0 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.2 CC(=CC(=O)[13CH3])C 1458a_100000211388_200025704644 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.2 CC(=CC(=O)[13CH3])Cl 1458a_200042562850_200025704644 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 CC(=CC(=O)[13CH3])I 1458a_100025716642_200025704644 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 CC(=O)C=C(C)C 1458a_100000211388_200000210301 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.2 CC(=O)C=C(C)Cl 1458a_200042562850_200000210301 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(=O)C=C(C)I 1458a_100025716642_200000210301 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.2 CC(=O)C=C(Cl)Cl 1458a_100000137448_200000210301 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,0,0,0,0,0|1,0,1]=2 12 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [0,0,0,0,0,0|3,0,1]=4 16 B6R0.2 CC(=O)CN(C)C 1458a_100000750896_200000210301 [0,0,0,0,0,0|4,0,0]=4 17 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,0,0,0,0,0|2,0,1]=3 18 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.2 CC(=O)C[S+](C)C 1458a_200159257847_200000210301 [0,0,0,0,0,0|4,0,0]=4 20 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [0,0,0,0,0,0|3,0,1]=4 21 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [0,0,0,0,0,0|4,0,0]=4 22 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [0,0,0,0,0,0|4,0,0]=4 23 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [0,0,0,0,0,0|4,0,0]=4 24 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,0,0,0,0,0|3,0,0]=3 25 B6R0.2 CN(C)CC(=O)[13CH3] 1458a_100000750896_200025704644 [0,0,0,0,0,0|4,0,0]=4 26 B6R0.2 CN(C)CC(=O)[O-] 269982a_100102631434_100020667443 [0,0,0,0,0,0|3,0,1]=4 27 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [0,0,0,0,0,0|4,0,0]=4 28 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,0,0,0,0,0|3,0,0]=3 29 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,0,0,0,0,0|2,0,1]=3 30 B6R0.2 C[S+](C)CC(=O)[13CH3] 1458a_200159257847_200025704644 [0,0,0,0,0,0|4,0,0]=4 31 B6R0.2 [13CH3]C(=O)C=C(Cl)Cl 1458a_100000137448_200025704644 [0,0,0,0,0,0|3,0,1]=4 32 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,0,0,0,0,0|2,0,0]=2 33 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [1,0,0,0,0,0|2,0,0]=3 39 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [1,0,0,0,0,0|2,0,1]=4 43 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,0,0,0,0,0|1,0,1]=3 46 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,0,0,0,0,0|1,0,1]=3 47 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,0,0,0,0,0|3,0,0]=4 48 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [1,0,0,0,0,0|2,0,1]=4 49 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [1,0,0,0,0,0|2,0,1]=4 50 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [1,0,0,0,0,0|3,0,0]=4 54 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [1,0,0,0,0,0|3,0,0]=4 55 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [1,0,0,0,0,0|3,0,0]=4 56 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [1,0,0,0,0,0|3,0,0]=4 57 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [1,0,0,0,0,0|3,0,0]=4 58 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [1,0,0,0,0,0|3,0,0]=4 59 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,0,0,0,0,0|2,0,0]=3 60 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,0,0,0,0,0|3,0,0]=4 62 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,0,0,0,0,0|3,0,0]=4 63 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,0,0,0,0,0|3,0,0]=4 64 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,0,0,0,0,0|3,0,0]=4 65 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [1,0,0,0,0,0|3,0,0]=4 67 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [1,0,0,0,0,0|3,0,0]=4 68 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [1,0,0,0,0,0|3,0,0]=4 69 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [1,0,0,0,0,0|3,0,0]=4 70 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [1,0,0,0,0,0|2,0,1]=4 71 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [1,0,0,0,0,0|2,0,1]=4 72 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [1,0,0,0,0,0|2,0,1]=4 73 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [1,0,0,0,0,0|2,0,1]=4 74 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,0,0,0,0,0|1,0,1]=3 77 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [1,0,0,0,0,0|3,0,0]=4 78 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,0,0,0,0,0|2,0,0]=3 79 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [1,0,0,0,0,0|3,0,0]=4 80 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [1,0,0,0,0,0|3,0,0]=4 81 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [1,0,0,0,0,0|2,0,1]=4 83 B7R0.2 C#CC(=O)CC(=C)C 1458a_100000211873_100000748629 [0,1,0,0,0,0|3,0,0]=4 84 