0 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.7 C=C(F)CN[C@@H](C)C(=O)O 269956a_100000743915_100000042424 [0,0,0,0,0,0|4,0,0]=4 2 B9R0.7 CC(=O)C(C)NCC(=O)N 2230a_100000711301_100009814033 [0,0,0,0,0,0|4,0,0]=4 3 B9R0.7 CC(=O)C(C)NCC(=O)O 269956a_100016091260_100009814033 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.7 CC(=O)C(C)OCC(=O)N 34a_100000212229_100000187820 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.7 CC(=O)C(C)OCC(=O)[O-] 34a_100000212229_100020667443 [0,0,0,0,0,0|3,0,1]=4 6 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100000747473_100009814033 [0,0,0,0,0,0|4,0,0]=4 7 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100009814033_100000747473 [0,0,0,0,0,0|4,0,0]=4 8 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100009814033_100020667443 [0,0,0,0,0,0|3,0,1]=4 9 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100009814033 [0,0,0,0,0,0|3,0,1]=4 10 B9R0.7 CC(=O)CCN(C)C(=O)C 1458a_100011216537_200000210301 [0,0,0,0,0,0|4,0,0]=4 11 B9R0.7 CC(=O)COC(C)C(=O)N 34a_100000211253_100000702099 [0,0,0,0,0,0|4,0,0]=4 12 B9R0.7 CC(=O)COC(F)C(=O)N 34a_100000211253_100009813875 [0,0,0,0,0,0|4,0,0]=4 13 B9R0.7 CC(=O)COC(F)C(=O)[O-] 34a_100000211253_100020610796 [0,0,0,0,0,0|3,0,1]=4 14 B9R0.7 CC(=O)N(C)CCC(=O)N 11a_100000730477_100015343762 [0,0,0,0,0,0|4,0,0]=4 15 B9R0.7 CC(=O)N(C)CCC(=O)N 240690a_100000730477_100015343762 [0,0,0,0,0,0|4,0,0]=4 16 B9R0.7 CC(=O)N(C)CCC(=O)N 527a_100000730477_100103153847 [0,0,0,0,0,0|4,0,0]=4 17 B9R0.7 CC(=O)N(C)CCC(=O)[13CH3] 1458a_100011216537_200025704644 [0,0,0,0,0,0|4,0,0]=4 18 B9R0.7 CC(=O)SC[C@@H](C)C(=O)C 1458a_200015407212_200000210301 [0,0,0,0,0,0|4,0,0]=4 19 B9R0.7 CC(=O)SC[C@@H](C)C(=O)[13CH3] 1458a_200015407212_200025704644 [0,0,0,0,0,0|4,0,0]=4 20 B9R0.7 CC(NCC(=O)N)C(=O)N 2230a_100000711301_100000702099 [0,0,0,0,0,0|4,0,0]=4 21 B9R0.7 CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218427 [0,0,0,0,0,0|3,0,1]=4 22 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000702099_100000747473 [0,0,0,0,0,0|4,0,0]=4 23 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000747473_100000702099 [0,0,0,0,0,0|4,0,0]=4 24 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100000702099_100020667443 [0,0,0,0,0,0|3,0,1]=4 25 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100020667443_100000702099 [0,0,0,0,0,0|3,0,1]=4 26 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 2230a_100000119354_100000747473 [0,0,0,0,0,0|4,0,0]=4 27 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 34a_100000119354_100000187820 [0,0,0,0,0,0|4,0,0]=4 28 B9R0.7 C[C@@H](NCC(=O)[O-])C(=O)N 34a_100000119354_100020667443 [0,0,0,0,0,0|3,0,1]=4 29 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 34a_100000731257_100000187820 [0,0,0,0,0,0|4,0,0]=4 30 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 7a_100000731257_100000187820 [0,0,0,0,0,0|4,0,0]=4 31 B9R0.7 C[C@@H](OCC(=O)[O-])C(=O)N 34a_100000731257_100020667443 [0,0,0,0,0,0|3,0,1]=4 32 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,0,0,0,0,0|3,0,0]=3 33 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,0,0,0,0,0|2,0,1]=3 34 B9R0.7 C[C@H](NC[C@@H](C)O)C(=O)O 269956a_100000743915_100009817552 [0,0,0,0,0,0|3,0,1]=4 35 B9R0.7 C[C@H](NC[N+](=O)[O-])C(=O)O 269956a_100000743915_100000761209 [0,0,0,0,0,0|3,0,1]=4 36 B9R0.7 C[C@H](OCC(=O)N)C(=O)[O-] 7a_217856618621_100000187820 [0,0,0,0,0,0|3,0,1]=4 37 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100009813875_100020667443 [0,0,0,0,0,0|3,0,1]=4 38 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100020667443_100009813875 [0,0,0,0,0,0|3,0,1]=4 39 B9R0.7 NC(=O)CNC(F)C(=O)N 2230a_100000711301_100009813875 [0,0,0,0,0,0|4,0,0]=4 40 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100000747473_100009813875 [0,0,0,0,0,0|4,0,0]=4 41 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100009813875_100000747473 [0,0,0,0,0,0|4,0,0]=4 42 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100000747473_100020610796 [0,0,0,0,0,0|3,0,1]=4 43 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100020610796_100000747473 [0,0,0,0,0,0|3,0,1]=4 44 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020610796_100020667443 [0,0,0,0,0,0|2,0,2]=4 45 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020667443_100020610796 [0,0,0,0,0,0|2,0,2]=4 46 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [1,0,0,0,0,0|3,0,0]=4 47 B8R0.8 CC(=O)C(C)OCC=O 34a_100000212229_200009817547 [1,0,0,0,0,0|3,0,0]=4 48 B8R0.8 CC(=O)C(C)SCC=O 62a_100009814033_200015260668 [1,0,0,0,0,0|3,0,0]=4 49 B8R0.8 CC(=O)C(C)SCC=O 62a_200015260668_100009814033 [1,0,0,0,0,0|3,0,0]=4 50 B8R0.8 CC(SCC=O)C(=O)N 62a_100000702099_200015260668 [1,0,0,0,0,0|3,0,0]=4 51 B8R0.8 CC(SCC=O)C(=O)N 62a_200015260668_100000702099 [1,0,0,0,0,0|3,0,0]=4 52 B8R0.8 C[C@@H](NCC=O)C(=O)N 2230a_100000119354_200015260668 [1,0,0,0,0,0|3,0,0]=4 53 B8R0.8 C[C@@H](NCC=O)C(=O)N 34a_100000119354_200009817547 [1,0,0,0,0,0|3,0,0]=4 54 B8R0.8 C[C@@H](OCC=O)C(=O)N 34a_100000731257_200009817547 [1,0,0,0,0,0|3,0,0]=4 55 B8R0.8 C[C@@H](OCC=O)C(=O)N 7a_100000731257_200015260668 [1,0,0,0,0,0|3,0,0]=4 56 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [1,0,0,0,0,0|2,0,0]=3 57 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [1,0,0,0,0,0|2,0,1]=4 