O)c1ccc([nH]1)O 271570a_203496583355_200010494458 [0,1,0,0,1,0|0,0,2]=4 393 B9R1.35 CC(=O)c1csc(c1)O 271570a_203496583355_200012344231 [0,1,0,0,1,0|0,0,2]=4 394 B9R1.41 CC(=O)C1CCCC1=O 1458a_100000070787_100000211823 [0,1,0,0,1,0|1,0,1]=4 395 B9R1.41 CC(=O)C1CCOC1=O 1458a_100000070787_100000211211 [0,1,0,0,1,0|0,1,1]=4 396 B9R1.41 CC(=O)N1CCSC1C 11a_200011216479_100015343762 [0,1,0,0,1,0|1,0,1]=4 397 B9R1.41 CC(=O)N1CCSC1C 1626a_200011216479_100015343762 [0,1,0,0,1,0|1,0,1]=4 398 B9R1.41 CC(=O)N1CCSC1C 240690a_200011216479_100015343762 [0,1,0,0,1,0|1,0,1]=4 399 B9R1.41 CC(=O)N1CCSC1C 527a_200011216479_100103153847 [0,1,0,0,1,0|1,0,1]=4 400 B9R1.41 CC(=O)[C@@H]1CCCN1C 1458a_100009816429_200000210301 [0,1,0,0,1,0|0,0,2]=4 401 B9R1.41 CN1CCC[C@H]1C(=O)[13CH3] 1458a_100009816429_200025704644 [0,1,0,0,1,0|0,0,2]=4 402 B9R1.41 CN1CCSC1C(=O)O 269956a_100000035718_200000210301 [0,1,0,0,1,0|1,0,1]=4 403 B9R1.41 [13CH3]N1CCSC1C(=O)O 269956a_100000035718_200025704644 [0,1,0,0,1,0|1,0,1]=4 404 B11R1.40 CCC(=O)CC1=CCCCC1 1458a_100000039269_100000210202 [0,1,0,0,0,1|2,0,0]=4 405 B11R1.40 CNC(=O)CC1=CCCCC1 11a_106832991635_100000039269 [0,1,0,0,0,1|2,0,0]=4 406 B11R1.40 CNC(=O)CC1=CCCCC1 1626a_100102657272_100000039269 [0,1,0,0,0,1|2,0,0]=4 407 B11R1.40 CNC(=O)CC1=CCCCC1 240690a_100102657272_100000039269 [0,1,0,0,0,1|2,0,0]=4 408 B11R1.40 CNC(=O)CC1=CCCCC1 527a_100102657272_100000039269 [0,1,0,0,0,1|2,0,0]=4 409 B11R1.40 O=C(CF)CC1=CCCCC1 1458a_100000039269_100015361967 [0,1,0,0,0,1|2,0,0]=4 410 B11R1.16 C#CCC(=O)C1=CCCCC1 1458a_100000765259_100000184674 [0,2,0,0,0,0|2,0,0]=4 411 B11R1.16 C#CCC(=O)C1=CCCCO1 1458a_100000764163_100000184674 [0,2,0,0,0,0|2,0,0]=4 412 B11R1.16 C#CCC(=O)C1=COCCC1 1458a_100000749935_100000184674 [0,2,0,0,0,0|1,1,0]=4 413 B11R1.16 C#CCC(=O)C1=COCCO1 1458a_100000008702_100000184674 [0,2,0,0,0,0|1,1,0]=4 414 B11R1.16 C=CCC(=O)C1=CCCCC1 1458a_100000765259_100000210623 [0,2,0,0,0,0|2,0,0]=4 415 B11R1.16 C=CCC(=O)C1=CCCCO1 1458a_100000764163_100000210623 [0,2,0,0,0,0|2,0,0]=4 416 B11R1.16 C=CCC(=O)C1=COCCC1 1458a_100000749935_100000210623 [0,2,0,0,0,0|1,1,0]=4 417 B11R1.16 C=CCC(=O)C1=COCCO1 1458a_100000008702_100000210623 [0,2,0,0,0,0|1,1,0]=4 418 B11R1.16 CCCC(=O)C1=CCCCC1 1458a_100000765259_100000210303 [0,2,0,0,0,0|2,0,0]=4 419 B11R1.16 CCCC(=O)C1=CCCCO1 