0 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.3 C/C=C(\C)/C(=O)C 1458a_100020587367_200000210301 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.3 C/C=C(\C)/C(=O)[13CH3] 1458a_100020587367_200025704644 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.3 C=CC(C)N(C)C 269982a_100102631434_100011215867 [0,0,0,0,0,0|4,0,0]=4 6 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,0,0,0,0,0|2,0,2]=4 16 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,0,0,0,0,0|2,0,2]=4 19 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,0,0,0,0,0|2,0,2]=4 20 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [0,0,0,0,0,0|3,0,1]=4 21 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [0,0,0,0,0,0|3,0,1]=4 22 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [0,0,0,0,0,0|3,0,1]=4 23 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [0,0,0,0,0,0|3,0,1]=4 24 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [0,0,0,0,0,0|3,0,1]=4 25 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [0,0,0,0,0,0|3,0,1]=4 26 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [0,0,0,0,0,0|3,0,1]=4 27 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [0,0,0,0,0,0|3,0,1]=4 28 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [0,0,0,0,0,0|2,0,2]=4 29 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,0,0,0,0,0|2,0,1]=3 30 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [0,0,0,0,0,0|3,0,1]=4 31 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [0,0,0,0,0,0|3,0,1]=4 32 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,0,0,0,0,0|3,0,1]=4 33 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,0,0,0,0,0|3,0,1]=4 34 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,0,0,0,0,0|3,0,1]=4 35 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,0,0,0,0,0|3,0,1]=4 36 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,0,0,0,0,0|3,0,1]=4 37 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,0,0,0,0,0|2,0,2]=4 38 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,0,0,0,0,0|2,0,2]=4 39 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,0,0,0,0,0|3,0,1]=4 40 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,0,0,0,0,0|3,0,1]=4 41 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [0,0,0,0,0,0|3,0,1]=4 42 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [0,0,0,0,0,0|3,0,1]=4 43 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [0,0,0,0,0,0|3,0,1]=4 44 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [0,0,0,0,0,0|3,0,1]=4 45 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [0,0,0,0,0,0|3,0,1]=4 46 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [0,0,0,0,0,0|3,0,1]=4 47 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [0,0,0,0,0,0|3,0,1]=4 48 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [0,0,0,0,0,0|3,0,1]=4 49 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [0,0,0,0,0,0|2,0,2]=4 50 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [0,0,0,0,0,0|2,0,2]=4 51 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [0,0,0,0,0,0|3,0,1]=4 52 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [0,0,0,0,0,0|3,0,1]=4 53 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,0,0,0,0,0|3,0,1]=4 54 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,0,0,0,0,0|3,0,1]=4 55 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,0,0,0,0,0|2,0,1]=3 56 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,0,0,0,0,0|2,0,2]=4 57 