58 B8R0.8 C[C@H](OCC=O)C(=O)[O-] 7a_217856618621_200015260668 [1,0,0,0,0,0|2,0,1]=4 59 B8R0.8 NC(=O)C(F)SCC=O 62a_100009813875_200015260668 [1,0,0,0,0,0|3,0,0]=4 60 B8R0.8 NC(=O)C(F)SCC=O 62a_200015260668_100009813875 [1,0,0,0,0,0|3,0,0]=4 61 B8R0.8 O=CCSC(F)C(=O)[O-] 62a_100020610796_200015260668 [1,0,0,0,0,0|2,0,1]=4 62 B8R0.8 O=CCSC(F)C(=O)[O-] 62a_200015260668_100020610796 [1,0,0,0,0,0|2,0,1]=4 63 B8R0.9 C=CC(C)NCC(=O)O 269956a_100016091260_100011215867 [1,0,0,0,0,0|3,0,0]=4 64 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [1,0,0,0,0,0|2,0,1]=4 65 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [1,0,0,0,0,0|3,0,0]=4 66 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [1,0,0,0,0,0|3,0,0]=4 67 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [1,0,0,0,0,0|2,0,0]=3 68 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [1,0,0,0,0,0|2,0,0]=3 69 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [1,0,0,0,0,0|2,0,1]=4 70 B8R0.28 CC(=O)CCC[N+](=O)[O-] 1458a_100016109205_200000210301 [1,0,0,0,0,0|2,0,1]=4 71 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [1,0,0,0,0,0|3,0,0]=4 72 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [1,0,0,0,0,0|3,0,0]=4 73 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [1,0,0,0,0,0|3,0,0]=4 74 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [1,0,0,0,0,0|3,0,0]=4 75 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [1,0,0,0,0,0|3,0,0]=4 76 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [1,0,0,0,0,0|3,0,0]=4 77 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [1,0,0,0,0,0|3,0,0]=4 78 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [1,0,0,0,0,0|3,0,0]=4 79 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [1,0,0,0,0,0|3,0,0]=4 80 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [1,0,0,0,0,0|2,0,1]=4 81 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [1,0,0,0,0,0|3,0,0]=4 82 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [1,0,0,0,0,0|3,0,0]=4 83 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [1,0,0,0,0,0|3,0,0]=4 84 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [1,0,0,0,0,0|3,0,0]=4 85 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [1,0,0,0,0,0|3,0,0]=4 86 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [1,0,0,0,0,0|2,0,1]=4 87 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [1,0,0,0,0,0|3,0,0]=4 88 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [1,0,0,0,0,0|3,0,0]=4 89 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [1,0,0,0,0,0|2,0,1]=4 90 B8R0.28 NC(=O)CNCC(=O)N 2230a_100000711301_100000747473 [1,0,0,0,0,0|3,0,0]=4 91 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [1,0,0,0,0,0|2,0,0]=3 92 B8R0.28 NC(=O)CSCC(=O)N 62a_100000747473_100000747473 [1,0,0,0,0,0|3,0,0]=4 93 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100000747473_100020667443 [1,0,0,0,0,0|2,0,1]=4 94 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100020667443_100000747473 [1,0,0,0,0,0|2,0,1]=4 95 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [1,0,0,0,0,0|2,0,1]=4 96 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [1,0,0,0,0,0|1,0,1]=3 97 B8R0.28 O=C([O-])CSCC(=O)[O-] 62a_100020667443_100020667443 [1,0,0,0,0,0|1,0,2]=4 98 B8R0.28 [13CH3]C(=O)CCC[N+](=O)[O-] 1458a_100016109205_200025704644 [1,0,0,0,0,0|2,0,1]=4 99 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [1,0,0,0,0,0|3,0,0]=4 100 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [1,0,0,0,0,0|3,0,0]=4 101 B10R0.13 CC(=O)C(C)N(C)CC(=O)O 269956a_100000746989_100009814033 [0,1,0,0,0,0|3,0,0]=4 102 B10R0.13 CC(C(=O)O)N(C)CC(=O)N 269956a_100000749554_100000187820 [0,1,0,0,0,0|3,0,0]=4 103 B10R0.13 CC(C(=O)O)N(C)CC(=O)[O-] 269956a_100000749554_100020667443 [0,1,0,0,0,0|2,0,1]=4 104 B10R0.43 CC(=O)C(C)(C)NCC(=O)O 269956a_100016091260_100000075568 [0,1,0,0,0,0|3,0,0]=4 105 B10R0.57 CCC(=O)C(C)NCC(=O)O 269956a_100016091260_100000742827 [0,1,0,0,0,0|3,0,0]=4 106 B10R0.57 CN(CCC(=O)N)C(=O)CO 240690a_100000730477_100000210174 [0,1,0,0,0,0|3,0,0]=4 107 B10R0.57 CN(CCC(=O)N)C(=O)CO 527a_100000730477_100000210174 [0,1,0,0,0,0|3,0,0]=4 108 B10R0.57 CNC(=O)C(C)NCC(=O)O 269956a_100016091260_100000209862 [0,1,0,0,0,0|3,0,0]=4 109 B10R0.57 COC(=O)C(C)CCC(=O)C 1458a_100000070787_100000034942 [0,1,0,0,0,0|2,0,0]=3 110 B10R0.57 COC(=O)C(C)NCC(=O)N 2230a_100000711301_100000211248 [0,1,0,0,0,0|3,0,0]=4 111 B10R0.57 COC(=O)C(C)OCC(=O)C 34a_100000211253_100000211248 [0,1,0,0,0,0|3,0,0]=4 112 B10R0.57 COC(=O)C(C)OCC(=O)N 34a_100011215400_100000187820 [0,1,0,0,0,0|3,0,0]=4 113 B10R0.57 COC(=O)C(C)OCC(=O)[O-] 34a_100011215400_100020667443 [0,1,0,0,0,0|2,0,1]=4 114 B10R0.57 COC(=O)C(C)SCC(=O)N 62a_100000211248_100000747473 [0,1,0,0,0,0|3,0,0]=4 115 B10R0.57 COC(=O)C(C)SCC(=O)N 62a_100000747473_100000211248 [0,1,0,0,0,0|3,0,0]=4 116 B10R0.57 COC(=O)C(C)SCC(=O)[O-] 62a_100000211248_100020667443 [0,1,0,0,0,0|2,0,1]=4 117 B10R0.57 COC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100000211248 [0,1,0,0,0,0|2,0,1]=4 118 B10R0.57 COC(=O)C(O)CNC(=O)C 188690a_100000695228_100015343762 [0,1,0,0,0,0|3,0,0]=4 119 B10R0.82 CCC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747405 [0,1,0,0,0,0|3,0,0]=4 120 B10R0.82 CNC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000183359 [0,1,0,0,0,0|3,0,0]=4 