B7R0.2 C#CC(=O)CC(=C)F 1458a_100000211873_100009893438 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.2 C#CC(=O)CC(=O)N 1458a_100000211873_100000187820 [0,1,0,0,0,0|2,0,0]=3 86 B7R0.2 C#CC(=O)CC(=O)[O-] 1458a_100000211873_100020667443 [0,1,0,0,0,0|1,0,1]=3 87 B7R0.2 C#CC(=O)CC(C)O 1458a_100000211873_100011218427 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.2 C#CC(=O)C[N+](=O)[O-] 1458a_100000211873_100000761209 [0,1,0,0,0,0|2,0,1]=4 89 B7R0.2 C=C(C#N)CC(=O)C 1458a_100000070787_100000694840 [0,1,0,0,0,0|3,0,0]=4 90 B7R0.2 C=C(C)CC(=O)CC 1458a_100000210414_100000748629 [0,1,0,0,0,0|3,0,0]=4 91 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [0,1,0,0,0,0|2,0,0]=3 92 B7R0.2 C=C(F)CC(=O)CC 1458a_100000210414_100009893438 [0,1,0,0,0,0|3,0,0]=4 93 B7R0.2 C=C(F)CC(=O)CO 1458a_100000210174_100009893438 [0,1,0,0,0,0|2,0,0]=3 94 B7R0.2 C=CC(=O)CC(=C)C 1458a_100000185746_100000748629 [0,1,0,0,0,0|3,0,0]=4 95 B7R0.2 C=CC(=O)CC(=C)F 1458a_100000185746_100009893438 [0,1,0,0,0,0|3,0,0]=4 96 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [0,1,0,0,0,0|2,0,0]=3 97 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [0,1,0,0,0,0|1,0,1]=3 98 B7R0.2 C=CC(=O)CC(C)O 1458a_100000185746_100011218427 [0,1,0,0,0,0|2,0,1]=4 99 B7R0.2 C=CC(=O)C[N+](=O)[O-] 1458a_100000185746_100000761209 [0,1,0,0,0,0|2,0,1]=4 100 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,1,0,0,0,0|2,0,1]=4 101 B7R0.2 CC(C)CC(=O)CO 1458a_100000210174_100000210624 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [0,1,0,0,0,0|1,0,1]=3 103 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,1,0,0,0,0|2,0,0]=3 104 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,1,0,0,0,0|2,0,0]=3 105 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,1,0,0,0,0|2,0,0]=3 106 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,1,0,0,0,0|1,0,1]=3 107 B7R0.2 CCC(=O)CC(C)O 1458a_100000210414_100011218427 [0,1,0,0,0,0|2,0,1]=4 108 B7R0.2 CCC(=O)C[C@@H](C)O 1458a_100011933948_100000210202 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.2 CCC(=O)C[N+](=O)[O-] 1458a_100000210414_100000761209 [0,1,0,0,0,0|2,0,1]=4 110 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,1,0,0,0,0|2,0,1]=4 111 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,1,0,0,0,0|2,0,1]=4 112 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,1,0,0,0,0|2,0,1]=4 113 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,1,0,0,0,0|3,0,0]=4 114 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,1,0,0,0,0|3,0,0]=4 115 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,1,0,0,0,0|3,0,0]=4 116 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,1,0,0,0,0|3,0,0]=4 117 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,1,0,0,0,0|2,0,1]=4 118 B7R0.2 CNC(=O)CC(=O)C 1458a_100000070787_100000183359 [0,1,0,0,0,0|2,0,0]=3 119 B7R0.2 CNC(=O)CC(=O)N 240690a_100102657272_100134613110 [0,1,0,0,0,0|2,0,0]=3 120 B7R0.2 CNC(=O)CC(=O)N 527a_100102657272_100134613110 [0,1,0,0,0,0|2,0,0]=3 121 B7R0.2 CNC(=O)C[C@@H](C)O 240690a_100102657272_100011933948 [0,1,0,0,0,0|2,0,1]=4 122 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [0,1,0,0,0,0|1,0,0]=2 123 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [0,1,0,0,0,0|1,0,0]=2 124 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [0,1,0,0,0,0|1,0,0]=2 125 B7R0.2 COC(=O)CN(C)C 2230a_100000198492_200000210301 [0,1,0,0,0,0|3,0,0]=4 126 B7R0.2 COC(=O)CN(C)C 2230a_100102631434_100000747449 [0,1,0,0,0,0|3,0,0]=4 127 B7R0.2 COC(=O)CN(C)C 269982a_100102631434_100000747449 [0,1,0,0,0,0|3,0,0]=4 128 B7R0.2 COC(=O)CN(C)[13CH3] 2230a_100000198492_200025704644 [0,1,0,0,0,0|3,0,0]=4 129 B7R0.2 C[C@@H](O)CC(=O)CF 1458a_100011933948_100015361967 [0,1,0,0,0,0|2,0,1]=4 130 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [0,1,0,0,0,0|2,0,0]=3 131 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,1,0,0,0,0|1,0,0]=2 132 B7R0.2 O=C(CO)CC(F)F 1458a_100000210174_100011934356 [0,1,0,0,0,0|2,0,1]=4 133 B7R0.2 O=C(CO)C[N+](=O)[O-] 1458a_100000210174_100000761209 [0,1,0,0,0,0|1,0,1]=3 134 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,1,0,0,0,0|0,0,1]=2 135 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,1,0,0,0,0|2,0,1]=4 136 B7R0.9 CC(=O)CC(C)(C)O 1458a_100000693243_200000210301 [0,1,0,0,0,0|2,0,1]=4 137 B7R0.9 CC(=O)CS(=O)(=O)C 1458a_100000744497_200000210301 [0,1,0,0,0,0|2,0,1]=4 138 B7R0.9 CC(=O)CS(=O)(=O)N 1458a_100000070787_100000741382 [0,1,0,0,0,0|2,0,1]=4 139 B7R0.9 CC(=O)CS(=O)(=O)[O-] 1458a_100000070787_100009817235 [0,1,0,0,0,0|2,0,1]=4 140 B7R0.9 CC(C)(O)CC(=O)[13CH3] 1458a_100000693243_200025704644 [0,1,0,0,0,0|2,0,1]=4 141 B7R0.9 CS(=O)(=O)CC(=O)[13CH3] 1458a_100000744497_200025704644 [0,1,0,0,0,0|2,0,1]=4 142 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,1,0,0,0,0|2,0,0]=3 