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,0,0,0,0,0|3,0,1]=4 58 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [0,0,0,0,0,0|3,0,1]=4 59 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [0,0,0,0,0,0|3,0,1]=4 60 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [0,0,0,0,0,0|2,0,2]=4 61 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [0,0,0,0,0,0|2,0,2]=4 62 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [1,0,0,0,0,0|1,0,2]=4 63 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [1,0,0,0,0,0|1,0,2]=4 64 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [1,0,0,0,0,0|1,0,2]=4 65 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [1,0,0,0,0,0|1,0,0]=2 66 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [1,0,0,0,0,0|1,0,0]=2 67 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [1,0,0,0,0,0|1,0,0]=2 68 B5R0.1 C=CCN(C)C 2230a_100000225617_200000210301 [1,0,0,0,0,0|3,0,0]=4 69 B5R0.1 C=CCN(C)C 2230a_100102631434_100000210623 [1,0,0,0,0,0|3,0,0]=4 70 B5R0.1 C=CCN(C)C 269982a_100000225617_200000210301 [1,0,0,0,0,0|3,0,0]=4 71 B5R0.1 C=CCN(C)C 269982a_100102631434_100000210623 [1,0,0,0,0,0|3,0,0]=4 72 B5R0.1 C=CCN(C)[13CH3] 2230a_100000225617_200025704644 [1,0,0,0,0,0|3,0,0]=4 73 B5R0.1 C=CCN(C)[13CH3] 269982a_100000225617_200025704644 [1,0,0,0,0,0|3,0,0]=4 74 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [1,0,0,0,0,0|2,0,1]=4 78 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [1,0,0,0,0,0|2,0,1]=4 79 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [1,0,0,0,0,0|2,0,1]=4 80 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,0,0,0,0,0|2,0,1]=4 81 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,0,0,0,0,0|2,0,1]=4 83 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [1,0,0,0,0,0|1,0,2]=4 84 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [1,0,0,0,0,0|1,0,2]=4 85 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [1,0,0,0,0,0|1,0,2]=4 86 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [1,0,0,0,0,0|1,0,2]=4 87 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [1,0,0,0,0,0|1,0,2]=4 88 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [1,0,0,0,0,0|2,0,1]=4 89 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [1,0,0,0,0,0|2,0,1]=4 90 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [1,0,0,0,0,0|2,0,1]=4 91 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [1,0,0,0,0,0|2,0,1]=4 92 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,0,0,0,0,0|1,0,1]=3 93 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [1,0,0,0,0,0|1,0,2]=4 94 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,0,0,0,0,0|2,0,1]=4 95 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,0,0,0,0,0|2,0,1]=4 96 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,0,0,0,0,0|2,0,1]=4 97 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,0,0,0,0,0|2,0,1]=4 98 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,0,0,0,0,0|1,0,2]=4 99 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [1,0,0,0,0,0|2,0,1]=4 100 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [1,0,0,0,0,0|2,0,1]=4 101 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [1,0,0,0,0,0|2,0,1]=4 102 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [1,0,0,0,0,0|2,0,1]=4 103 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [1,0,0,0,0,0|1,0,2]=4 104 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [1,0,0,0,0,0|1,0,2]=4 105 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [1,0,0,0,0,0|2,0,1]=4 