0 B9R0.53 C=C(C)CN(C)CC(=O)O 269956a_100000746989_100000748629 [0,0,0,0,0,0|3,0,1]=4 1 B9R0.53 C=C(F)CN(C)CC(=O)O 269956a_100000746989_100000042424 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.53 CC(=CC(=O)CC(=O)N)C 1458a_100000211388_100000187820 [0,0,0,0,0,0|4,0,0]=4 3 B9R0.53 CC(=CC(=O)CC(=O)N)Cl 1458a_200042562850_100000187820 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.53 CC(=CC(=O)CC(=O)N)I 1458a_100025716642_100000187820 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.53 CC(=CC(=O)CC(=O)[O-])C 1458a_100000211388_100020667443 [0,0,0,0,0,0|3,0,1]=4 6 B9R0.53 CC(=CC(=O)CC(=O)[O-])Cl 1458a_200042562850_100020667443 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.53 CC(=CC(=O)CC(=O)[O-])I 1458a_100025716642_100020667443 [0,0,0,0,0,0|3,0,1]=4 8 B9R0.53 CC(=O)CC(=O)NC(=O)C 1458a_100000070787_100000183797 [0,0,0,0,0,0|4,0,0]=4 9 B9R0.53 CC(=O)CC(=O)NC(=O)N 1458a_100000070787_100000182717 [0,0,0,0,0,0|4,0,0]=4 10 B9R0.53 CC(O)CN(C)CC(=O)O 269956a_100000746989_100011218427 [0,0,0,0,0,0|2,0,2]=4 11 B9R0.53 CN(CC(=O)N)CC(=O)N 2230a_100000232323_200000210301 [0,0,0,0,0,0|3,0,1]=4 12 B9R0.53 CN(CC(=O)N)CC(=O)N 2230a_100000739694_100000747473 [0,0,0,0,0,0|3,0,1]=4 13 B9R0.53 CN(CC(=O)N)CC(=O)O 269956a_100000746989_100000187820 [0,0,0,0,0,0|2,0,1]=3 14 B9R0.53 CN(CC(=O)O)C[N+](=O)[O-] 269956a_100000746989_100000761209 [0,0,0,0,0,0|2,0,2]=4 15 B9R0.53 CN(CC(=O)[O-])CC(=O)O 269956a_100000746989_100020667443 [0,0,0,0,0,0|1,0,2]=3 16 B9R0.53 C[C@@H](O)CN(C)CC(=O)O 269956a_100000746989_100009817552 [0,0,0,0,0,0|2,0,2]=4 17 B9R0.53 NC(=O)CC(=O)C=C(Cl)Cl 1458a_100000137448_100000187820 [0,0,0,0,0,0|4,0,0]=4 18 B9R0.53 NC(=O)CC(=O)CC(=O)N 1458a_100134613110_100000187820 [0,0,0,0,0,0|3,0,1]=4 19 B9R0.53 NC(=O)CC(=O)CC(=O)[O-] 1458a_100134613110_100020667443 [0,0,0,0,0,0|2,0,2]=4 20 B9R0.53 O=C([O-])CC(=O)C=C(Cl)Cl 1458a_100000137448_100020667443 [0,0,0,0,0,0|3,0,1]=4 21 B9R0.53 [13CH3]N(CC(=O)N)CC(=O)N 2230a_100000232323_200025704644 [0,0,0,0,0,0|3,0,1]=4 22 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [1,0,0,0,0,0|2,0,1]=4 23 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.5 CC=CC(=O)CC(=O)N 1458a_100000210699_100000187820 [1,0,0,0,0,0|3,0,0]=4 26 B8R0.5 CC=CC(=O)CC(=O)[O-] 1458a_100000210699_100020667443 [1,0,0,0,0,0|2,0,1]=4 27 B8R0.5 CCCC(=CC(=O)C)C 1458a_100020676950_200000210301 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.5 CCCC(=CC(=O)[13CH3])C 1458a_100020676950_200025704644 [1,0,0,0,0,0|2,0,1]=4 29 B8R0.5 CN(CC=O)CC(=O)N 2230a_100000739694_200015260668 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [1,0,0,0,0,0|1,0,1]=3 31 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [1,0,0,0,0,0|1,0,2]=4 32 