121 B10R0.82 COC(=O)CCN(C)C(=O)C 11a_100025711912_100015343762 [0,1,0,0,0,0|3,0,0]=4 122 B10R0.82 COC(=O)CCN(C)C(=O)C 1626a_100025711912_100015343762 [0,1,0,0,0,0|3,0,0]=4 123 B10R0.82 COC(=O)CCN(C)C(=O)C 240690a_100025711912_100015343762 [0,1,0,0,0,0|3,0,0]=4 124 B10R0.82 COC(=O)CCN(C)C(=O)C 527a_100025711912_100103153847 [0,1,0,0,0,0|3,0,0]=4 125 B10R0.82 COC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747449 [0,1,0,0,0,0|2,0,0]=3 126 B10R0.82 COC(=O)CN[C@H](C)C(=O)N 2230a_100000119354_100000747449 [0,1,0,0,0,0|3,0,0]=4 127 B10R0.82 COC(=O)CN[C@H](C)C(=O)N 34a_100000119354_100000747449 [0,1,0,0,0,0|3,0,0]=4 128 B10R0.82 COC(=O)COC(C)C(=O)C 34a_100000212229_100000747449 [0,1,0,0,0,0|3,0,0]=4 129 B10R0.82 COC(=O)CO[C@@H](C)C(=O)[O-] 7a_217856618621_100000747449 [0,1,0,0,0,0|2,0,1]=4 130 B10R0.82 COC(=O)CO[C@H](C)C(=O)N 34a_100000731257_100000747449 [0,1,0,0,0,0|3,0,0]=4 131 B10R0.82 COC(=O)CO[C@H](C)C(=O)N 7a_100000731257_100000747449 [0,1,0,0,0,0|3,0,0]=4 132 B10R0.82 COC(=O)CSC(C)C(=O)C 62a_100000747449_100009814033 [0,1,0,0,0,0|3,0,0]=4 133 B10R0.82 COC(=O)CSC(C)C(=O)C 62a_100009814033_100000747449 [0,1,0,0,0,0|3,0,0]=4 134 B10R0.82 COC(=O)CSC(C)C(=O)N 62a_100000702099_100000747449 [0,1,0,0,0,0|3,0,0]=4 135 B10R0.82 COC(=O)CSC(C)C(=O)N 62a_100000747449_100000702099 [0,1,0,0,0,0|3,0,0]=4 136 B10R0.82 COC(=O)CSC(F)C(=O)N 62a_100000747449_100009813875 [0,1,0,0,0,0|3,0,0]=4 137 B10R0.82 COC(=O)CSC(F)C(=O)N 62a_100009813875_100000747449 [0,1,0,0,0,0|3,0,0]=4 138 B10R0.82 COC(=O)CSC(F)C(=O)[O-] 62a_100000747449_100020610796 [0,1,0,0,0,0|2,0,1]=4 139 B10R0.82 COC(=O)CSC(F)C(=O)[O-] 62a_100020610796_100000747449 [0,1,0,0,0,0|2,0,1]=4 140 B10R0.84 C=C[C@H](NCC(=O)N)C(=O)O 269956a_100016992060_100000187820 [0,1,0,0,0,0|3,0,0]=4 141 B10R0.84 C=C[C@H](NCC(=O)[O-])C(=O)O 269956a_100016992060_100020667443 [0,1,0,0,0,0|2,0,1]=4 142 B10R0.84 CC(=CCC(N[13CH3])C(=O)O)C 269956a_100102631519_200025704644 [0,1,0,0,0,0|2,0,1]=4 143 B10R0.84 CCC(NCC(=O)O)C(=O)N 269956a_100016091260_200011216081 [0,1,0,0,0,0|3,0,0]=4 144 B10R0.84 CC[C@@H](NCC(=O)N)C(=O)O 269956a_100000747097_100000187820 [0,1,0,0,0,0|3,0,0]=4 145 B10R0.84 CC[C@@H](NCC(=O)[O-])C(=O)O 269956a_100000747097_100020667443 [0,1,0,0,0,0|2,0,1]=4 146 B10R0.84 CNC(CC=C(C)C)C(=O)O 269956a_100102631519_200000210301 [0,1,0,0,0,0|2,0,1]=4 147 B10R0.84 CNC(CC[S+](C)C)C(=O)O 269956a_100000210779_200000210301 [0,1,0,0,0,0|3,0,0]=4 148 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200000210301 [0,1,0,0,0,0|2,0,0]=3 149 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200000210301 [0,1,0,0,0,0|2,0,0]=3 150 B10R0.84 CN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_200000210301 [0,1,0,0,0,0|2,0,0]=3 151 B10R0.84 CS(=O)CC[C@H](N[13CH3])C(=O)O 269956a_100015235763_200025704644 [0,1,0,0,0,0|2,0,0]=3 152 B10R0.84 C[S+](C)CCC(N[13CH3])C(=O)O 269956a_100000210779_200025704644 [0,1,0,0,0,0|3,0,0]=4 153 B10R0.84 NC(=O)CNC(CO)C(=O)O 269956a_100000187304_100000187820 [0,1,0,0,0,0|3,0,0]=4 154 B10R0.84 O=C([O-])CNC(CO)C(=O)O 269956a_100000187304_100020667443 [0,1,0,0,0,0|2,0,1]=4 155 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200025704644 [0,1,0,0,0,0|2,0,0]=3 156 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200025704644 [0,1,0,0,0,0|2,0,0]=3 157 B10R0.93 CC(=O)C(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009814033 [0,1,0,0,0,0|3,0,0]=4 158 B10R1.13 CC(=O)C1CCC(=O)NC1 1458a_100000740907_200000210301 [0,0,0,1,0,0|3,0,0]=4 159 B10R1.13 [13CH3]C(=O)C1CCC(=O)NC1 1458a_100000740907_200025704644 [0,0,0,1,0,0|3,0,0]=4 160 B10R1.117 CC(=O)CCC1CCC1=O 1458a_100000070787_200016118888 [0,0,0,1,0,0|3,0,0]=4 161 B10R1.117 O=C(O)CNC1CCC1=O 269956a_100016091260_100009892977 [0,0,0,1,0,0|3,0,0]=4 162 B10R0.96 CC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000053229 [0,0,0,0,0,1|3,0,0]=4 163 B10R0.96 CC(=O)OC(C)NCC(=O)O 269956a_100016091260_100009818208 [0,0,0,0,0,1|3,0,0]=4 164 B10R0.96 CN(CCC(=O)N)CC(=O)O 269956a_100000746989_100000744528 [0,0,0,0,0,1|3,0,0]=4 165 B10R0.98 C=C(C)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000730704 [0,0,0,0,0,1|3,0,0]=4 166 B10R0.98 C=C(C)CNCC(C)C(=O)O 269956a_100000749485_100000748629 [0,0,0,0,0,1|3,0,0]=4 167 B10R0.98 C=C(C)CNCC(F)C(=O)O 269956a_100000084737_100000748629 [0,0,0,0,0,1|3,0,0]=4 168 B10R0.98 C=C(C)COC[C@H](N)C(=O)N 34a_100000729942_100000748629 [0,0,0,0,0,1|3,0,0]=4 169 B10R0.98 C=C(F)CNCC(C)C(=O)O 269956a_100000749485_100000042424 [0,0,0,0,0,1|3,0,0]=4 170 B10R0.98 C=C(F)CNCC(F)C(=O)O 269956a_100000084737_100000042424 [0,0,0,0,0,1|3,0,0]=4 171 B10R0.98 C=C(F)COC[C@H](N)C(=O)N 34a_100000729942_100009893438 [0,0,0,0,0,1|3,0,0]=4 172 B10R0.98 CC(=O)C(=O)CNCC(=O)O 269956a_100016091260_100011261029 [0,0,0,0,0,1|2,0,1]=4 173 B10R0.98 CC(=O)C(C)COCC(=O)N 34a_100000032740_100000187820 [0,0,0,0,0,1|3,0,0]=4 174 B10R0.98 CC(=O)C(C)COCC(=O)N 7a_100000032740_100000187820 [0,0,0,0,0,1|3,0,0]=4 175 B10R0.98 CC(=O)C(C)COCC(=O)[O-] 34a_100000032740_100020667443 [0,0,0,0,0,1|2,0,1]=4 176 B10R0.98 CC(=O)C(C)NOCC(=O)O 269956a_100000106656_100009814033 [0,0,0,0,0,1|3,0,0]=4 177 B10R0.98 CC(=O)C(C)OCCC(=O)N 34a_100000212229_100000731001 [0,0,0,0,0,1|3,0,0]=4 178 B10R0.98 CC(=O)C(C)OCCC(=O)N 7a_100000757172_100000179758 [0,0,0,0,0,1|3,0,0]=4 179 