1458a_100000764163_100000210303 [0,2,0,0,0,0|2,0,0]=4 420 B11R1.16 CCCC(=O)C1=COCCC1 1458a_100000749935_100000210303 [0,2,0,0,0,0|1,1,0]=4 421 B11R1.16 CCCC(=O)C1=COCCO1 1458a_100000008702_100000210303 [0,2,0,0,0,0|1,1,0]=4 422 B11R1.16 CCNC(=O)C1=CCCCC1 11a_100015525214_100000765259 [0,2,0,0,0,0|2,0,0]=4 423 B11R1.16 CCNC(=O)C1=CCCCC1 240690a_100015525214_100000765259 [0,2,0,0,0,0|2,0,0]=4 424 B11R1.16 CCNC(=O)C1=CCCCC1 527a_100015525214_100000765259 [0,2,0,0,0,0|2,0,0]=4 425 B11R1.16 CCNC(=O)C1=CCCCO1 11a_100015525214_100000764163 [0,2,0,0,0,0|2,0,0]=4 426 B11R1.16 CCNC(=O)C1=CCCCO1 240690a_100015525214_100000764163 [0,2,0,0,0,0|2,0,0]=4 427 B11R1.16 CCNC(=O)C1=CCCCO1 527a_100015525214_100000764163 [0,2,0,0,0,0|2,0,0]=4 428 B11R1.16 CCNC(=O)C1=COCCC1 527a_100015525214_100000749935 [0,2,0,0,0,0|1,1,0]=4 429 B11R1.16 CCNC(=O)C1=COCCO1 11a_100015525214_100000008702 [0,2,0,0,0,0|1,1,0]=4 430 B11R1.16 CCNC(=O)C1=COCCO1 240690a_100015525214_100000008702 [0,2,0,0,0,0|1,1,0]=4 431 B11R1.16 CCNC(=O)C1=COCCO1 527a_100015525214_100000008702 [0,2,0,0,0,0|1,1,0]=4 432 B11R1.16 CNNC(=O)C1=CCCCC1 22a_100016993582_100000765259 [0,2,0,0,0,0|2,0,0]=4 433 B11R1.16 CNNC(=O)C1=CCCCO1 22a_100016993582_100000764163 [0,2,0,0,0,0|2,0,0]=4 434 B11R1.16 CNNC(=O)C1=COCCC1 22a_100016993582_100000749935 [0,2,0,0,0,0|1,1,0]=4 435 B11R1.16 CNNC(=O)C1=COCCO1 22a_100016993582_100000008702 [0,2,0,0,0,0|1,1,0]=4 436 B11R1.16 N#CCC(=O)C1=CCCCC1 1458a_100000765259_100011214920 [0,2,0,0,0,0|2,0,0]=4 437 B11R1.16 N#CCC(=O)C1=CCCCO1 1458a_100000764163_100011214920 [0,2,0,0,0,0|2,0,0]=4 438 B11R1.16 N#CCC(=O)C1=COCCC1 1458a_100000749935_100011214920 [0,2,0,0,0,0|1,1,0]=4 439 B11R1.16 N#CCC(=O)C1=COCCO1 1458a_100000008702_100011214920 [0,2,0,0,0,0|1,1,0]=4 440 B11R1.16 O=C(CCF)C1=CCCCC1 1458a_100000765259_100011217306 [0,2,0,0,0,0|2,0,0]=4 441 B11R1.16 O=C(CCF)C1=CCCCO1 1458a_100000764163_100011217306 [0,2,0,0,0,0|2,0,0]=4 442 B11R1.16 O=C(CCF)C1=COCCC1 1458a_100000749935_100011217306 [0,2,0,0,0,0|1,1,0]=4 443 B11R1.16 O=C(CCF)C1=COCCO1 1458a_100000008702_100011217306 [0,2,0,0,0,0|1,1,0]=4 444 B11R1.16 O=C(CCO)C1=CCCCC1 1458a_100000765259_100000211926 [0,2,0,0,0,0|2,0,0]=4 445 B11R1.16 O=C(CCO)C1=CCCCO1 1458a_100000764163_100000211926 [0,2,0,0,0,0|2,0,0]=4 446 B11R1.16 O=C(CCO)C1=COCCC1 