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [1,0,0,0,0,0|1,0,2]=4 33 B8R0.5 NC(=O)CC(=O)C=CBr 1458a_100016273825_100000187820 [1,0,0,0,0,0|3,0,0]=4 34 B8R0.5 NC(=O)CC(=O)C=CCl 1458a_200016279998_100000187820 [1,0,0,0,0,0|3,0,0]=4 35 B8R0.5 NC(=O)CC(=O)C=CI 1458a_100016256311_100000187820 [1,0,0,0,0,0|3,0,0]=4 36 B8R0.5 O=C([O-])CC(=O)C=CBr 1458a_100016273825_100020667443 [1,0,0,0,0,0|2,0,1]=4 37 B8R0.5 O=C([O-])CC(=O)C=CCl 1458a_200016279998_100020667443 [1,0,0,0,0,0|2,0,1]=4 38 B8R0.5 O=C([O-])CC(=O)C=CI 1458a_100016256311_100020667443 [1,0,0,0,0,0|2,0,1]=4 39 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [1,0,0,0,0,0|1,0,2]=4 40 B8R0.28 CC(=O)C/C=C/B(O)O 1458a_100000070787_100016262062 [1,0,0,0,0,0|2,0,1]=4 41 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [1,0,0,0,0,0|2,0,1]=4 42 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [1,0,0,0,0,0|1,0,2]=4 43 B10R0.13 CC(=O)C(C)N(C)CC(=O)O 269956a_100000746989_100009814033 [0,1,0,0,0,0|2,0,1]=4 44 B10R0.13 CC(C(=O)O)N(C)CC(=O)N 269956a_100000749554_100000187820 [0,1,0,0,0,0|2,0,1]=4 45 B10R0.13 CC(C(=O)O)N(C)CC(=O)[O-] 269956a_100000749554_100020667443 [0,1,0,0,0,0|1,0,2]=4 46 B10R0.44 CC(=O)NC(=O)CC(=O)CO 1458a_100000210174_100000183797 [0,1,0,0,0,0|3,0,0]=4 47 B10R0.44 CCC(=O)CN(C)CC(=O)O 269956a_100000746989_100000747405 [0,1,0,0,0,0|2,0,1]=4 48 B10R0.44 CNC(=O)CN(C)CC(=O)O 269956a_100000746989_100000183359 [0,1,0,0,0,0|2,0,1]=4 49 B10R0.44 COC(=O)CC(=O)C=C(C)C 1458a_100000211388_100000747449 [0,1,0,0,0,0|3,0,0]=4 50 B10R0.44 COC(=O)CC(=O)C=C(C)Cl 1458a_200042562850_100000747449 [0,1,0,0,0,0|3,0,0]=4 51 B10R0.44 COC(=O)CC(=O)C=C(C)I 1458a_100025716642_100000747449 [0,1,0,0,0,0|3,0,0]=4 52 B10R0.44 COC(=O)CC(=O)C=C(Cl)Cl 1458a_100000137448_100000747449 [0,1,0,0,0,0|3,0,0]=4 53 B10R0.44 COC(=O)CC(=O)CC(=O)N 1458a_100000211351_100000187820 [0,1,0,0,0,0|2,0,1]=4 54 B10R0.44 COC(=O)CC(=O)CC(=O)N 1458a_100134613110_100000747449 [0,1,0,0,0,0|2,0,1]=4 55 B10R0.44 COC(=O)CC(=O)CC(=O)[O-] 1458a_100000211351_100020667443 [0,1,0,0,0,0|1,0,2]=4 56 B10R0.44 COC(=O)CC(C)CC(=O)C 1458a_100000732146_200000210301 [0,1,0,0,0,0|1,0,2]=4 57 B10R0.44 COC(=O)CC(C)CC(=O)[13CH3] 1458a_100000732146_200025704644 [0,1,0,0,0,0|1,0,2]=4 58 B10R0.44 COC(=O)CN(C)CC(=O)N 2230a_100000198492_100000747473 [0,1,0,0,0,0|2,0,1]=4 59 B10R0.44 COC(=O)CN(C)CC(=O)N 2230a_100000739694_100000747449 [0,1,0,0,0,0|2,0,1]=4 60 B10R0.44 COC(=O)CN(C)CC(=O)O 269956a_100000746989_100000747449 [0,1,0,0,0,0|1,0,1]=3 61 B10R0.44 COC(=O)C[C@@H](C)NC(=O)C 188690a_100016994721_100015343762 [0,1,0,0,0,0|2,0,1]=4 62 B10R0.44 COC(=O)NC(=O)CC(=O)C 1458a_100000070787_100000010850 [0,1,0,0,0,0|3,0,0]=4 63 B10R0.44 NC(=O)NC(=O)CC(=O)CO 1458a_100000210174_100000182717 [0,1,0,0,0,0|3,0,0]=4 64 B10R0.70 CCN(CC(=O)N)CC(=O)O 269956a_100000746405_100000187820 [0,1,0,0,0,0|2,0,1]=4 65 B10R0.70 CCN(CC(=O)[O-])CC(=O)O 269956a_100000746405_100020667443 [0,1,0,0,0,0|1,0,2]=4 66 B10R1.54 CC(=O)CC1COC(=O)O1 1458a_100000070787_100000073702 [0,0,0,1,0,0|2,0,1]=4 67 B10R1.54 CC(=O)C[C@H]1COC(=O)N1 1458a_100000070787_100015307671 [0,0,0,1,0,0|2,0,1]=4 68 B10R1.54 CC(=O)Cc1cc(on1)C 1458a_100000070787_100000199038 [0,0,0,1,0,0|3,0,0]=4 69 B10R1.59 CC(=O)c1sc(nc1C)O 271570a_203496583355_100010106820 [0,0,0,1,0,0|2,1,0]=4 70 B8R0.23 CC(=O)CC(=O)C(=O)C 1458a_100000070787_100011261029 [0,0,0,0,1,0|3,0,0]=4 71 B8R0.23 CC(=O)CN(C)C(=O)C 1458a_100000194957_200000210301 [0,0,0,0,1,0|3,0,0]=4 72 B8R0.23 CC(=O)CN(C)C(=O)N 1458a_100000218718_200000210301 [0,0,0,0,1,0|3,0,0]=4 73 B8R0.23 CC(=O)N(C)CC(=O)N 11a_100000739694_100015343762 [0,0,0,0,1,0|3,0,0]=4 74 B8R0.23 CC(=O)N(C)CC(=O)N 527a_100000739694_100103153847 [0,0,0,0,1,0|3,0,0]=4 75 B8R0.23 CC(=O)N(C)CC(=O)[13CH3] 1458a_100000194957_200025704644 [0,0,0,0,1,0|3,0,0]=4 76 B8R0.23 CN(CC(=O)[13CH3])C(=O)N 1458a_100000218718_200025704644 [0,0,0,0,1,0|3,0,0]=4 77 B10R0.96 CC(=CCN(C)CC(=O)O)C 269956a_100000746989_100000761012 [0,0,0,0,0,1|3,0,0]=4 78 B10R0.96 CC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000053229 [0,0,0,0,0,1|2,0,1]=4 79 B10R0.96 CC(=O)OC(C)NCC(=O)O 269956a_100016091260_100009818208 [0,0,0,0,0,1|2,0,1]=4 80 B10R0.96 CC(=O)OCN(C)CC(=O)O 269956a_100000746989_100000076356 [0,0,0,0,0,1|2,0,1]=4 81 B10R0.96 CN(CCC(=O)N)CC(=O)O 269956a_100000746989_100000744528 [0,0,0,0,0,1|2,0,1]=4 82 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [2,0,0,0,0,0|2,0,0]=4 83 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [2,0,0,0,0,0|1,0,1]=4 85 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [2,0,0,0,0,0|1,0,1]=4 86 B7R0.2 CCC(=CC(=O)C)C 1458a_100020758463_200000210301 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.2 CCC(=CC(=O)[13CH3])C 1458a_100020758463_200025704644 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [2,0,0,0,0,0|1,0,1]=4 89 B9R0.4 C/C=C/CN(C)CC(=O)O 269956a_100000746989_100102629194 [1,1,0,0,0,0|2,0,0]=4 90 B9R0.4 COC=CC(=O)CC(=O)N 1458a_100016268678_100000187820 [1,1,0,0,0,0|2,0,0]=4 91 B9R0.4 COC=CC(=O)CC(=O)[O-] 1458a_100016268678_100020667443 [1,1,0,0,0,0|1,0,1]=4 92 B9R0.6 CC(C(=O)O)N(C)CC=O 269956a_100000749554_200015260668 [1,1,0,0,0,0|1,0,1]=4 93 B9R0.14 CCN(CC=O)CC(=O)O 269956a_100000746405_200015260668 [1,1,0,0,0,0|1,0,1]=4 94 B9R0.34 CC=CC(=O)CC(=O)OC 1458a_100000210699_100000747449 [1,1,0,0,0,0|2,0,0]=4 95 B9R0.34 COC(=O)CC(=O)C=CBr 1458a_100016273825_100000747449 [1,1,0,0,0,0|2,0,0]=4 96 B9R0.34 COC(=O)CC(=O)C=CCl 1458a_200016279998_100000747449 [1,1,0,0,0,0|2,0,0]=4 97 B9R0.34 COC(=O)CC(=O)C=CI 1458a_100016256311_100000747449 [1,1,0,0,0,0|2,0,0]=4 98 B9R0.34 COC(=O)CN(C)CC=O 2230a_100000198492_200015260668 [1,1,0,0,0,0|1,0,1]=4 99 B9R0.1 COC(=O)CNCC(=O)O 269956a_100016091260_100000747449 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.1 O=C(CO)C/C=C/B(O)O 1458a_100000210174_100016262062 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.42 CC(=O)C(=O)CC(=O)CO 1458a_100000210174_100011261029 [0,1,0,0,1,0|2,0,0]=4 102 B9R0.42 COC(=O)CC(C)C(=O)C 1458a_100000037256_200000210301 [0,1,0,0,1,0|1,0,1]=4 103 B9R0.42 COC(=O)CC(C)C(=O)[13CH3] 1458a_100000037256_200025704644 [0,1,0,0,1,0|1,0,1]=4 104 B9R0.42 COC(=O)CN(C)C(=O)C 11a_100000198492_100015343762 [0,1,0,0,1,0|2,0,0]=4 105 B9R0.42 COC(=O)CN(C)C(=O)C 1626a_100000198492_100015343762 [0,1,0,0,1,0|2,0,0]=4 106 B9R0.42 COC(=O)CN(C)C(=O)C 240690a_100000198492_100015343762 [0,1,0,0,1,0|2,0,0]=4 107 B9R0.42 COC(=O)CN(C)C(=O)C 527a_100000198492_100103153847 [0,1,0,0,1,0|2,0,0]=4 108 B11R0.33 CC(=O)C(=O)CN(C)CC(=O)O 269956a_100000746989_100011261029 [0,1,0,0,0,1|2,0,0]=4 109 B11R0.93 COC(=O)CC(=NNC(=O)C)C 4a_100000189765_100000210079 [0,1,0,0,0,1|2,0,0]=4 110 B11R0.93 COC(=O)CC(C)NCC(=O)O 269956a_100016091260_100009817358 [0,1,0,0,0,1|0,0,2]=4 111 B11R0.107 COC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000204255 [0,1,0,0,0,1|1,0,1]=4 112 B11R0.63 COC(=O)C(=O)N(C)CC(=O)N 11a_100000739694_100000024059 [0,2,0,0,0,0|2,0,0]=4 113 B11R0.63 COC(=O)C(=O)N(C)CC(=O)N 527a_100000739694_100000024059 [0,2,0,0,0,0|2,0,0]=4 114 B11R0.92 COC(=O)CN(C)C(=O)C(=O)N 240690a_100000198492_100011215815 [0,2,0,0,0,0|2,0,0]=4 115 B11R0.92 COC(=O)CN(C)C(C)C(=O)O 269956a_100000749554_100000747449 [0,2,0,0,0,0|1,0,1]=4 116 B11R0.1 C=COC(=O)CN(C)CC(=O)O 269956a_100000746989_100000036128 [0,2,0,0,0,0|1,0,1]=4 117 B11R0.1 CCOC(=O)CN(C)CC(=O)O 269956a_100000746989_100000188475 [0,2,0,0,0,0|1,0,1]=4 118 B11R0.1 CN(CC(=O)O)CC(=O)NCO 269956a_100000746989_100000185155 [0,2,0,0,0,0|1,0,1]=4 119 B11R0.91 CCN(CC(=O)O)CC(=O)OC 269956a_100000746405_100000747449 [0,2,0,0,0,0|1,0,1]=4 120 B11R0.110 COC(=O)CC(=O)CC(=O)OC 1458a_100000211351_100000747449 [0,2,0,0,0,0|1,0,1]=4 121 B11R0.110 COC(=O)CN(C)CC(=O)OC 2230a_100000198492_100000747449 [0,2,0,0,0,0|1,0,1]=4 122 B11R0.110 COC(=O)CN(C)CC(=O)OC 2230a_100000750971_200000210301 [0,2,0,0,0,0|1,0,1]=4 123 B11R0.110 COC(=O)CN([13CH3])CC(=O)OC 2230a_100000750971_200025704644 [0,2,0,0,0,0|1,0,1]=4 124 B11R0.110 COC(=O)C[C@@H](C)NC(=O)CO 188690a_100016994721_100000210174 [0,2,0,0,0,0|1,0,1]=4 125 B11R0.110 COC(=O)NC(=O)CC(=O)CO 1458a_100000210174_100000010850 [0,2,0,0,0,0|2,0,0]=4 126 B9R1.7 CNCC1=CC(=O)OC1 34a_100102657272_100000716558 [1,0,0,1,0,0|2,0,0]=4 127 B9R1.7 COCC1=CC(=O)OC1 34a_100138415774_100000716558 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.7 CSCC1=CC(=O)OC1 62a_100000716558_200000210301 [1,0,0,1,0,0|2,0,0]=4 129 B9R1.7 CSCC1=CC(=O)OC1 62a_200000210301_100000716558 [1,0,0,1,0,0|2,0,0]=4 130 B9R1.7 [13CH3]SCC1=CC(=O)OC1 62a_100000716558_200025704644 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.7 [13CH3]SCC1=CC(=O)OC1 62a_200025704644_100000716558 [1,0,0,1,0,0|2,0,0]=4 132 B9R1.13 CC(=O)Cc1ccoc1 1458a_100000684892_200000210301 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.13 CC(=O)Cc1ccon1 1458a_100000070787_100000234950 [1,0,0,1,0,0|2,0,0]=4 134 B9R1.13 [13CH3]C(=O)Cc1ccoc1 1458a_100000684892_200025704644 [1,0,0,1,0,0|1,0,1]=4 135 B9R1.22 Cc1cc(sc1C=O)O 271570a_203496583355_100010221198 [1,0,0,1,0,0|0,1,1]=4 136 B9R1.22 Cc1nc(sc1C=O)O 271570a_203496583355_100010339034 [1,0,0,1,0,0|1,1,0]=4 137 B9R1.22 Cc1oc(nc1C=O)O 271570a_203496583355_200010262729 [1,0,0,1,0,0|2,0,0]=4 138 B9R1.34 Cc1cc(cc(=O)[nH]1)O 271570a_203496583355_100009861981 [1,0,0,1,0,0|2,0,0]=4 139 B9R1.34 Cc1cc(cc(c1)O)O 271570a_203496583355_100011999630 [1,0,0,1,0,0|1,0,1]=4 140 B9R1.69 Cc1cc(=O)[nH]nc1O 271570a_203496583355_100000081757 [0,0,0,1,1,0|2,0,0]=4 141 B9R1.69 Cc1cc(ccc1O)O 271570a_203496583355_100000186361 [0,0,0,1,1,0|2,0,0]=4 142 B9R1.69 Cc1cc(ccc1O)O 271570a_203496583355_100000729255 [0,0,0,1,1,0|2,0,0]=4 143 B9R1.69 Cc1cc(cnc1O)O 271570a_203496583355_100000685391 [0,0,0,1,1,0|2,0,0]=4 144 B9R1.69 Cc1cc(cnc1O)O 271570a_203496583355_100012000486 [0,0,0,1,1,0|2,0,0]=4 145 B9R1.69 Cc1cc(n[nH]c1=O)O 271570a_203496583355_100012187101 [0,0,0,1,1,0|2,0,0]=4 146 B9R1.69 Cc1cc(ncc1O)O 271570a_203496583355_100000692680 [0,0,0,1,1,0|2,0,0]=4 147 B9R1.69 Cc1cc(ncc1O)O 271570a_203496583355_100010114363 [0,0,0,1,1,0|2,0,0]=4 148 B11R1.75 CC(=O)NN=C1COC(=O)C1 4a_100000189765_100000211896 [0,0,0,1,0,1|2,0,0]=4 149 B11R1.645 CC(=O)Cc1oc(=O)oc1C 1458a_100000070787_100000068490 [0,0,0,1,0,1|2,0,0]=4 150 B11R1.39 Cc1cc(no1)CC(=O)CO 1458a_100000210174_100000199038 [0,1,0,1,0,0|2,0,0]=4 151 B11R1.39 O=C(CO)CC1COC(=O)O1 1458a_100000210174_100000073702 [0,1,0,1,0,0|1,0,1]=4 152 B11R1.39 O=C(CO)C[C@H]1COC(=O)N1 1458a_100000210174_100015307671 [0,1,0,1,0,0|1,0,1]=4 153 B11R1.225 COC(=O)c1cc(sc1C)O 271570a_203496583355_100010187159 [0,1,0,1,0,0|2,0,0]=4 154 B11R1.225 COC(=O)c1nc(sc1C)O 271570a_203496583355_100000719214 [0,1,0,1,0,0|2,0,0]=4 155 B11R1.225 COC(=O)c1oc(cc1C)O 271570a_203496583355_100000737583 [0,1,0,1,0,0|0,0,2]=4 156 B11R1.225 COC(=O)c1sc(nc1C)O 271570a_203496583355_100010220626 [0,1,0,1,0,0|1,1,0]=4 157 B11R2.66 O=C1OCc2c1sc(c2)O 271570a_203496583355_100010986393 [0,0,0,2,0,0|0,1,1]=4