106 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [1,0,0,0,0,0|2,0,1]=4 107 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [1,0,0,0,0,0|2,0,1]=4 108 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [1,0,0,0,0,0|2,0,1]=4 109 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,0,0,0,0,0|2,0,1]=4 110 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [1,0,0,0,0,0|2,0,1]=4 111 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,0,0,0,0,0|1,0,1]=3 112 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [1,0,0,0,0,0|2,0,1]=4 113 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [1,0,0,0,0,0|2,0,1]=4 114 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [1,0,0,0,0,0|1,0,2]=4 115 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [1,0,0,0,0,0|1,0,2]=4 116 B5R0.3 C=CC(C)OC 34a_100000695699_200000210301 [1,0,0,0,0,0|3,0,0]=4 117 B5R0.3 C=CC(C)O[13CH3] 34a_100000695699_200025704644 [1,0,0,0,0,0|3,0,0]=4 118 B5R0.3 C=CC(C)SC 62a_100011215867_200000210301 [1,0,0,0,0,0|3,0,0]=4 119 B5R0.3 C=CC(C)S[13CH3] 62a_100011215867_200025704644 [1,0,0,0,0,0|3,0,0]=4 120 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [1,0,0,0,0,0|2,0,1]=4 121 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [1,0,0,0,0,0|2,0,1]=4 122 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [1,0,0,0,0,0|2,0,1]=4 123 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [1,0,0,0,0,0|2,0,1]=4 124 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [1,0,0,0,0,0|2,0,1]=4 125 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [1,0,0,0,0,0|3,0,0]=4 126 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [1,0,0,0,0,0|2,0,1]=4 127 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [1,0,0,0,0,0|2,0,1]=4 128 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [1,0,0,0,0,0|2,0,1]=4 129 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [1,0,0,0,0,0|2,0,1]=4 130 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [1,0,0,0,0,0|2,0,1]=4 131 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [1,0,0,0,0,0|2,0,1]=4 132 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [1,0,0,0,0,0|3,0,0]=4 133 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [0,1,0,0,0,0|2,0,0]=3 134 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [0,1,0,0,0,0|2,0,0]=3 135 B7R0.5 C=CCN(C)C(=O)C 11a_100000225617_100015343762 [0,1,0,0,0,0|3,0,0]=4 136 B7R0.5 C=CCN(C)C(=O)C 1626a_100000225617_100015343762 [0,1,0,0,0,0|3,0,0]=4 137 B7R0.5 C=CCN(C)C(=O)C 240690a_100000225617_100015343762 [0,1,0,0,0,0|3,0,0]=4 138 B7R0.5 C=CCN(C)C(=O)C 527a_100000225617_100103153847 [0,1,0,0,0,0|3,0,0]=4 139 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,1,0,0,0,0|1,0,2]=4 140 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,1,0,0,0,0|1,0,2]=4 141 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,1,0,0,0,0|1,0,2]=4 142 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,1,0,0,0,0|1,0,2]=4 143 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|1,0,2]=4 144 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,1,0,0,0,0|2,0,1]=4 145 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,1,0,0,0,0|1,0,2]=4 146 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|1,0,2]=4 147 B7R0.10 C#CC(C)C(=O)CO 1458a_100000210174_200000035995 [0,1,0,0,0,0|1,0,2]=4 148 B7R0.10 C=CC(C)C(=O)CC 1458a_100011216780_100000210202 [0,1,0,0,0,0|2,0,0]=3 149 B7R0.10 C=CC(C)C(=O)CF 1458a_100011216780_100015361967 [0,1,0,0,0,0|2,0,0]=3 150 B7R0.10 C=CC(C)C(=O)NC 11a_106832991635_100011216780 [0,1,0,0,0,0|2,0,0]=3 151 B7R0.10 C=CC(C)C(=O)NC 1626a_100102657272_100011216780 [0,1,0,0,0,0|2,0,0]=3 152 B7R0.10 C=CC(C)C(=O)NC 240690a_100102657272_100011216780 [0,1,0,0,0,0|2,0,0]=3 153 B7R0.10 C=CC(C)C(=O)NC 527a_100102657272_100011216780 [0,1,0,0,0,0|2,0,0]=3 154 B7R0.10 C=C[C@@H](C)[C@@H](C)OC 34a_100015455354_200000210301 [0,1,0,0,0,0|2,0,1]=4 155 B7R0.10 C=C[C@@H](C)[C@@H](C)OC 7a_100015455354_200000210301 [0,1,0,0,0,0|2,0,1]=4 156 B7R0.10 C=C[C@@H](C)[C@@H](C)O[13CH3] 34a_100015455354_200025704644 [0,1,0,0,0,0|2,0,1]=4 157 B7R0.10 C=C[C@@H](C)[C@@H](C)O[13CH3] 7a_100015455354_200025704644 [0,1,0,0,0,0|2,0,1]=4 158 B7R0.10 CC(C#N)C(=O)CO 1458a_100000210174_100000703298 [0,1,0,0,0,0|2,0,1]=4 159 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [0,1,0,0,0,0|1,0,2]=4 160 B7R0.10 CNC(C)C(=O)OC 2230a_106832991635_100000211248 [0,1,0,0,0,0|2,0,1]=4 161 B7R0.10 CNC(C)C(=O)OC 34a_100102657272_100000211248 [0,1,0,0,0,0|2,0,1]=4 162 B7R0.10 CNC(C)C(=O)OC 7a_106832991635_100000211248 [0,1,0,0,0,0|2,0,1]=4 163 B7R0.10 COC(=O)C(C)OC 34a_100011215400_200000210301 [0,1,0,0,0,0|2,0,1]=4 164 B7R0.10 COC(=O)C(C)OC 34a_100138415774_100000211248 [0,1,0,0,0,0|2,0,1]=4 165 B7R0.10 COC(=O)C(C)O[13CH3] 34a_100011215400_200025704644 [0,1,0,0,0,0|2,0,1]=4 166 B7R0.10 COC(=O)C(C)SC 62a_100000211248_200000210301 [0,1,0,0,0,0|2,0,1]=4 167 B7R0.10 COC(=O)C(C)SC 62a_200000210301_100000211248 [0,1,0,0,0,0|2,0,1]=4 168 B7R0.10 COC(=O)C(C)S[13CH3] 62a_100000211248_200025704644 [0,1,0,0,0,0|2,0,1]=4 169 B7R0.10 COC(=O)C(C)S[13CH3] 62a_200025704644_100000211248 [0,1,0,0,0,0|2,0,1]=4 170 B7R0.13 C=CC(C)(C)C(=O)C 1458a_100012027013_200000210301 [0,1,0,0,0,0|2,0,0]=3 171 B7R0.13 C=CC(C)(C)C(=O)[13CH3] 1458a_100012027013_200025704644 [0,1,0,0,0,0|2,0,0]=3 172 B7R0.15 C=C[C@H](NC)C(=O)O 269956a_100016992060_200000210301 [0,1,0,0,0,0|0,0,0]=1 173 B7R0.15 C=C[C@H](N[13CH3])C(=O)O 269956a_100016992060_200025704644 [0,1,0,0,0,0|0,0,0]=1 174 B7R0.15 CCC(NC)C(=O)N 2230a_100000733705_200000210301 [0,1,0,0,0,0|1,0,2]=4 175 B7R0.15 CCC(NC)C(=O)N 2230a_106832991635_100000750255 [0,1,0,0,0,0|1,0,2]=4 176 B7R0.15 CCC(NC)C(=O)N 34a_100000733705_200000210301 [0,1,0,0,0,0|1,0,2]=4 177 B7R0.15 CCC(NC)C(=O)N 34a_100102657272_100000750255 [0,1,0,0,0,0|1,0,2]=4 178 B7R0.15 CCC(NC)C(=O)N 7a_106832991635_100000750255 [0,1,0,0,0,0|1,0,2]=4 179 B7R0.15 CCC(N[13CH3])C(=O)N 2230a_100000733705_200025704644 [0,1,0,0,0,0|1,0,2]=4 180 B7R0.15 CCC(N[13CH3])C(=O)N 34a_100000733705_200025704644 [0,1,0,0,0,0|1,0,2]=4 181 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,1,0,0,0,0|0,0,2]=3 182 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,1,0,0,0,0|0,0,2]=3 183 B7R0.15 CNC(C#N)C(=O)N 2230a_100000039599_200000210301 [0,1,0,0,0,0|2,0,1]=4 184 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,1,0,0,0,0|1,0,1]=3 185 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [0,1,0,0,0,0|2,0,1]=4 186 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|2,0,1]=4 187 B7R0.15 [13CH3]NC(C#N)C(=O)N 2230a_100000039599_200025704644 [0,1,0,0,0,0|2,0,1]=4 188 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,1,0,0,0,0|1,0,1]=3 189 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [0,1,0,0,0,0|2,0,1]=4 190 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|2,0,1]=4 191 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,1,0,0,0,0|2,0,1]=4 192 