B10R0.98 CC(=O)C(C)SCCC(=O)N 62a_100000744528_100009814033 [0,0,0,0,0,1|3,0,0]=4 180 B10R0.98 CC(=O)C(C)SCCC(=O)N 62a_100009814033_100000744528 [0,0,0,0,0,1|3,0,0]=4 181 B10R0.98 CC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000053229 [0,0,0,0,0,1|2,0,0]=3 182 B10R0.98 CC(=O)CCOC(C)C(=O)C 7a_100000759926_100000179758 [0,0,0,0,0,1|3,0,0]=4 183 B10R0.98 CC(=O)CCOC(C)C(=O)N 34a_100000759926_100000702099 [0,0,0,0,0,1|3,0,0]=4 184 B10R0.98 CC(=O)CCOC(C)C(=O)N 7a_100000759926_100000702099 [0,0,0,0,0,1|3,0,0]=4 185 B10R0.98 CC(=O)CCOC(F)C(=O)N 34a_100000759926_100009813875 [0,0,0,0,0,1|3,0,0]=4 186 B10R0.98 CC(=O)CCOC(F)C(=O)N 7a_100000759926_100009813875 [0,0,0,0,0,1|3,0,0]=4 187 B10R0.98 CC(=O)CCOC(F)C(=O)[O-] 34a_100000759926_100020610796 [0,0,0,0,0,1|2,0,1]=4 188 B10R0.98 CC(=O)CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000053229 [0,0,0,0,0,1|2,0,1]=4 189 B10R0.98 CC(=O)CCO[C@H](C)C(=O)N 7a_100000731257_100000053229 [0,0,0,0,0,1|3,0,0]=4 190 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100000053229_100009814033 [0,0,0,0,0,1|3,0,0]=4 191 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100009814033_100000053229 [0,0,0,0,0,1|3,0,0]=4 192 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000053229_100000702099 [0,0,0,0,0,1|3,0,0]=4 193 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000702099_100000053229 [0,0,0,0,0,1|3,0,0]=4 194 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100000053229_100009813875 [0,0,0,0,0,1|3,0,0]=4 195 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100009813875_100000053229 [0,0,0,0,0,1|3,0,0]=4 196 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100000053229_100020610796 [0,0,0,0,0,1|2,0,1]=4 197 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000053229 [0,0,0,0,0,1|2,0,1]=4 198 B10R0.98 CC(=O)OCN[C@@H](C)C(=O)O 269956a_100000743915_100000076356 [0,0,0,0,0,1|3,0,0]=4 199 B10R0.98 CC(CNCC(=O)N)C(=O)O 269956a_100000749485_100000187820 [0,0,0,0,0,1|2,0,0]=3 200 B10R0.98 CC(CNCC(=O)[O-])C(=O)O 269956a_100000749485_100020667443 [0,0,0,0,0,1|1,0,1]=3 201 B10R0.98 CC(CNC[C@@H](C)O)C(=O)O 269956a_100000749485_100009817552 [0,0,0,0,0,1|2,0,1]=4 202 B10R0.98 CC(CNC[N+](=O)[O-])C(=O)O 269956a_100000749485_100000761209 [0,0,0,0,0,1|2,0,1]=4 203 B10R0.98 CC(O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100012276601 [0,0,0,0,0,1|2,0,1]=4 204 B10R0.98 CC(O)CNCC(C)C(=O)O 269956a_100000749485_100011218427 [0,0,0,0,0,1|2,0,1]=4 205 B10R0.98 CC(O)CNCC(F)C(=O)O 269956a_100000084737_100011218427 [0,0,0,0,0,1|2,0,1]=4 206 B10R0.98 CC(O)COC[C@H](N)C(=O)N 34a_100000729942_100011218427 [0,0,0,0,0,1|2,0,1]=4 207 B10R0.98 CC(OCCC(=O)N)C(=O)N 34a_100000757172_100000702099 [0,0,0,0,0,1|3,0,0]=4 208 B10R0.98 CC(OCCC(=O)N)C(=O)N 7a_100000757172_100000702099 [0,0,0,0,0,1|3,0,0]=4 209 B10R0.98 CC(SCCC(=O)N)C(=O)N 62a_100000702099_100000744528 [0,0,0,0,0,1|3,0,0]=4 210 B10R0.98 CC(SCCC(=O)N)C(=O)N 62a_100000744528_100000702099 [0,0,0,0,0,1|3,0,0]=4 211 B10R0.98 C[C@@H](NCCC(=O)N)C(=O)N 2230a_100000119354_100000744528 [0,0,0,0,0,1|3,0,0]=4 212 B10R0.98 C[C@@H](NCCC(=O)N)C(=O)N 34a_100000119354_100000731001 [0,0,0,0,0,1|3,0,0]=4 213 B10R0.98 C[C@@H](O)CNCC(F)C(=O)O 269956a_100000084737_100009817552 [0,0,0,0,0,1|2,0,1]=4 214 B10R0.98 C[C@@H](O)COC[C@H](N)C(=O)N 34a_100000729942_100009817552 [0,0,0,0,0,1|2,0,1]=4 215 B10R0.98 C[C@@H](OCCC(=O)N)C(=O)N 34a_100000731257_100000731001 [0,0,0,0,0,1|3,0,0]=4 216 B10R0.98 C[C@@H](OCCC(=O)N)C(=O)N 7a_100000731257_100000744528 [0,0,0,0,0,1|3,0,0]=4 217 B10R0.98 C[C@H](NCCC(=O)N)C(=O)O 269956a_100000743915_100000744528 [0,0,0,0,0,1|2,0,0]=3 218 B10R0.98 C[C@H](OCCC(=O)N)C(=O)[O-] 7a_217856618621_100000744528 [0,0,0,0,0,1|2,0,1]=4 219 B10R0.98 NC(=O)CCOC(F)C(=O)N 34a_100000757172_100009813875 [0,0,0,0,0,1|3,0,0]=4 220 B10R0.98 NC(=O)CCOC(F)C(=O)N 7a_100000757172_100009813875 [0,0,0,0,0,1|3,0,0]=4 221 B10R0.98 NC(=O)CCOC(F)C(=O)[O-] 34a_100000757172_100020610796 [0,0,0,0,0,1|2,0,1]=4 222 B10R0.98 NC(=O)CCSC(F)C(=O)N 62a_100000744528_100009813875 [0,0,0,0,0,1|3,0,0]=4 223 B10R0.98 NC(=O)CCSC(F)C(=O)N 62a_100009813875_100000744528 [0,0,0,0,0,1|3,0,0]=4 224 B10R0.98 NC(=O)CCSC(F)C(=O)[O-] 62a_100000744528_100020610796 [0,0,0,0,0,1|2,0,1]=4 225 B10R0.98 NC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000744528 [0,0,0,0,0,1|2,0,1]=4 226 B10R0.98 NC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000187820 [0,0,0,0,0,1|2,0,0]=3 227 B10R0.98 NC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000187820 [0,0,0,0,0,1|2,0,0]=3 228 B10R0.98 NC(=O)[C@@H](N)COCC(=O)[O-] 34a_100000729942_100020667443 [0,0,0,0,0,1|1,0,1]=3 229 B10R0.98 NC(=O)[C@@H](N)COC[N+](=O)[O-] 34a_100000729942_100000761209 [0,0,0,0,0,1|2,0,1]=4 230 B10R0.98 O=C(O)C(F)CNC[N+](=O)[O-] 269956a_100000084737_100000761209 [0,0,0,0,0,1|2,0,1]=4 231 B10R0.98 O=C([O-])CNCC(F)C(=O)O 269956a_100000084737_100020667443 [0,0,0,0,0,1|1,0,1]=3 232 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [2,0,0,0,0,0|2,0,0]=4 233 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [2,0,0,0,0,0|2,0,0]=4 234 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [2,0,0,0,0,0|2,0,0]=4 235 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [2,0,0,0,0,0|2,0,0]=4 236 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [2,0,0,0,0,0|1,0,1]=4 