1458a_100000749935_100000211926 [0,2,0,0,0,0|1,1,0]=4 447 B11R1.16 O=C(CCO)C1=COCCO1 1458a_100000008702_100000211926 [0,2,0,0,0,0|1,1,0]=4 448 B11R1.222 CC1=C(OCCO1)C(=O)CF 1458a_100000068647_100015361967 [0,2,0,0,0,0|1,1,0]=4 449 B11R1.222 CCC(=O)C1=C(OCCO1)C 1458a_100000068647_100000210202 [0,2,0,0,0,0|1,1,0]=4 450 B11R1.222 CNC(=O)C1=C(OCCO1)C 11a_106832991635_100000068647 [0,2,0,0,0,0|1,1,0]=4 451 B11R1.222 CNC(=O)C1=C(OCCO1)C 1626a_100102657272_100000068647 [0,2,0,0,0,0|1,1,0]=4 452 B11R1.222 CNC(=O)C1=C(OCCO1)C 527a_100102657272_100000068647 [0,2,0,0,0,0|1,1,0]=4 453 B11R1.222 CNC(=O)C1=C(OCCS1)C 11a_106832991635_100000022711 [0,2,0,0,0,0|1,1,0]=4 454 B11R1.222 CNC(=O)C1=C(OCCS1)C 1626a_100102657272_100000022711 [0,2,0,0,0,0|1,1,0]=4 455 B11R1.222 CNC(=O)C1=C(OCCS1)C 527a_100102657272_100000022711 [0,2,0,0,0,0|1,1,0]=4 456 B9R1.13 CC(=O)C=C1CCCC1 1458a_100000743260_200000210301 [0,0,1,1,0,0|2,0,0]=4 457 B9R1.13 [13CH3]C(=O)C=C1CCCC1 1458a_100000743260_200025704644 [0,0,1,1,0,0|2,0,0]=4 458 B9R1.112 CC(=O)C(=O)NC1CC1 1458a_100000756273_200000210301 [0,0,1,1,0,0|2,0,0]=4 459 B9R1.112 [13CH3]C(=O)C(=O)NC1CC1 1458a_100000756273_200025704644 [0,0,1,1,0,0|2,0,0]=4 460 B9R1.33 CCSc1cscc1C 62a_100000210202_100000759966 [0,0,1,1,0,0|2,0,0]=4 461 B9R1.33 CCSc1cscc1C 62a_100000759966_100000210202 [0,0,1,1,0,0|2,0,0]=4 462 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [0,0,0,0,2,0|0,0,2]=4 463 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [0,0,0,0,2,0|0,0,2]=4 464 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [0,0,0,0,2,0|0,1,1]=4 465 B7R1.18 CC(=O)N1CCC1 11a_100000754969_100015343762 [0,0,0,0,2,0|1,0,1]=4 466 B7R1.18 CC(=O)N1CCC1 240690a_100000754969_100015343762 [0,0,0,0,2,0|1,0,1]=4 467 B7R1.18 CC(=O)N1CCC1 527a_100000754969_100103153847 [0,0,0,0,2,0|1,0,1]=4 468 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [0,0,0,0,2,0|0,0,2]=4 469 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [0,0,0,0,2,0|0,1,1]=4 470 B11R1.91 CC(=O)C=CC1=CCCCC1 1458a_100016289660_200000210301 [0,0,0,0,0,2|2,0,0]=4 471 B11R1.91 CC(=O)NN=C1C=CCCC1 4a_100000189765_100011213375 [0,0,0,0,0,2|2,0,0]=4 472 B11R1.91 CC(=O)NN=C1CCCSC1 4a_100000189765_100000057913 [0,0,0,0,0,2|1,0,1]=4 473 B11R1.91 [13CH3]C(=O)C=CC1=CCCCC1 1458a_100016289660_200025704644 [0,0,0,0,0,2|2,0,0]=4