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,1,0,0,0,0|2,0,1]=4 193 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,1,0,0,0,0|2,0,1]=4 194 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,1,0,0,0,0|1,0,2]=4 195 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [0,1,0,0,0,0|2,0,1]=4 196 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [0,1,0,0,0,0|2,0,1]=4 197 B7R1.4 Cc1ccsc1O 271570a_203496583355_100000742657 [0,0,0,1,0,0|1,1,1]=4 198 B7R1.4 Cn1ccnc1O 271570a_203496583355_100000707724 [0,0,0,1,0,0|3,0,0]=4 199 B7R1.4 Nc1c[nH]nc1O 271570a_203496583355_100010894806 [0,0,0,1,0,0|2,0,1]=4 200 B7R1.4 Oc1sccc1Br 271570a_203496583355_100012361411 [0,0,0,1,0,0|1,1,1]=4 201 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [0,0,0,0,0,1|2,0,1]=4 202 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [0,0,0,0,0,1|1,0,2]=4 203 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [0,0,0,0,0,1|2,0,0]=3 204 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [0,0,0,0,0,1|2,0,0]=3 205 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [2,0,0,0,0,0|1,0,0]=3 206 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [2,0,0,0,0,0|1,0,0]=3 207 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [2,0,0,0,0,0|2,0,0]=4 208 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [2,0,0,0,0,0|2,0,0]=4 209 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [2,0,0,0,0,0|1,0,1]=4 210 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [2,0,0,0,0,0|1,0,1]=4 211 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [2,0,0,0,0,0|1,0,1]=4 212 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [2,0,0,0,0,0|2,0,0]=4 213 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [2,0,0,0,0,0|2,0,0]=4 214 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [2,0,0,0,0,0|2,0,0]=4 215 B4R0.2 C=CCNC 34a_100102657272_100015514636 [2,0,0,0,0,0|2,0,0]=4 216 B4R0.2 C=CCNC 7a_106832991635_100015514636 [2,0,0,0,0,0|2,0,0]=4 217 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [2,0,0,0,0,0|2,0,0]=4 218 B4R0.2 C=CCOC 34a_100138415774_100015514636 [2,0,0,0,0,0|2,0,0]=4 219 B4R0.2 C=CCOC 34a_200000210373_200000210301 [2,0,0,0,0,0|2,0,0]=4 220 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [2,0,0,0,0,0|2,0,0]=4 221 B4R0.2 C=CCSC 62a_100000210623_200000210301 [2,0,0,0,0,0|2,0,0]=4 222 B4R0.2 C=CCSC 62a_200000210301_100000210623 [2,0,0,0,0,0|2,0,0]=4 223 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [2,0,0,0,0,0|2,0,0]=4 224 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [2,0,0,0,0,0|2,0,0]=4 225 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [2,0,0,0,0,0|1,0,1]=4 226 B4R0.2 CNCC=O 34a_100102657272_200009817547 [2,0,0,0,0,0|1,0,1]=4 227 B4R0.2 CNCC=O 7a_106832991635_200015260668 [2,0,0,0,0,0|1,0,1]=4 228 B4R0.2 COCC=O 34a_100138415774_200009817547 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.2 CSCC=O 62a_200000210301_200015260668 [2,0,0,0,0,0|1,0,1]=4 230 B4R0.2 CSCC=O 62a_200015260668_200000210301 [2,0,0,0,0,0|1,0,1]=4 231 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [2,0,0,0,0,0|1,0,1]=4 232 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [2,0,0,0,0,0|1,0,1]=4 233 B6R0.1 C#CC(=O)CC=C 1458a_100000211873_100000210623 [1,1,0,0,0,0|1,0,0]=3 234 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [1,1,0,0,0,0|0,0,2]=4 235 B6R0.1 C=CCC(=O)C=C 1458a_100000185746_100000210623 [1,1,0,0,0,0|1,0,0]=3 236 B6R0.1 C=CCC(=O)CC 1458a_100000210193_100000210202 [1,1,0,0,0,0|1,0,0]=3 