237 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [2,0,0,0,0,0|1,0,1]=4 238 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [2,0,0,0,0,0|2,0,0]=4 239 B7R0.4 NC(=O)CNCC=O 2230a_100000711301_200015260668 [2,0,0,0,0,0|2,0,0]=4 240 B7R0.4 NC(=O)CSCC=O 62a_100000747473_200015260668 [2,0,0,0,0,0|2,0,0]=4 241 B7R0.4 NC(=O)CSCC=O 62a_200015260668_100000747473 [2,0,0,0,0,0|2,0,0]=4 242 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [2,0,0,0,0,0|1,0,1]=4 243 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [2,0,0,0,0,0|1,0,0]=3 244 B7R0.4 O=CCSCC(=O)[O-] 62a_100020667443_200015260668 [2,0,0,0,0,0|1,0,1]=4 245 B7R0.4 O=CCSCC(=O)[O-] 62a_200015260668_100020667443 [2,0,0,0,0,0|1,0,1]=4 246 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [2,0,0,0,0,0|1,0,1]=4 247 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [2,0,0,0,0,0|2,0,0]=4 248 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [2,0,0,0,0,0|1,0,1]=4 249 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [2,0,0,0,0,0|2,0,0]=4 250 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [2,0,0,0,0,0|1,0,1]=4 251 B9R0.6 CC(C(=O)O)N(C)CC=O 269956a_100000749554_200015260668 [1,1,0,0,0,0|2,0,0]=4 252 B9R0.8 COC(=O)C(C)OCC=O 34a_100011215400_200009817547 [1,1,0,0,0,0|2,0,0]=4 253 B9R0.8 COC(=O)C(C)SCC=O 62a_100000211248_200015260668 [1,1,0,0,0,0|2,0,0]=4 254 B9R0.8 COC(=O)C(C)SCC=O 62a_200015260668_100000211248 [1,1,0,0,0,0|2,0,0]=4 255 B9R0.13 C=C[C@H](NCC=O)C(=O)O 269956a_100016992060_200015260668 [1,1,0,0,0,0|2,0,0]=4 256 B9R0.13 CC[C@@H](NCC=O)C(=O)O 269956a_100000747097_200015260668 [1,1,0,0,0,0|2,0,0]=4 257 B9R0.13 CN[C@@H](CCSC)C(=O)O 269956a_100000743919_200000210301 [1,1,0,0,0,0|2,0,0]=4 258 B9R0.13 CN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_200000210301 [1,1,0,0,0,0|2,0,0]=4 259 B9R0.13 CSCC[C@H](N[13CH3])C(=O)O 269956a_100000743919_200025704644 [1,1,0,0,0,0|2,0,0]=4 260 B9R0.13 C[Se]CC[C@H](N[13CH3])C(=O)O 269956a_100020619752_200025704644 [1,1,0,0,0,0|2,0,0]=4 261 B9R0.13 O=CCNC(CO)C(=O)O 269956a_100000187304_200015260668 [1,1,0,0,0,0|2,0,0]=4 262 B9R0.47 C=CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000754431 [1,1,0,0,0,0|2,0,0]=4 263 B9R0.47 C=CCNCC(C)C(=O)O 269956a_100000749485_100000210623 [1,1,0,0,0,0|2,0,0]=4 264 B9R0.47 C=CCNCC(F)C(=O)O 269956a_100000084737_100000210623 [1,1,0,0,0,0|2,0,0]=4 265 B9R0.47 C=CCOC[C@H](N)C(=O)N 34a_100000729942_100015514636 [1,1,0,0,0,0|2,0,0]=4 266 B9R0.47 CC(=O)C(C)COCC=O 34a_100000032740_200009817547 [1,1,0,0,0,0|2,0,0]=4 267 B9R0.47 CC(=O)C(C)COCC=O 7a_100000032740_200015260668 [1,1,0,0,0,0|2,0,0]=4 268 B9R0.47 CC(CNCC=O)C(=O)O 269956a_100000749485_200015260668 [1,1,0,0,0,0|1,0,0]=3 269 B9R0.47 CC(CNCCO)C(=O)O 269956a_100000749485_100000211926 [1,1,0,0,0,0|1,0,1]=4 270 B9R0.47 C[C@H](NCCCO)C(=O)O 269956a_100000743915_100011215043 [1,1,0,0,0,0|1,0,1]=4 271 B9R0.47 NC(=O)[C@@H](N)COCC=O 34a_100000729942_200009817547 [1,1,0,0,0,0|1,0,0]=3 272 B9R0.47 NC(=O)[C@@H](N)COCCO 34a_100000729942_100000211926 [1,1,0,0,0,0|1,0,1]=4 273 B9R0.47 O=C(O)C(F)CNCCO 269956a_100000084737_100000211926 [1,1,0,0,0,0|1,0,1]=4 274 B9R0.47 O=CCNCC(F)C(=O)O 269956a_100000084737_200015260668 [1,1,0,0,0,0|1,0,0]=3 275 B9R0.43 O=CC(C=O)NCC(=O)O 269956a_100016091260_100011218033 [1,1,0,0,0,0|2,0,0]=4 276 B9R0.1 C#CC(=O)CCCC(=O)C 1458a_100000211873_100011215641 [1,1,0,0,0,0|2,0,0]=4 277 B9R0.1 C#CC(=O)CCCC(=O)N 1458a_100000211873_100102525003 [1,1,0,0,0,0|2,0,0]=4 278 B9R0.1 C=CC(=O)CCCC(=O)C 1458a_100000185746_100011215641 [1,1,0,0,0,0|2,0,0]=4 279 B9R0.1 C=CC(=O)CCCC(=O)N 1458a_100000185746_100102525003 [1,1,0,0,0,0|2,0,0]=4 280 B9R0.1 CC(=O)CCCC(=O)CO 1458a_100000210174_100011215641 [1,1,0,0,0,0|1,0,0]=3 281 B9R0.1 CC(=O)NCCC(=O)CO 1458a_100000210174_100000189650 [1,1,0,0,0,0|2,0,0]=4 282 B9R0.1 CC(=O)OCCC(=O)CO 1458a_100000210174_100009814007 [1,1,0,0,0,0|2,0,0]=4 283 B9R0.1 CC(O)CCCC(=O)CO 1458a_100000210174_200000718107 [1,1,0,0,0,0|1,0,1]=4 284 B9R0.1 CCC(=O)CCCC(=O)C 1458a_100000210414_100011215641 [1,1,0,0,0,0|2,0,0]=4 285 B9R0.1 CCC(=O)CCCC(=O)N 1458a_100000210414_100102525003 [1,1,0,0,0,0|2,0,0]=4 286 B9R0.1 CCC(=O)CNCC(=O)O 269956a_100016091260_100000747405 [1,1,0,0,0,0|2,0,0]=4 287 B9R0.1 CNC(=O)CCCC(=O)C 1458a_100000070787_100000741757 [1,1,0,0,0,0|2,0,0]=4 288 B9R0.1 CNC(=O)CNCC(=O)O 269956a_100016091260_100000183359 [1,1,0,0,0,0|2,0,0]=4 289 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000070787_100011218270 [1,1,0,0,0,0|1,0,0]=3 290 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000239890_200000210301 [1,1,0,0,0,0|1,0,0]=3 291 B9R0.1 COC(=O)CCCC(=O)[13CH3] 1458a_100000239890_200025704644 [1,1,0,0,0,0|1,0,0]=3 292 B9R0.1 COC(=O)CCNC(=O)C 188690a_100000683876_100015343762 [1,1,0,0,0,0|2,0,0]=4 293 B9R0.1 COC(=O)CNCC(=O)N 2230a_100000711301_100000747449 [1,1,0,0,0,0|2,0,0]=4 294 B9R0.1 COC(=O)CNCC(=O)O 269956a_100016091260_100000747449 [1,1,0,0,0,0|1,0,0]=3 295 B9R0.1 COC(=O)COCC(=O)C 34a_100000211253_100000747449 [1,1,0,0,0,0|2,0,0]=4 296 B9R0.1 COC(=O)CSCC(=O)C 1458a_100000191316_200000210301 [1,1,0,0,0,0|2,0,0]=4 297 B9R0.1 COC(=O)CSCC(=O)N 62a_100000747449_100000747473 [1,1,0,0,0,0|2,0,0]=4 298 B9R0.1 COC(=O)CSCC(=O)N 62a_100000747473_100000747449 [1,1,0,0,0,0|2,0,0]=4 299 B9R0.1 COC(=O)CSCC(=O)[13CH3] 