143 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,1,0,0,0,0|2,0,0]=3 144 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,1,0,0,0,0|2,0,0]=3 145 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,1,0,0,0,0|1,0,1]=3 146 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [0,1,0,0,0,0|3,0,0]=4 147 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [0,1,0,0,0,0|3,0,0]=4 148 B7R1.2 Cc1nc(no1)O 271570a_203496583355_100012003639 [0,0,0,1,0,0|3,0,0]=4 149 B7R1.20 CC(=O)CC1CO1 1458a_100000070787_100011216344 [0,0,0,1,0,0|2,0,1]=4 150 B7R1.20 CC(=O)C[C@@H]1CO1 1458a_100000070787_100000745022 [0,0,0,1,0,0|2,0,1]=4 151 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,0,0,0,1,0|3,0,0]=4 152 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,0,0,0,1,0|3,0,0]=4 153 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,0,0,0,1,0|1,0,2]=4 154 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,0,0,0,1,0|2,0,1]=4 155 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,0,0,0,1,0|2,0,1]=4 156 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,0,0,0,1,0|2,0,1]=4 157 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,0,0,0,1,0|2,0,1]=4 158 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,0,0,0,1,0|1,0,2]=4 159 B7R0.6 C=C(C)CCC(=O)C 1458a_100000070787_100000730704 [0,0,0,0,0,1|3,0,0]=4 160 B7R0.6 C=C(C)CCC(=O)C 1458a_200000688413_200000210301 [0,0,0,0,0,1|3,0,0]=4 161 B7R0.6 C=C(C)CCC(=O)[13CH3] 1458a_200000688413_200025704644 [0,0,0,0,0,1|3,0,0]=4 162 B7R0.6 C=C(C)CNC(=O)C 11a_100000765925_100015343762 [0,0,0,0,0,1|3,0,0]=4 163 B7R0.6 C=C(C)CNC(=O)C 1626a_100000765925_100015343762 [0,0,0,0,0,1|3,0,0]=4 164 B7R0.6 C=C(C)CNC(=O)C 240690a_100000765925_100015343762 [0,0,0,0,0,1|3,0,0]=4 165 B7R0.6 C=C(C)CNC(=O)C 527a_100000765925_100103153847 [0,0,0,0,0,1|3,0,0]=4 166 B7R0.6 CC(=CCC(=O)[13CH3])C 1458a_100011220947_200025704644 [0,0,0,0,0,1|3,0,0]=4 167 B7R0.6 CC(=O)CC=C(C)C 1458a_100000070787_100000761012 [0,0,0,0,0,1|3,0,0]=4 168 B7R0.6 CC(=O)CC=C(C)C 1458a_100011220947_200000210301 [0,0,0,0,0,1|3,0,0]=4 169 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,0,0,0,0,1|2,0,0]=3 170 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [0,0,0,0,0,1|2,0,1]=4 171 B7R0.6 CC(=O)CC[N+](=O)[O-] 1458a_200000064761_200000210301 [0,0,0,0,0,1|2,0,1]=4 172 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [0,0,0,0,0,1|2,0,0]=3 173 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [0,0,0,0,0,1|2,0,0]=3 174 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [0,0,0,0,0,1|2,0,0]=3 175 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [0,0,0,0,0,1|2,0,0]=3 176 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [0,0,0,0,0,1|2,0,0]=3 177 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [0,0,0,0,0,1|2,0,0]=3 178 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [0,0,0,0,0,1|2,0,0]=3 179 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [0,0,0,0,0,1|2,0,0]=3 180 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [0,0,0,0,0,1|2,0,1]=4 181 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [0,0,0,0,0,1|2,0,1]=4 182 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [0,0,0,0,0,1|2,0,1]=4 183 B7R0.6 CC(=O)NNC(=O)C 22a_100000189765_100000070787 [0,0,0,0,0,1|3,0,0]=4 184 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [0,0,0,0,0,1|2,0,0]=3 185 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [0,0,0,0,0,1|2,0,0]=3 186 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [0,0,0,0,0,1|2,0,1]=4 187 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,0,0,0,0,1|2,0,0]=3 188 B7R0.6 [13CH3]C(=O)CC[N+](=O)[O-] 1458a_200000064761_200025704644 [0,0,0,0,0,1|2,0,1]=4 189 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [0,0,0,0,0,1|2,0,0]=3 190 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [2,0,0,0,0,0|1,0,1]=4 191 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [2,0,0,0,0,0|1,0,1]=4 192 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [2,0,0,0,0,0|2,0,0]=4 193 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [2,0,0,0,0,0|1,0,0]=3 194 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [2,0,0,0,0,0|1,0,1]=4 195 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [2,0,0,0,0,0|1,0,1]=4 196 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [2,0,0,0,0,0|1,0,1]=4 197 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [2,0,0,0,0,0|1,0,0]=3 198 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [2,0,0,0,0,0|2,0,0]=4 199 B4R0.2 CNCC=O 34a_100102657272_200009817547 [2,0,0,0,0,0|2,0,0]=4 200 B4R0.2 CNCC=O 7a_106832991635_200015260668 [2,0,0,0,0,0|2,0,0]=4 201 B4R0.2 COCC=O 34a_100138415774_200009817547 [2,0,0,0,0,0|2,0,0]=4 202 B4R0.2 CSCC=O 62a_200000210301_200015260668 [2,0,0,0,0,0|2,0,0]=4 203 B4R0.2 CSCC=O 