237 B6R0.1 C=CCC(=O)CC 1458a_100000210414_100000210623 [1,1,0,0,0,0|1,0,0]=3 238 B6R0.1 C=CCC(=O)CF 1458a_100000210193_100015361967 [1,1,0,0,0,0|1,0,0]=3 239 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [1,1,0,0,0,0|0,0,0]=2 240 B6R0.1 C=CCC(=O)NC 11a_106832991635_100000210193 [1,1,0,0,0,0|1,0,0]=3 241 B6R0.1 C=CCC(=O)NC 1626a_100102657272_100000210193 [1,1,0,0,0,0|1,0,0]=3 242 B6R0.1 C=CCC(=O)NC 240690a_100102657272_100000210193 [1,1,0,0,0,0|1,0,0]=3 243 B6R0.1 C=CCC(=O)NC 527a_100102657272_100000210193 [1,1,0,0,0,0|1,0,0]=3 244 B6R0.1 C=CC[C@@H](C)OC 34a_100000731007_200000210301 [1,1,0,0,0,0|1,0,1]=4 245 B6R0.1 C=CC[C@@H](C)OC 7a_100000731007_200000210301 [1,1,0,0,0,0|1,0,1]=4 246 B6R0.1 C=CC[C@@H](C)O[13CH3] 34a_100000731007_200025704644 [1,1,0,0,0,0|1,0,1]=4 247 B6R0.1 C=CC[C@@H](C)O[13CH3] 7a_100000731007_200025704644 [1,1,0,0,0,0|1,0,1]=4 248 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,1,0,0,0,0|0,0,2]=4 249 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [1,1,0,0,0,0|1,0,1]=4 250 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [1,1,0,0,0,0|1,0,1]=4 251 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [1,1,0,0,0,0|1,0,1]=4 252 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [1,1,0,0,0,0|1,0,1]=4 253 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [1,1,0,0,0,0|1,0,1]=4 254 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [1,1,0,0,0,0|1,0,1]=4 255 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [1,1,0,0,0,0|1,0,1]=4 256 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [1,1,0,0,0,0|1,0,1]=4 257 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [1,1,0,0,0,0|1,0,1]=4 258 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,1,0,0,0,0|1,0,1]=4 259 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,1,0,0,0,0|1,0,1]=4 260 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [1,1,0,0,0,0|1,0,0]=3 261 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [1,1,0,0,0,0|1,0,0]=3 262 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [1,1,0,0,0,0|1,0,1]=4 263 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [1,1,0,0,0,0|1,0,1]=4 264 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [1,1,0,0,0,0|0,0,2]=4 265 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [1,1,0,0,0,0|1,0,1]=4 266 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [1,1,0,0,0,0|1,0,1]=4 267 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [1,1,0,0,0,0|1,0,1]=4 268 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [1,1,0,0,0,0|1,0,0]=3 269 B6R0.4 C=CC=CC(=O)C 1458a_100016291481_200000210301 [1,1,0,0,0,0|1,0,1]=4 270 B6R0.4 C=CC=CC(=O)[13CH3] 1458a_100016291481_200025704644 [1,1,0,0,0,0|1,0,1]=4 271 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [1,1,0,0,0,0|1,0,0]=3 272 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [1,1,0,0,0,0|1,0,0]=3 273 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [1,1,0,0,0,0|1,0,0]=3 274 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [1,1,0,0,0,0|1,0,0]=3 275 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [1,1,0,0,0,0|1,0,0]=3 276 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [1,1,0,0,0,0|1,0,0]=3 277 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [1,1,0,0,0,0|1,0,0]=3 278 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [1,1,0,0,0,0|1,0,0]=3 279 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [1,1,0,0,0,0|1,0,0]=3 280 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,1,0,0,0,0|0,0,2]=4 