1458a_100000191316_200025704644 [1,1,0,0,0,0|2,0,0]=4 300 B9R0.1 COC(=O)CSCC(=O)[O-] 62a_100000747449_100020667443 [1,1,0,0,0,0|1,0,1]=4 301 B9R0.1 COC(=O)CSCC(=O)[O-] 62a_100020667443_100000747449 [1,1,0,0,0,0|1,0,1]=4 302 B9R0.1 NC(=O)CCCC(=O)CO 1458a_100000210174_100102525003 [1,1,0,0,0,0|1,0,0]=3 303 B9R0.1 NC(=O)CCNC(=O)CO 240690a_100000740010_100000210174 [1,1,0,0,0,0|2,0,0]=4 304 B9R0.1 NC(=O)CCNC(=O)CO 527a_100000740010_100000210174 [1,1,0,0,0,0|2,0,0]=4 305 B9R0.1 NC(=O)NCCC(=O)CO 1458a_100000210174_200000034859 [1,1,0,0,0,0|2,0,0]=4 306 B9R0.1 NC(=O)OCCC(=O)CO 1458a_100000210174_200011214921 [1,1,0,0,0,0|2,0,0]=4 307 B9R0.53 CN(CC(=O)N)CC(=O)O 269956a_100000746989_100000187820 [1,1,0,0,0,0|2,0,0]=4 308 B9R0.53 CN(CC(=O)[O-])CC(=O)O 269956a_100000746989_100020667443 [1,1,0,0,0,0|1,0,1]=4 309 B9R0.39 CN[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200000210301 [0,1,0,0,1,0|2,0,0]=4 310 B9R0.39 CN[C@@H](CS(=O)C)C(=O)O 269956a_100009817418_200000210301 [0,1,0,0,1,0|2,0,0]=4 311 B9R0.39 CS(=O)C[C@H](N[13CH3])C(=O)O 269956a_100009817418_200025704644 [0,1,0,0,1,0|2,0,0]=4 312 B9R0.39 [13CH3]N[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200025704644 [0,1,0,0,1,0|2,0,0]=4 313 B11R0.93 COC(=O)CC(C)NCC(=O)O 269956a_100016091260_100009817358 [0,1,0,0,0,1|2,0,0]=4 314 B11R0.107 COC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000204255 [0,1,0,0,0,1|2,0,0]=4 315 B11R0.109 CCC(=O)CNCC(C)C(=O)O 269956a_100000749485_100000747405 [0,1,0,0,0,1|2,0,0]=4 316 B11R0.109 CCC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000747405 [0,1,0,0,0,1|2,0,0]=4 317 B11R0.109 CNC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000737683 [0,1,0,0,0,1|2,0,0]=4 318 B11R0.109 CNC(=O)CNCC(C)C(=O)O 269956a_100000749485_100000183359 [0,1,0,0,0,1|2,0,0]=4 319 B11R0.109 CNC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000183359 [0,1,0,0,0,1|2,0,0]=4 320 B11R0.109 CNC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000183359 [0,1,0,0,0,1|2,0,0]=4 321 B11R0.109 COC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000204255 [0,1,0,0,0,1|1,0,0]=3 322 B11R0.109 COC(=O)CCN[C@H](C)C(=O)N 2230a_100000119354_100000204255 [0,1,0,0,0,1|2,0,0]=4 323 B11R0.109 COC(=O)CCN[C@H](C)C(=O)N 34a_100000119354_100000742370 [0,1,0,0,0,1|2,0,0]=4 324 B11R0.109 COC(=O)CCOC(C)C(=O)C 34a_100000212229_100000742370 [0,1,0,0,0,1|2,0,0]=4 325 B11R0.109 COC(=O)CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000204255 [0,1,0,0,0,1|1,0,1]=4 326 B11R0.109 COC(=O)CCO[C@H](C)C(=O)N 34a_100000731257_100000742370 [0,1,0,0,0,1|2,0,0]=4 327 B11R0.109 COC(=O)CCO[C@H](C)C(=O)N 7a_100000731257_100000204255 [0,1,0,0,0,1|2,0,0]=4 328 B11R0.109 COC(=O)CCSC(C)C(=O)C 62a_100000204255_100009814033 [0,1,0,0,0,1|2,0,0]=4 329 B11R0.109 COC(=O)CCSC(C)C(=O)C 62a_100009814033_100000204255 [0,1,0,0,0,1|2,0,0]=4 330 B11R0.109 COC(=O)CCSC(C)C(=O)N 62a_100000204255_100000702099 [0,1,0,0,0,1|2,0,0]=4 331 B11R0.109 COC(=O)CCSC(C)C(=O)N 62a_100000702099_100000204255 [0,1,0,0,0,1|2,0,0]=4 332 B11R0.109 COC(=O)CCSC(F)C(=O)N 62a_100000204255_100009813875 [0,1,0,0,0,1|2,0,0]=4 333 B11R0.109 COC(=O)CCSC(F)C(=O)N 62a_100009813875_100000204255 [0,1,0,0,0,1|2,0,0]=4 334 B11R0.109 COC(=O)CCSC(F)C(=O)[O-] 62a_100000204255_100020610796 [0,1,0,0,0,1|1,0,1]=4 335 B11R0.109 COC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000204255 [0,1,0,0,0,1|1,0,1]=4 336 B11R0.109 COC(=O)CNCC(C)C(=O)O 269956a_100000749485_100000747449 [0,1,0,0,0,1|1,0,0]=3 337 B11R0.109 COC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000747449 [0,1,0,0,0,1|1,0,0]=3 338 B11R0.109 COC(=O)COCC(C)C(=O)C 34a_100000032740_100000747449 [0,1,0,0,0,1|2,0,0]=4 339 B11R0.109 COC(=O)COCC(C)C(=O)C 7a_100000032740_100000747449 [0,1,0,0,0,1|2,0,0]=4 340 B11R0.109 COC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000747449 [0,1,0,0,0,1|1,0,0]=3 341 B11R0.145 C=C(C)COC[C@@H](N)C(=O)OC 34a_100000003586_100000748629 [0,1,0,0,0,1|2,0,0]=4 342 B11R0.145 C=C(F)COC[C@@H](N)C(=O)OC 34a_100000003586_100009893438 [0,1,0,0,0,1|2,0,0]=4 343 B11R0.145 COC(=O)C(C)COCC(=O)C 34a_100000211253_100000698445 [0,1,0,0,0,1|2,0,0]=4 344 B11R0.145 COC(=O)C(C)COCC(=O)N 34a_100000749362_100000187820 [0,1,0,0,0,1|2,0,0]=4 345 B11R0.145 COC(=O)C(C)COCC(=O)N 7a_100000749362_100000187820 [0,1,0,0,0,1|2,0,0]=4 346 B11R0.145 COC(=O)C(C)COCC(=O)[O-] 34a_100000749362_100020667443 [0,1,0,0,0,1|1,0,1]=4 347 B11R0.145 COC(=O)C(C)CSCC(=O)N 62a_100000698445_100000747473 [0,1,0,0,0,1|2,0,0]=4 348 B11R0.145 COC(=O)C(C)CSCC(=O)N 62a_100000747473_100000698445 [0,1,0,0,0,1|2,0,0]=4 349 B11R0.145 COC(=O)C(C)CSCC(=O)[O-] 62a_100000698445_100020667443 [0,1,0,0,0,1|1,0,1]=4 350 B11R0.145 COC(=O)C(C)CSCC(=O)[O-] 62a_100020667443_100000698445 [0,1,0,0,0,1|1,0,1]=4 351 B11R0.145 COC(=O)C(C)OCCC(=O)C 34a_100000759926_100000211248 [0,1,0,0,0,1|2,0,0]=4 352 B11R0.145 COC(=O)C(C)OCCC(=O)C 7a_100000759926_100000211248 [0,1,0,0,0,1|2,0,0]=4 353 B11R0.145 COC(=O)C(C)OCCC(=O)N 34a_100000757172_100000211248 [0,1,0,0,0,1|2,0,0]=4 354 B11R0.145 COC(=O)C(C)OCCC(=O)N 34a_100011215400_100000731001 [0,1,0,0,0,1|2,0,0]=4 355 B11R0.145 COC(=O)C(C)OCCC(=O)N 7a_100000757172_100000211248 [0,1,0,0,0,1|2,0,0]=4 356 B11R0.145 COC(=O)C(C)SCCC(=O)C 62a_100000053229_100000211248 [0,1,0,0,0,1|2,0,0]=4 357 