62a_200015260668_200000210301 [2,0,0,0,0,0|2,0,0]=4 204 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [2,0,0,0,0,0|2,0,0]=4 205 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [2,0,0,0,0,0|2,0,0]=4 206 B6R0.1 C#CC(=O)CC=C 1458a_100000211873_100000210623 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [1,1,0,0,0,0|1,0,1]=4 208 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [1,1,0,0,0,0|1,0,1]=4 210 B6R0.1 C=CCC(=O)C=C 1458a_100000185746_100000210623 [1,1,0,0,0,0|2,0,0]=4 211 B6R0.1 C=CCC(=O)CC 1458a_100000210193_100000210202 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.1 C=CCC(=O)CC 1458a_100000210414_100000210623 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.1 C=CCC(=O)CF 1458a_100000210193_100015361967 [1,1,0,0,0,0|2,0,0]=4 214 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [1,1,0,0,0,0|1,0,0]=3 215 B6R0.1 C=CCC(=O)NC 11a_106832991635_100000210193 [1,1,0,0,0,0|2,0,0]=4 216 B6R0.1 C=CCC(=O)NC 1626a_100102657272_100000210193 [1,1,0,0,0,0|2,0,0]=4 217 B6R0.1 C=CCC(=O)NC 240690a_100102657272_100000210193 [1,1,0,0,0,0|2,0,0]=4 218 B6R0.1 C=CCC(=O)NC 527a_100102657272_100000210193 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [1,1,0,0,0,0|1,0,1]=4 220 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [1,1,0,0,0,0|1,0,1]=4 221 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,1,0,0,0,0|1,0,1]=4 222 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [1,1,0,0,0,0|1,0,1]=4 223 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [1,1,0,0,0,0|2,0,0]=4 224 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [1,1,0,0,0,0|2,0,0]=4 225 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [1,1,0,0,0,0|2,0,0]=4 226 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [1,1,0,0,0,0|2,0,0]=4 227 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [1,1,0,0,0,0|2,0,0]=4 228 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [1,1,0,0,0,0|2,0,0]=4 229 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [1,1,0,0,0,0|2,0,0]=4 230 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [1,1,0,0,0,0|2,0,0]=4 231 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [1,1,0,0,0,0|1,0,1]=4 233 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,1,0,0,0,0|0,0,1]=3 235 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [1,1,0,0,0,0|2,0,0]=4 236 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [1,1,0,0,0,0|2,0,0]=4 237 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [1,1,0,0,0,0|1,0,1]=4 238 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [1,1,0,0,0,0|2,0,0]=4 239 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [1,1,0,0,0,0|2,0,0]=4 240 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [1,1,0,0,0,0|1,0,1]=4 241 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [1,1,0,0,0,0|2,0,0]=4 242 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [1,1,0,0,0,0|2,0,0]=4 243 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [1,1,0,0,0,0|2,0,0]=4 244 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [1,1,0,0,0,0|2,0,0]=4 245 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [1,1,0,0,0,0|2,0,0]=4 246 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [1,1,0,0,0,0|2,0,0]=4 247 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [1,1,0,0,0,0|2,0,0]=4 248 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [1,1,0,0,0,0|1,0,1]=4 249 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [1,1,0,0,0,0|1,0,1]=4 250 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [1,1,0,0,0,0|1,0,1]=4 251 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [1,1,0,0,0,0|1,0,1]=4 252 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [1,1,0,0,0,0|1,0,1]=4 253 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [1,1,0,0,0,0|2,0,0]=4 254 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [1,1,0,0,0,0|2,0,0]=4 255 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [1,1,0,0,0,0|2,0,0]=4 256 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,1,0,0,0,0|1,0,1]=4 257 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [1,1,0,0,0,0|2,0,0]=4 258 B6R0.4 COC=CC(=O)C 1458a_100016268678_200000210301 [1,1,0,0,0,0|1,0,1]=4 259 B6R0.4 COC=CC(=O)[13CH3] 1458a_100016268678_200025704644 [1,1,0,0,0,0|1,0,1]=4 260 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [1,1,0,0,0,0|1,0,1]=4 261 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [1,1,0,0,0,0|1,0,1]=4 262 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [1,1,0,0,0,0|1,0,1]=4 263 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [1,1,0,0,0,0|1,0,1]=4 264 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [1,1,0,0,0,0|1,0,1]=4 265 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [1,1,0,0,0,0|1,0,1]=4 266 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [1,1,0,0,0,0|1,0,1]=4 267 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [1,1,0,0,0,0|1,0,1]=4 268 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,1,0,0,0,0|1,0,1]=4 269 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [1,1,0,0,0,0|2,0,0]=4 270 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [1,1,0,0,0,0|1,0,1]=4 271 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [1,1,0,0,0,0|1,0,1]=4 272 B8R0.9 C=C(C)CCC(=O)CO 1458a_100000210174_100000730704 [0,1,0,0,0,1|2,0,0]=4 273 B8R0.9 C=C(C)CNC(=O)CO 240690a_100000765925_100000210174 [0,1,0,0,0,1|2,0,0]=4 274 B8R0.9 C=C(C)CNC(=O)CO 527a_100000765925_100000210174 [0,1,0,0,0,1|2,0,0]=4 275 B8R0.9 C=CC(=O)NCC(=O)C 1458a_200011222540_200000210301 [0,1,0,0,0,1|2,0,0]=4 276 B8R0.9 C=CC(=O)NCC(=O)N 240690a_100000711301_200121576911 [0,1,0,0,0,1|2,0,0]=4 277 B8R0.9 C=CC(=O)NCC(=O)[13CH3] 1458a_200011222540_200025704644 [0,1,0,0,0,1|2,0,0]=4 278 B8R0.9 CC(=CCC(=O)CO)C 1458a_100000210174_100000761012 [0,1,0,0,0,1|2,0,0]=4 279 B8R0.9 CC(=O)NCC(=O)CF 1458a_100000194580_100015361967 [0,1,0,0,0,1|2,0,0]=4 280 B8R0.9 CC(=O)NNC(=O)CO 22a_100000189765_100000210174 [0,1,0,0,0,1|2,0,0]=4 281 B8R0.9 CC(=O)OCC(=O)CF 1458a_100000183556_100015361967 [0,1,0,0,0,1|2,0,0]=4 282 B8R0.9 CC(=O)SCC(=O)CF 1458a_100000049016_100015361967 [0,1,0,0,0,1|2,0,0]=4 283 B8R0.9 CC(O)CCC(=O)CO 1458a_100000210174_100012276601 [0,1,0,0,0,1|1,0,1]=4 284 B8R0.9 CC(O)CNC(=O)CO 240690a_100000210904_100000210174 [0,1,0,0,0,1|1,0,1]=4 285 B8R0.9 CC(O)CNC(=O)CO 527a_100000210904_100000210174 [0,1,0,0,0,1|1,0,1]=4 286 B8R0.9 CCC(=O)CCC(=O)N 1458a_100011215257_100000210202 [0,1,0,0,0,1|2,0,0]=4 287 B8R0.9 CCC(=O)CNC(=O)C 1458a_100000194580_100000210202 [0,1,0,0,0,1|2,0,0]=4 288 B8R0.9 CCC(=O)CNC(=O)N 1458a_100000184981_100000210202 [0,1,0,0,0,1|2,0,0]=4 289 B8R0.9 CCC(=O)COC(=O)C 1458a_100000183556_100000210202 [0,1,0,0,0,1|2,0,0]=4 290 B8R0.9 CCC(=O)CSC(=O)C 1458a_100000049016_100000210202 [0,1,0,0,0,1|2,0,0]=4 291 B8R0.9 CCC(=O)NCC(=O)C 1458a_100000194589_200000210301 [0,1,0,0,0,1|2,0,0]=4 292 B8R0.9 CCC(=O)NCC(=O)N 11a_100000711301_100000210414 [0,1,0,0,0,1|2,0,0]=4 293 B8R0.9 CCC(=O)NCC(=O)N 240690a_100000711301_100000210414 [0,1,0,0,0,1|2,0,0]=4 294 B8R0.9 CCC(=O)NCC(=O)N 527a_100000711301_100000210414 [0,1,0,0,0,1|2,0,0]=4 295 B8R0.9 CCC(=O)NCC(=O)[13CH3] 1458a_100000194589_200025704644 [0,1,0,0,0,1|2,0,0]=4 296 B8R0.9 CNC(=O)CCC(=O)C 1458a_100011309844_200000210301 [0,1,0,0,0,1|2,0,0]=4 297 B8R0.9 CNC(=O)CCC(=O)N 240690a_100102657272_100011215257 [0,1,0,0,0,1|2,0,0]=4 298 B8R0.9 CNC(=O)CCC(=O)N 527a_100102657272_100011215257 [0,1,0,0,0,1|2,0,0]=4 299 B8R0.9 CNC(=O)CCC(=O)[13CH3] 1458a_100011309844_200025704644 [0,1,0,0,0,1|2,0,0]=4 300 B8R0.9 CNC(=O)CNC(=O)C 11a_100000693194_100015343762 [0,1,0,0,0,1|2,0,0]=4 301 B8R0.9 CNC(=O)CNC(=O)C 11a_106832991635_100000194580 [0,1,0,0,0,1|2,0,0]=4 302 B8R0.9 CNC(=O)CNC(=O)C 1626a_100102657272_100000194580 [0,1,0,0,0,1|2,0,0]=4 303 B8R0.9 CNC(=O)CNC(=O)C 240690a_100000693194_100015343762 [0,1,0,0,0,1|2,0,0]=4 304 B8R0.9 CNC(=O)CNC(=O)C 240690a_100102657272_100000194580 [0,1,0,0,0,1|2,0,0]=4 305 B8R0.9 CNC(=O)CNC(=O)C 527a_100000693194_100103153847 [0,1,0,0,0,1|2,0,0]=4 306 B8R0.9 CNC(=O)CNC(=O)C 527a_100102657272_100000194580 [0,1,0,0,0,1|2,0,0]=4 307 B8R0.9 CNC(=O)CNC(=O)N 240690a_100102657272_100000184981 [0,1,0,0,0,1|2,0,0]=4 308 B8R0.9 CNC(=O)CNC(=O)N 527a_100102657272_100000184981 [0,1,0,0,0,1|2,0,0]=4 309 B8R0.9 CNC(=O)COC(=O)C 1626a_100102657272_100000183556 [0,1,0,0,0,1|2,0,0]=4 310 B8R0.9 CNC(=O)COC(=O)C 240690a_100102657272_100000183556 [0,1,0,0,0,1|2,0,0]=4 311 B8R0.9 CNC(=O)COC(=O)C 527a_100102657272_100000183556 [0,1,0,0,0,1|2,0,0]=4 312 B8R0.9 CNC(=O)CSC(=O)C 11a_106832991635_100000049016 [0,1,0,0,0,1|2,0,0]=4 313 B8R0.9 CNC(=O)CSC(=O)C 1626a_100102657272_100000049016 [0,1,0,0,0,1|2,0,0]=4 314 B8R0.9 CNC(=O)CSC(=O)C 240690a_100102657272_100000049016 [0,1,0,0,0,1|2,0,0]=4 315 B8R0.9 CNC(=O)CSC(=O)N 240690a_100102657272_200015941356 [0,1,0,0,0,1|2,0,0]=4 316 B8R0.9 CNC(=O)NCC(=O)N 2708a_100102657272_100000711301 [0,1,0,0,0,1|2,0,0]=4 317 B8R0.9 CNC(=O)NCC(=O)N 273464a_100000711301_100102657272 [0,1,0,0,0,1|2,0,0]=4 318 B8R0.9 CNC(=O)NCC(=O)N 273464a_100102657272_100000711301 [0,1,0,0,0,1|2,0,0]=4 319 B8R0.9 CNC(=O)NCC(=O)N 512a_106832991638_100000711301 [0,1,0,0,0,1|2,0,0]=4 320 B8R0.9 COC(=O)CCC(=O)C 1458a_100000187943_200000210301 [0,1,0,0,0,1|1,0,0]=3 321 B8R0.9 COC(=O)CCC(=O)[13CH3] 1458a_100000187943_200025704644 [0,1,0,0,0,1|1,0,0]=3 322 B8R0.9 COC(=O)CNC(=O)C 188690a_100000185156_100015343762 [0,1,0,0,0,1|1,0,0]=3 323 B8R0.9 COC(=O)NCC(=O)C 1458a_100000215747_200000210301 [0,1,0,0,0,1|1,0,0]=3 324 B8R0.9 COC(=O)NCC(=O)[13CH3] 1458a_100000215747_200025704644 [0,1,0,0,0,1|1,0,0]=3 325 B8R0.9 COC(C)NCC(=O)O 