B11R0.145 COC(=O)C(C)SCCC(=O)C 62a_100000211248_100000053229 [0,1,0,0,0,1|2,0,0]=4 358 B11R0.145 COC(=O)C(C)SCCC(=O)N 62a_100000211248_100000744528 [0,1,0,0,0,1|2,0,0]=4 359 B11R0.145 COC(=O)C(C)SCCC(=O)N 62a_100000744528_100000211248 [0,1,0,0,0,1|2,0,0]=4 360 B11R0.145 COC(=O)C(F)COCC(=O)N 34a_200009849844_100000187820 [0,1,0,0,0,1|2,0,0]=4 361 B11R0.145 COC(=O)C(F)COCC(=O)[O-] 34a_200009849844_100020667443 [0,1,0,0,0,1|1,0,1]=4 362 B11R0.145 COC(=O)[C@H](N)COCC(=O)N 34a_100000003586_100000187820 [0,1,0,0,0,1|1,0,0]=3 363 B11R0.145 COC(=O)[C@H](N)COCC(=O)[O-] 34a_100000003586_100020667443 [0,1,0,0,0,1|0,0,1]=3 364 B11R0.145 COC(=O)[C@H](N)COCC(C)O 34a_100000003586_100011218427 [0,1,0,0,0,1|1,0,1]=4 365 B11R0.145 COC(=O)[C@H](N)COC[C@@H](C)O 34a_100000003586_100009817552 [0,1,0,0,0,1|1,0,1]=4 366 B11R0.145 COC(=O)[C@H](N)COC[N+](=O)[O-] 34a_100000003586_100000761209 [0,1,0,0,0,1|1,0,1]=4 367 B11R0.145 NNC(=O)C(N)COCC(=O)N 34a_100016989258_100000187820 [0,1,0,0,0,1|2,0,0]=4 368 B11R0.145 NNC(=O)C(N)COCC(=O)[O-] 34a_100016989258_100020667443 [0,1,0,0,0,1|1,0,1]=4 369 B11R0.150 CC(=O)C(C)NCC(C)C(=O)O 269956a_100000749485_100009814033 [0,1,0,0,0,1|2,0,0]=4 370 B11R0.150 CC(=O)C(C)NCC(F)C(=O)O 269956a_100000084737_100009814033 [0,1,0,0,0,1|2,0,0]=4 371 B11R0.150 CC(OC[C@H](N)C(=O)N)C(=O)N 34a_100000729942_100000702099 [0,1,0,0,0,1|2,0,0]=4 372 B11R0.150 NC(=O)C(F)OC[C@H](N)C(=O)N 34a_100000729942_100009813875 [0,1,0,0,0,1|2,0,0]=4 373 B11R0.150 NC(=O)[C@@H](N)COC(F)C(=O)[O-] 34a_100000729942_100020610796 [0,1,0,0,0,1|1,0,1]=4 374 B11R0.202 CC(C)(CNCC(=O)N)C(=O)O 269956a_100000693527_100000187820 [0,1,0,0,0,1|2,0,0]=4 375 B11R0.202 CC(C)(CNCC(=O)[O-])C(=O)O 269956a_100000693527_100020667443 [0,1,0,0,0,1|1,0,1]=4 376 B11R0.202 NC(=O)CNCC(F)(F)C(=O)O 269956a_100000734215_100000187820 [0,1,0,0,0,1|2,0,0]=4 377 B11R0.202 O=C([O-])CNCC(F)(F)C(=O)O 269956a_100000734215_100020667443 [0,1,0,0,0,1|1,0,1]=4 378 B11R0.273 C=C[C@H](NCCC(=O)C)C(=O)O 269956a_100016992060_100000053229 [0,1,0,0,0,1|2,0,0]=4 379 B11R0.273 C=C[C@H](NCCC(=O)N)C(=O)O 269956a_100016992060_100000744528 [0,1,0,0,0,1|2,0,0]=4 380 B11R0.273 CC(=O)CCNC(CO)C(=O)O 269956a_100000187304_100000053229 [0,1,0,0,0,1|2,0,0]=4 381 B11R0.273 CC[C@@H](NCCC(=O)C)C(=O)O 269956a_100000747097_100000053229 [0,1,0,0,0,1|2,0,0]=4 382 B11R0.273 CC[C@@H](NCCC(=O)N)C(=O)O 269956a_100000747097_100000744528 [0,1,0,0,0,1|2,0,0]=4 383 B11R0.273 NC(=O)CCNC(CO)C(=O)O 269956a_100000187304_100000744528 [0,1,0,0,0,1|2,0,0]=4 384 B11R0.92 COC(=O)CN(C)C(C)C(=O)O 269956a_100000749554_100000747449 [0,2,0,0,0,0|2,0,0]=4 385 B11R0.118 COC(=O)C(CN)OCC(=O)N 34a_100000695228_100000187820 [0,2,0,0,0,0|2,0,0]=4 386 B11R0.118 COC(=O)C(CN)OCC(=O)[O-] 34a_100000695228_100020667443 [0,2,0,0,0,0|1,0,1]=4 387 B11R0.120 C#CC(=O)CCC(C)C(=O)OC 1458a_100000211873_100000034942 [0,2,0,0,0,0|2,0,0]=4 388 B11R0.120 C=CC(=O)CCC(C)C(=O)OC 1458a_100000185746_100000034942 [0,2,0,0,0,0|2,0,0]=4 389 B11R0.120 CCC(=O)CCC(C)C(=O)OC 1458a_100000210414_100000034942 [0,2,0,0,0,0|2,0,0]=4 390 B11R0.120 COC(=O)C(C)CCC(=O)CO 1458a_100000210174_100000034942 [0,2,0,0,0,0|1,0,0]=3 391 B11R0.120 COC(=O)C(O)CNC(=O)CO 188690a_100000695228_100000210174 [0,2,0,0,0,0|2,0,0]=4 392 B11R0.120 COC(=O)CCN(C)C(=O)CO 240690a_100025711912_100000210174 [0,2,0,0,0,0|2,0,0]=4 393 B11R0.120 COC(=O)CCN(C)C(=O)CO 527a_100025711912_100000210174 [0,2,0,0,0,0|2,0,0]=4 394 B11R0.120 COC(=O)COC(C)C(=O)OC 34a_100011215400_100000747449 [0,2,0,0,0,0|2,0,0]=4 395 B11R0.120 COC(=O)CSC(C)C(=O)OC 62a_100000211248_100000747449 [0,2,0,0,0,0|2,0,0]=4 396 B11R0.120 COC(=O)CSC(C)C(=O)OC 62a_100000747449_100000211248 [0,2,0,0,0,0|2,0,0]=4 397 B11R0.90 C=C[C@H](NCC(=O)OC)C(=O)O 269956a_100016992060_100000747449 [0,2,0,0,0,0|2,0,0]=4 398 B11R0.90 CC[C@@H](NCC(=O)OC)C(=O)O 269956a_100000747097_100000747449 [0,2,0,0,0,0|2,0,0]=4 399 B11R0.90 COC(=O)CNC(CO)C(=O)O 269956a_100000187304_100000747449 [0,2,0,0,0,0|2,0,0]=4 400 B11R0.141 C=COC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000036128 [0,2,0,0,0,0|2,0,0]=4 401 B11R0.141 CCOC(=O)CCC(C)C(=O)C 1458a_100000070787_100000748298 [0,2,0,0,0,0|2,0,0]=4 402 B11R0.141 CCOC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000188475 [0,2,0,0,0,0|2,0,0]=4 403 B11R0.141 C[C@H](NCC(=O)NCO)C(=O)O 269956a_100000743915_100000185155 [0,2,0,0,0,0|2,0,0]=4 404 B11R0.146 CCN[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_100000210202 [0,2,0,0,0,0|2,0,0]=4 405 B11R0.146 CCN[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_100000210202 [0,2,0,0,0,0|2,0,0]=4 406 B11R0.146 CCN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_100000210202 [0,2,0,0,0,0|2,0,0]=4 407 B11R0.146 CS(=O)CC[C@H](NCF)C(=O)O 269956a_100015235763_100015361967 [0,2,0,0,0,0|2,0,0]=4 408 B11R0.146 NC(=O)CC[C@H](NCF)C(=O)N 34a_200000143477_100015361967 [0,2,0,0,0,0|2,0,0]=4 409 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [1,0,0,1,0,0|1,0,0]=3 410 B9R1.35 CC(=O)C1CNC(=O)N1 1458a_100000033324_200000210301 [1,0,0,1,0,0|2,0,0]=4 411 B9R1.35 CC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200000210301 [1,0,0,1,0,0|2,0,0]=4 412 B9R1.35 CC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200000210301 [1,0,0,1,0,0|2,0,0]=4 413 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [1,0,0,1,0,0|1,0,0]=3 