269956a_100016091260_100009879195 [0,1,0,0,0,1|1,0,1]=4 326 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,1,0,0,0,1|1,0,1]=4 327 B8R0.9 NC(=O)CCC(=O)CF 1458a_100011215257_100015361967 [0,1,0,0,0,1|2,0,0]=4 328 B8R0.9 NC(=O)CNC(=O)CO 240690a_100000711301_100000210174 [0,1,0,0,0,1|1,0,0]=3 329 B8R0.9 NC(=O)CNC(=O)CO 527a_100000711301_100000210174 [0,1,0,0,0,1|1,0,0]=3 330 B8R0.9 NC(=O)NCC(=O)CF 1458a_100000184981_100015361967 [0,1,0,0,0,1|2,0,0]=4 331 B8R0.23 CC(=O)CC(=O)C(=O)C 1458a_100000070787_100011261029 [0,1,0,0,0,1|2,0,0]=4 332 B8R0.23 CC(=O)CN(C)C(=O)C 1458a_100000194957_200000210301 [0,1,0,0,0,1|2,0,0]=4 333 B8R0.23 CC(=O)CN(C)C(=O)N 1458a_100000218718_200000210301 [0,1,0,0,0,1|2,0,0]=4 334 B8R0.23 CC(=O)N(C)CC(=O)N 11a_100000739694_100015343762 [0,1,0,0,0,1|2,0,0]=4 335 B8R0.23 CC(=O)N(C)CC(=O)N 527a_100000739694_100103153847 [0,1,0,0,0,1|2,0,0]=4 336 B8R0.23 CC(=O)N(C)CC(=O)[13CH3] 1458a_100000194957_200025704644 [0,1,0,0,0,1|2,0,0]=4 337 B8R0.23 CC(=O)N[C@H](C)C(=O)C 1458a_100011504603_200000210301 [0,1,0,0,0,1|2,0,0]=4 338 B8R0.23 CC(=O)N[C@H](C)C(=O)N 11a_100000119354_100015343762 [0,1,0,0,0,1|2,0,0]=4 339 B8R0.23 CC(=O)N[C@H](C)C(=O)N 240690a_100000119354_100015343762 [0,1,0,0,0,1|2,0,0]=4 340 B8R0.23 CC(=O)N[C@H](C)C(=O)N 527a_100000119354_100103153847 [0,1,0,0,0,1|2,0,0]=4 341 B8R0.23 CC(=O)N[C@H](C)C(=O)[13CH3] 1458a_100011504603_200025704644 [0,1,0,0,0,1|2,0,0]=4 342 B8R0.23 CC(=O)OC(C)C(=O)C 1458a_100000070787_100009818208 [0,1,0,0,0,1|2,0,0]=4 343 B8R0.23 CC(=O)O[C@@H](C)C(=O)C 1458a_100009816467_200000210301 [0,1,0,0,0,1|2,0,0]=4 344 B8R0.23 CC(=O)O[C@@H](C)C(=O)[13CH3] 1458a_100009816467_200025704644 [0,1,0,0,0,1|2,0,0]=4 345 B8R0.23 CN(CC(=O)[13CH3])C(=O)N 1458a_100000218718_200025704644 [0,1,0,0,0,1|2,0,0]=4 346 B8R0.2 C#CC(=O)C(C)C(=O)C 1458a_100000211873_100000179758 [0,2,0,0,0,0|2,0,0]=4 347 B8R0.2 C#CC(=O)C(C)C(=O)N 1458a_100000211873_100000702099 [0,2,0,0,0,0|2,0,0]=4 348 B8R0.2 C#CC(=O)C(F)C(=O)N 1458a_100000211873_100009813875 [0,2,0,0,0,0|2,0,0]=4 349 B8R0.2 C#CC(=O)C(F)C(=O)[O-] 1458a_100000211873_100020610796 [0,2,0,0,0,0|1,0,1]=4 350 B8R0.2 C=CC(=O)C(C)C(=O)C 1458a_100000185746_100000179758 [0,2,0,0,0,0|2,0,0]=4 351 B8R0.2 C=CC(=O)C(C)C(=O)N 1458a_100000185746_100000702099 [0,2,0,0,0,0|2,0,0]=4 352 B8R0.2 C=CC(=O)C(F)C(=O)N 1458a_100000185746_100009813875 [0,2,0,0,0,0|2,0,0]=4 353 B8R0.2 C=CC(=O)C(F)C(=O)[O-] 1458a_100000185746_100020610796 [0,2,0,0,0,0|1,0,1]=4 354 B8R0.2 CC(=O)C(C)C(=O)CO 1458a_100000210174_100000179758 [0,2,0,0,0,0|1,0,0]=3 355 B8R0.2 CC(C(=O)N)C(=O)CO 1458a_100000210174_100000702099 [0,2,0,0,0,0|1,0,0]=3 356 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000070787_100000742827 [0,2,0,0,0,0|2,0,0]=4 357 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000210414_100000179758 [0,2,0,0,0,0|2,0,0]=4 358 B8R0.2 CCC(=O)C(C)C(=O)N 1458a_100000210414_100000702099 [0,2,0,0,0,0|2,0,0]=4 359 B8R0.2 CCC(=O)C(F)C(=O)N 1458a_100000210414_100009813875 [0,2,0,0,0,0|2,0,0]=4 360 B8R0.2 CCC(=O)C(F)C(=O)[O-] 1458a_100000210414_100020610796 [0,2,0,0,0,0|1,0,1]=4 361 B8R0.2 CNC(=O)C(C)C(=O)C 1458a_100000070787_100000209862 [0,2,0,0,0,0|2,0,0]=4 362 B8R0.2 CNC(=O)C(F)C(=O)C 1458a_100000070787_100009813575 [0,2,0,0,0,0|2,0,0]=4 363 B8R0.2 COC(=O)C(C)C(=O)C 1458a_100000070787_100000211248 [0,2,0,0,0,0|1,0,0]=3 364 B8R0.2 COC(=O)C(C)C(=O)C 1458a_100012027023_200000210301 [0,2,0,0,0,0|1,0,0]=3 365 B8R0.2 COC(=O)C(C)C(=O)[13CH3] 1458a_100012027023_200025704644 [0,2,0,0,0,0|1,0,0]=3 366 B8R0.2 NC(=O)C(F)C(=O)CO 1458a_100000210174_100009813875 [0,2,0,0,0,0|1,0,0]=3 367 B8R0.2 O=C([O-])C(F)C(=O)CO 1458a_100000210174_100020610796 [0,2,0,0,0,0|0,0,1]=3 368 B8R0.5 C#CCC(=O)CC(=O)N 1458a_100011220946_100000187820 [0,2,0,0,0,0|2,0,0]=4 369 B8R0.5 C#CCC(=O)CC(=O)N 1458a_100134613110_100000184674 [0,2,0,0,0,0|2,0,0]=4 370 B8R0.5 C#CCC(=O)CC(=O)[O-] 1458a_100011220946_100020667443 [0,2,0,0,0,0|1,0,1]=4 371 B8R0.5 C=C(C)CC(=O)CCO 1458a_100011216618_100000748629 [0,2,0,0,0,0|2,0,0]=4 372 B8R0.5 C=C(C)CC(=O)COC 1458a_100000210968_100000748629 [0,2,0,0,0,0|2,0,0]=4 373 B8R0.5 C=C(F)CC(=O)CCO 1458a_100011216618_100009893438 [0,2,0,0,0,0|2,0,0]=4 374 B8R0.5 C=C(F)CC(=O)COC 1458a_100000210968_100009893438 [0,2,0,0,0,0|2,0,0]=4 375 B8R0.5 C=CCC(=O)CC(=O)N 1458a_100000210193_100000187820 [0,2,0,0,0,0|2,0,0]=4 376 B8R0.5 C=CCC(=O)CC(=O)N 1458a_100134613110_100000210623 [0,2,0,0,0,0|2,0,0]=4 377 B8R0.5 C=CCC(=O)CC(=O)[O-] 1458a_100000210193_100020667443 [0,2,0,0,0,0|1,0,1]=4 378 B8R0.5 C=COC(=O)CC(=O)C 1458a_100000070787_100000036128 [0,2,0,0,0,0|1,0,0]=3 379 B8R0.5 CC#CC(=O)CC(=O)N 1458a_100000763181_100000187820 [0,2,0,0,0,0|2,0,0]=4 380 B8R0.5 CC#CC(=O)CC(=O)[O-] 1458a_100000763181_100020667443 [0,2,0,0,0,0|1,0,1]=4 381 B8R0.5 CC(=O)CC(=O)NCO 1458a_100000070787_100000185155 [0,2,0,0,0,0|1,0,0]=3 382 B8R0.5 CC(O)CC(=O)CCO 1458a_100011216618_100011218427 [0,2,0,0,0,0|1,0,1]=4 383 B8R0.5 CC=CC(=O)CC(=O)N 1458a_100000210699_100000187820 [0,2,0,0,0,0|2,0,0]=4 384 B8R0.5 CC=CC(=O)CC(=O)[O-] 1458a_100000210699_100020667443 [0,2,0,0,0,0|1,0,1]=4 385 B8R0.5 CCCC(=O)CC(=O)C 1458a_100000070787_100000747444 [0,2,0,0,0,0|2,0,0]=4 386 B8R0.5 CCCC(=O)CC(=O)N 1458a_100000211992_100000187820 [0,2,0,0,0,0|2,0,0]=4 387 B8R0.5 CCCC(=O)CC(=O)N 1458a_100134613110_100000210303 [0,2,0,0,0,0|2,0,0]=4 388 B8R0.5 CCCC(=O)CC(=O)[O-] 1458a_100000211992_100020667443 [0,2,0,0,0,0|1,0,1]=4 389 B8R0.5 CCNC(=O)CC(=O)C 1458a_100000070787_100000183381 [0,2,0,0,0,0|2,0,0]=4 390 B8R0.5 CCNC(=O)CC(=O)N 240690a_100015525214_100134613110 [0,2,0,0,0,0|2,0,0]=4 391 B8R0.5 CCNC(=O)CC(=O)N 527a_100015525214_100134613110 [0,2,0,0,0,0|2,0,0]=4 392 B8R0.5 CCOC(=O)CC(=O)C 1458a_100000070787_100000188475 [0,2,0,0,0,0|1,0,0]=3 393 B8R0.5 CCOC(=O)CC(=O)C 1458a_100000243816_200000210301 [0,2,0,0,0,0|1,0,0]=3 394 B8R0.5 CCOC(=O)CC(=O)[13CH3] 1458a_100000243816_200025704644 [0,2,0,0,0,0|1,0,0]=3 395 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [0,2,0,0,0,0|2,0,0]=4 396 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [0,2,0,0,0,0|2,0,0]=4 397 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [0,2,0,0,0,0|2,0,0]=4 398 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [0,2,0,0,0,0|1,0,1]=4 399 B8R0.5 CNNC(=O)CC(=O)N 22a_100016993582_100134613110 [0,2,0,0,0,0|2,0,0]=4 400 B8R0.5 COCC(=O)CC(=O)N 1458a_100000210968_100000187820 [0,2,0,0,0,0|1,0,0]=3 401 B8R0.5 COCC(=O)CC(=O)[O-] 1458a_100000210968_100020667443 [0,2,0,0,0,0|0,0,1]=3 402 B8R0.5 COCC(=O)CC(C)O 1458a_100000210968_100011218427 [0,2,0,0,0,0|1,0,1]=4 403 B8R0.5 COCC(=O)C[N+](=O)[O-] 1458a_100000210968_100000761209 [0,2,0,0,0,0|1,0,1]=4 404 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [0,2,0,0,0,0|2,0,0]=4 405 B8R0.5 CSCC(=O)CC(=O)N 1458a_100000184570_100000187820 [0,2,0,0,0,0|1,1,0]=4 406 B8R0.5 CSCC(=O)CC(=O)[O-] 1458a_100000184570_100020667443 [0,2,0,0,0,0|0,1,1]=4 407 B8R0.5 C[C@@H](O)CC(=O)CCO 1458a_100011933948_100000211926 [0,2,0,0,0,0|1,0,1]=4 408 B8R0.5 N#CCC(=O)CC(=O)N 1458a_100051588842_100000187820 [0,2,0,0,0,0|2,0,0]=4 409 B8R0.5 N#CCC(=O)CC(=O)N 1458a_100134613110_100011214920 [0,2,0,0,0,0|2,0,0]=4 410 B8R0.5 N#CCC(=O)CC(=O)[O-] 1458a_100051588842_100020667443 [0,2,0,0,0,0|1,0,1]=4 411 B8R0.5 NC(=O)CC(=O)C=CBr 1458a_100016273825_100000187820 [0,2,0,0,0,0|2,0,0]=4 412 B8R0.5 NC(=O)CC(=O)C=CCl 1458a_200016279998_100000187820 [0,2,0,0,0,0|2,0,0]=4 413 B8R0.5 NC(=O)CC(=O)C=CI 1458a_100016256311_100000187820 [0,2,0,0,0,0|2,0,0]=4 414 B8R0.5 NC(=O)CC(=O)CCF 1458a_100134613110_100011217306 [0,2,0,0,0,0|2,0,0]=4 415 B8R0.5 NC(=O)CC(=O)CCO 1458a_100011216618_100000187820 [0,2,0,0,0,0|1,0,0]=3 416 B8R0.5 NC(=O)CC(=O)CCO 1458a_100134613110_100000211926 [0,2,0,0,0,0|1,0,0]=3 417 B8R0.5 O=C(CCO)C[N+](=O)[O-] 1458a_100011216618_100000761209 [0,2,0,0,0,0|1,0,1]=4 418 B8R0.5 O=C([O-])CC(=O)C=CBr 1458a_100016273825_100020667443 [0,2,0,0,0,0|1,0,1]=4 419 B8R0.5 O=C([O-])CC(=O)C=CCl 1458a_200016279998_100020667443 [0,2,0,0,0,0|1,0,1]=4 420 B8R0.5 O=C([O-])CC(=O)C=CI 1458a_100016256311_100020667443 [0,2,0,0,0,0|1,0,1]=4 421 B8R0.5 O=C([O-])CC(=O)CCO 1458a_100011216618_100020667443 [0,2,0,0,0,0|0,0,1]=3 422 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [0,2,0,0,0,0|2,0,0]=4 423 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [0,2,0,0,0,0|1,0,1]=4 424 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,2,0,0,0,0|1,0,1]=4 425 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,2,0,0,0,0|1,0,1]=4 426 B8R0.19 C#CC(=O)CC(=O)CC 1458a_100000211873_100000747405 [0,2,0,0,0,0|2,0,0]=4 427 B8R0.19 C#CC(=O)CC(=O)NC 1458a_100000211873_100000183359 [0,2,0,0,0,0|2,0,0]=4 428 B8R0.19 C#CC(=O)CC(=O)OC 1458a_100000211873_100000747449 [0,2,0,0,0,0|1,0,0]=3 429 B8R0.19 C=C(C#N)CC(=O)CO 1458a_100000210174_100000694840 [0,2,0,0,0,0|2,0,0]=4 430 B8R0.19 C=CC(=O)CC(=O)CC 1458a_100000185746_100000747405 [0,2,0,0,0,0|2,0,0]=4 431 B8R0.19 C=CC(=O)CC(=O)NC 1458a_100000185746_100000183359 [0,2,0,0,0,0|2,0,0]=4 432 B8R0.19 C=CC(=O)CC(=O)OC 1458a_100000185746_100000747449 [0,2,0,0,0,0|1,0,0]=3 433 B8R0.19 CCC(=O)CC(=O)CC 1458a_100000210414_100000747405 [0,2,0,0,0,0|2,0,0]=4 434 B8R0.19 CCC(=O)CC(=O)CO 1458a_100000210174_100000747405 [0,2,0,0,0,0|1,0,0]=3 435 B8R0.19 CCC(=O)CC(=O)NC 1458a_100000210414_100000183359 [0,2,0,0,0,0|2,0,0]=4 436 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000210414_100000747449 [0,2,0,0,0,0|1,0,0]=3 437 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000211351_100000210202 [0,2,0,0,0,0|1,0,0]=3 438 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,2,0,0,0,0|1,0,1]=4 