414 B9R1.35 [13CH3]C(=O)C1CNC(=O)N1 1458a_100000033324_200025704644 [1,0,0,1,0,0|2,0,0]=4 415 B9R1.35 [13CH3]C(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200025704644 [1,0,0,1,0,0|2,0,0]=4 416 B9R1.35 [13CH3]C(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200025704644 [1,0,0,1,0,0|2,0,0]=4 417 B9R1.53 CC(=O)CC1CC(=O)C1 1458a_100000070787_100009874392 [1,0,0,1,0,0|2,0,0]=4 418 B11R1.153 C[C@H](NC1CC(=O)C1)C(=O)O 269956a_100000743915_100009894365 [0,0,0,1,0,1|2,0,0]=4 419 B11R1.166 CN1CC(CCC1C(=O)O)O 269956a_100000089875_200000210301 [0,1,0,1,0,0|1,0,1]=4 420 B11R1.166 [13CH3]N1CC(CCC1C(=O)O)O 269956a_100000089875_200025704644 [0,1,0,1,0,0|1,0,1]=4 421 B11R1.90 CC(=O)CCC1CCOC1=O 1458a_100000117037_200000210301 [0,1,0,1,0,0|2,0,0]=4 422 B11R1.90 [13CH3]C(=O)CCC1CCOC1=O 1458a_100000117037_200025704644 [0,1,0,1,0,0|2,0,0]=4 423 B11R1.853 COC(=O)C1CC(C1)C(=O)C 1458a_100000070787_100009897219 [0,1,0,1,0,0|2,0,0]=4 424 B11R1.223 O=C(CO)CCC1CCC1=O 1458a_100000210174_200016118888 [0,1,0,1,0,0|2,0,0]=4 425 B9R0.55 C=C(C)CCNCC(=O)O 269956a_100016091260_100000730704 [1,0,0,0,0,1|2,0,0]=4 426 B9R0.55 CC(=O)CCCCC(=O)C 1458a_100000070787_100000735457 [1,0,0,0,0,1|2,0,0]=4 427 B9R0.55 CC(=O)CCCNC(=O)C 1458a_100000194741_200000210301 [1,0,0,0,0,1|2,0,0]=4 428 B9R0.55 CC(=O)CCCOC(=O)C 1458a_100000070787_100000042594 [1,0,0,0,0,1|2,0,0]=4 429 B9R0.55 CC(=O)CCCSC(=O)C 1458a_100000070787_100000038929 [1,0,0,0,0,1|2,0,0]=4 430 B9R0.55 CC(=O)CCNCC(=O)O 269956a_100016091260_100000053229 [1,0,0,0,0,1|1,0,0]=3 431 B9R0.55 CC(=O)CCOCC(=O)N 1458a_100000070787_100000076697 [1,0,0,0,0,1|2,0,0]=4 432 B9R0.55 CC(=O)CCOCC(=O)N 34a_100000759926_100000187820 [1,0,0,0,0,1|2,0,0]=4 433 B9R0.55 CC(=O)CCOCC(=O)N 7a_100000759926_100000187820 [1,0,0,0,0,1|2,0,0]=4 434 B9R0.55 CC(=O)CCOCC(=O)[O-] 34a_100000759926_100020667443 [1,0,0,0,0,1|1,0,1]=4 435 B9R0.55 CC(=O)CCSCC(=O)N 1458a_100000148550_200000210301 [1,0,0,0,0,1|2,0,0]=4 436 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000053229_100000747473 [1,0,0,0,0,1|2,0,0]=4 437 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000747473_100000053229 [1,0,0,0,0,1|2,0,0]=4 438 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100000053229_100020667443 [1,0,0,0,0,1|1,0,1]=4 439 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100020667443_100000053229 [1,0,0,0,0,1|1,0,1]=4 440 B9R0.55 CC(=O)COCCC(=O)N 34a_100000211253_100000731001 [1,0,0,0,0,1|2,0,0]=4 441 B9R0.55 CC(=O)NCCCC(=O)N 240690a_100000739312_100015343762 [1,0,0,0,0,1|2,0,0]=4 442 B9R0.55 CC(=O)NCCCC(=O)N 527a_100000739312_100103153847 [1,0,0,0,0,1|2,0,0]=4 443 B9R0.55 CC(=O)NCCCC(=O)[13CH3] 1458a_100000194741_200025704644 [1,0,0,0,0,1|2,0,0]=4 444 B9R0.55 CC(=O)OCNCC(=O)O 269956a_100016091260_100000076356 [1,0,0,0,0,1|2,0,0]=4 445 B9R0.55 CC(O)CCNCC(=O)O 269956a_100016091260_100012276601 [1,0,0,0,0,1|1,0,1]=4 446 B9R0.55 NC(=O)CCNCC(=O)N 2230a_100000711301_100000744528 [1,0,0,0,0,1|2,0,0]=4 447 B9R0.55 NC(=O)CCNCC(=O)O 269956a_100016091260_100000744528 [1,0,0,0,0,1|1,0,0]=3 448 B9R0.55 NC(=O)CCOCC(=O)N 34a_100000757172_100000187820 [1,0,0,0,0,1|2,0,0]=4 449 B9R0.55 NC(=O)CCOCC(=O)N 7a_100000757172_100000187820 [1,0,0,0,0,1|2,0,0]=4 450 B9R0.55 NC(=O)CCOCC(=O)[O-] 34a_100000757172_100020667443 [1,0,0,0,0,1|1,0,1]=4 451 B9R0.55 NC(=O)CCSCC(=O)N 62a_100000744528_100000747473 [1,0,0,0,0,1|2,0,0]=4 452 B9R0.55 NC(=O)CCSCC(=O)N 62a_100000747473_100000744528 [1,0,0,0,0,1|2,0,0]=4 453 B9R0.55 NC(=O)CCSCC(=O)[O-] 62a_100000744528_100020667443 [1,0,0,0,0,1|1,0,1]=4 454 B9R0.55 NC(=O)CCSCC(=O)[O-] 62a_100020667443_100000744528 [1,0,0,0,0,1|1,0,1]=4 455 B9R0.55 NC(=O)CNOCC(=O)O 269956a_100000106656_100000187820 [1,0,0,0,0,1|2,0,0]=4 456 B9R0.55 O=C([O-])CNOCC(=O)O 269956a_100000106656_100020667443 [1,0,0,0,0,1|1,0,1]=4 457 B9R0.55 [13CH3]C(=O)CCSCC(=O)N 1458a_100000148550_200025704644 [1,0,0,0,0,1|2,0,0]=4 458 B11R0.6 NC(=O)CNCC(O)CC(=O)O 269956a_100011218706_100000187820 [0,0,0,0,0,2|2,0,0]=4 459 B11R0.6 O=C([O-])CNCC(O)CC(=O)O 269956a_100011218706_100020667443 [0,0,0,0,0,2|1,0,1]=4 460 B11R0.29 CC(=O)CCCN[C@@H](C)C(=O)O 269956a_100000743915_100011215641 [0,0,0,0,0,2|2,0,0]=4 461 B11R0.29 CC(=O)CCNCC(C)C(=O)O 269956a_100000749485_100000053229 [0,0,0,0,0,2|2,0,0]=4 462 B11R0.29 CC(=O)CCNCC(F)C(=O)O 269956a_100000084737_100000053229 [0,0,0,0,0,2|2,0,0]=4 463 B11R0.29 CC(=O)NCCN[C@@H](C)C(=O)O 269956a_100000743915_100000189650 [0,0,0,0,0,2|2,0,0]=4 464 B11R0.29 CC(=O)OCCN[C@@H](C)C(=O)O 269956a_100000743915_100009814007 [0,0,0,0,0,2|2,0,0]=4 465 B11R0.29 CC(=O)OCNCC(C)C(=O)O 269956a_100000749485_100000076356 [0,0,0,0,0,2|2,0,0]=4 466 B11R0.29 CC(=O)OCNCC(F)C(=O)O 269956a_100000084737_100000076356 [0,0,0,0,0,2|2,0,0]=4 467 B11R0.29 CC(=O)OCOC[C@H](N)C(=O)N 34a_100000729942_100009813279 [0,0,0,0,0,2|2,0,0]=4 468 B11R0.29 CC(CNCCC(=O)N)C(=O)O 269956a_100000749485_100000744528 [0,0,0,0,0,2|2,0,0]=4 469 B11R0.29 C[C@H](NCCCC(=O)N)C(=O)O 269956a_100000743915_100102525003 [0,0,0,0,0,2|2,0,0]=4 470 B11R0.29 C[C@H](NCCNC(=O)N)C(=O)O 269956a_100000743915_200000034859 [0,0,0,0,0,2|2,0,0]=4 471 B11R0.29 NC(=O)CCNCC(F)C(=O)O 269956a_100000084737_100000744528 [0,0,0,0,0,2|2,0,0]=4 472 B11R0.29 NC(=O)CCOC[C@H](N)C(=O)N 34a_100000729942_100000731001 [0,0,0,0,0,2|2,0,0]=4