439 B8R0.19 CNC(=O)CC(=O)CO 1458a_100000210174_100000183359 [0,2,0,0,0,0|1,0,0]=3 440 B8R0.19 CNC(=O)CC(=O)OC 240690a_100102657272_100000211351 [0,2,0,0,0,0|1,0,0]=3 441 B8R0.19 COC(=O)CC(=O)CF 1458a_100000211351_100015361967 [0,2,0,0,0,0|1,0,0]=3 442 B8R0.19 COC(=O)CC(=O)CO 1458a_100000210174_100000747449 [0,2,0,0,0,0|0,0,0]=2 443 B8R0.19 COC(=O)CC(C)OC 34a_100138415774_100009817358 [0,2,0,0,0,0|1,0,1]=4 444 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,2,0,0,0,0|1,0,1]=4 445 B8R0.24 NS(=O)(=O)CC(=O)CO 1458a_100000210174_100000741382 [0,2,0,0,0,0|1,0,1]=4 446 B8R0.24 O=C(CO)CS(=O)(=O)[O-] 1458a_100000210174_100009817235 [0,2,0,0,0,0|1,0,1]=4 447 B8R0.18 CC(=O)C(S[13CH3])C(=O)C 62a_100000210371_200025704644 [0,2,0,0,0,0|2,0,0]=4 448 B8R0.18 CC(=O)C(S[13CH3])C(=O)C 62a_200025704644_100000210371 [0,2,0,0,0,0|2,0,0]=4 449 B8R0.18 CC(O)C(N[13CH3])C(=O)O 269956a_100000185852_200025704644 [0,2,0,0,0,0|1,0,1]=4 450 B8R0.18 CCC(C(=O)C)C(=O)N 1458a_100000070787_100000750255 [0,2,0,0,0,0|2,0,0]=4 451 B8R0.18 CNC(C(=O)N)C(=O)N 2230a_100000025885_200000210301 [0,2,0,0,0,0|2,0,0]=4 452 B8R0.18 CNC(C(=O)O)C(C)O 269956a_100000185852_200000210301 [0,2,0,0,0,0|1,0,1]=4 453 B8R0.18 CSC(C(=O)C)C(=O)C 62a_100000210371_200000210301 [0,2,0,0,0,0|2,0,0]=4 454 B8R0.18 CSC(C(=O)C)C(=O)C 62a_200000210301_100000210371 [0,2,0,0,0,0|2,0,0]=4 455 B8R0.18 [13CH3]NC(C(=O)N)C(=O)N 2230a_100000025885_200025704644 [0,2,0,0,0,0|2,0,0]=4 456 B8R0.37 CC(=O)C(F)(F)C(=O)N 1458a_100000070787_100009811971 [0,2,0,0,0,0|2,0,0]=4 457 B6R1.2 Oc1ccoc1 271570a_203496583355_100011215275 [1,0,0,1,0,0|1,0,1]=4 458 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [1,0,0,1,0,0|1,0,1]=4 459 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [1,0,0,1,0,0|1,0,1]=4 460 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,0,0,1,0,1|2,0,0]=4 461 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,0,0,1,0,1|2,0,0]=4 462 B8R1.1 O=Cc1cc(co1)O 271570a_203496583355_100000747035 [0,1,0,1,0,0|1,0,1]=4 463 B8R1.31 CC(=O)C1CCC1=O 1458a_100000070787_100009892977 [0,1,0,1,0,0|2,0,0]=4 464 B8R1.40 O=C(CO)CC1CO1 1458a_100000210174_100011216344 [0,1,0,1,0,0|1,0,1]=4 465 B8R1.40 O=C(CO)C[C@@H]1CO1 1458a_100000210174_100000745022 [0,1,0,1,0,0|1,0,1]=4 466 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [0,0,0,0,0,2|2,0,0]=4 467 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [0,0,0,0,0,2|2,0,0]=4 468 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [0,0,0,0,0,2|2,0,0]=4 469 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [0,0,0,0,0,2|2,0,0]=4 470 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [0,0,0,0,0,2|2,0,0]=4 471 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [0,0,0,0,0,2|2,0,0]=4 472 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [0,0,0,0,0,2|2,0,0]=4 473 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [0,0,0,0,0,2|2,0,0]=4 474 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [0,0,0,0,0,2|2,0,0]=4 475 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [0,0,0,0,0,2|2,0,0]=4 476 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [0,0,0,0,0,2|2,0,0]=4 477 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [0,0,0,0,0,2|2,0,0]=4 478 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [0,0,0,0,0,2|2,0,0]=4 479 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [0,0,0,0,0,2|1,0,1]=4 480 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [0,0,0,0,0,2|2,0,0]=4 481 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [0,0,0,0,0,2|2,0,0]=4 482 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [0,0,0,0,0,2|2,0,0]=4 483 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [0,0,0,0,0,2|2,0,0]=4 484 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [0,0,0,0,0,2|2,0,0]=4 485 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [0,0,0,0,0,2|1,0,1]=4 486 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [0,0,0,0,0,2|1,0,1]=4 487 B8R0.28 NC(=O)CNCC(=O)N 2230a_100000711301_100000747473 [0,0,0,0,0,2|2,0,0]=4 488 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [0,0,0,0,0,2|1,0,0]=3 489 B8R0.28 NC(=O)CSCC(=O)N 62a_100000747473_100000747473 [0,0,0,0,0,2|2,0,0]=4 490 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100000747473_100020667443 [0,0,0,0,0,2|1,0,1]=4 491 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100020667443_100000747473 [0,0,0,0,0,2|1,0,1]=4 492 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [0,0,0,0,0,2|1,0,1]=4 493 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [0,0,0,0,0,2|0,0,1]=3 494 B8R0.28 O=C([O-])CSCC(=O)[O-] 62a_100020667443_100020667443 [0,0,0,0,0,2|0,0,2]=4 495 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [0,0,0,0,0,2|2,0,0]=4 496 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [0,0,0,0,0,2|2,0,0]=4