281 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [1,1,0,0,0,0|1,0,1]=4 282 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,1,0,0,0,0|1,0,1]=4 283 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [1,1,0,0,0,0|1,0,1]=4 284 B6R0.9 C=CC(C=C)OC 34a_100000033096_200000210301 [1,1,0,0,0,0|2,0,0]=4 285 B6R0.9 C=CC(C=C)O[13CH3] 34a_100000033096_200025704644 [1,1,0,0,0,0|2,0,0]=4 286 B6R0.9 C=C[C@@H](CO)NC 2230a_100016989147_200000210301 [1,1,0,0,0,0|0,0,1]=3 287 B6R0.9 C=C[C@@H](CO)NC 34a_100016989147_200000210301 [1,1,0,0,0,0|0,0,1]=3 288 B6R0.9 C=C[C@@H](CO)N[13CH3] 2230a_100016989147_200025704644 [1,1,0,0,0,0|0,0,1]=3 289 B6R0.9 C=C[C@@H](CO)N[13CH3] 34a_100016989147_200025704644 [1,1,0,0,0,0|0,0,1]=3 290 B6R0.9 CNC(C=O)C=O 2230a_106832991635_100000736813 [1,1,0,0,0,0|1,0,0]=3 291 B6R0.9 CNC(C=O)C=O 34a_100102657272_100000736813 [1,1,0,0,0,0|1,0,0]=3 292 B6R0.9 COC(C=O)C=O 34a_100138415774_100000736813 [1,1,0,0,0,0|2,0,0]=4 293 B6R0.9 CSC(C=O)C=O 62a_100000736813_200000210301 [1,1,0,0,0,0|2,0,0]=4 294 B6R0.9 CSC(C=O)C=O 62a_200000210301_100000736813 [1,1,0,0,0,0|2,0,0]=4 295 B6R0.9 [13CH3]SC(C=O)C=O 62a_100000736813_200025704644 [1,1,0,0,0,0|2,0,0]=4 296 B6R0.9 [13CH3]SC(C=O)C=O 62a_200025704644_100000736813 [1,1,0,0,0,0|2,0,0]=4 297 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [0,1,0,0,0,1|2,0,0]=4 298 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [0,1,0,0,0,1|2,0,0]=4 299 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [0,1,0,0,0,1|2,0,0]=4 300 B8R0.16 C=C[C@@H](CO)NC(=O)C 240690a_100016989147_100015343762 [0,1,0,0,0,1|2,0,0]=4 301 B8R0.16 C=C[C@@H](CO)NC(=O)C 527a_100016989147_100103153847 [0,1,0,0,0,1|2,0,0]=4 302 B8R0.16 CC[C@H](CC(=O)O)NC 269956a_100016995926_200000210301 [0,1,0,0,0,1|0,0,2]=4 303 B8R0.16 CC[C@H](CC(=O)O)N[13CH3] 269956a_100016995926_200025704644 [0,1,0,0,0,1|0,0,2]=4 304 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,1,0,0,0,1|1,0,1]=4 305 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,1,0,0,0,1|1,0,1]=4 306 B8R0.19 C=CC(=O)CC(=O)OC 1458a_100000185746_100000747449 [0,1,0,0,0,1|1,0,1]=4 307 B8R0.19 C=CC(C)CC(=O)CC 1458a_100011934298_100000210202 [0,1,0,0,0,1|2,0,0]=4 308 B8R0.19 C=CC(C)CC(=O)CF 1458a_100011934298_100015361967 [0,1,0,0,0,1|2,0,0]=4 309 B8R0.19 C=CC(C)CC(=O)NC 11a_106832991635_100011934298 [0,1,0,0,0,1|2,0,0]=4 310 B8R0.19 C=CC(C)CC(=O)NC 1626a_100102657272_100011934298 [0,1,0,0,0,1|2,0,0]=4 311 B8R0.19 C=CC(C)CC(=O)NC 240690a_100102657272_100011934298 [0,1,0,0,0,1|2,0,0]=4 312 B8R0.19 C=CC(C)CC(=O)NC 527a_100102657272_100011934298 [0,1,0,0,0,1|2,0,0]=4 313 B8R0.3 C#CCC(=O)C(C)C=C 1458a_100011216780_100000184674 [0,2,0,0,0,0|2,0,0]=4 314 B8R0.3 C=CC(C)C(=O)CC#N 1458a_100011216780_100011214920 [0,2,0,0,0,0|2,0,0]=4 315 B8R0.3 C=CC(C)C(=O)CCC 1458a_100011216780_100000210303 [0,2,0,0,0,0|2,0,0]=4 316 B8R0.3 C=CC(C)C(=O)CCF 1458a_100011216780_100011217306 [0,2,0,0,0,0|2,0,0]=4 317 B8R0.3 C=CC(C)C(=O)CCO 1458a_100011216780_100000211926 [0,2,0,0,0,0|1,0,0]=3 318 B8R0.3 C=CC(C)C(=O)NCC 11a_100015525214_100011216780 [0,2,0,0,0,0|2,0,0]=4 319 B8R0.3 C=CC(C)C(=O)NCC 240690a_100015525214_100011216780 [0,2,0,0,0,0|2,0,0]=4 320 B8R0.3 C=CC(C)C(=O)NCC 527a_100015525214_100011216780 [0,2,0,0,0,0|2,0,0]=4 321 B8R0.3 C=CC(C)C(=O)NNC 22a_100016993582_100011216780 [0,2,0,0,0,0|2,0,0]=4 322 B8R0.3 C=CCC(=O)C(C)C=C 1458a_100011216780_100000210623 [0,2,0,0,0,0|2,0,0]=4 323 B8R0.3 C=CCC(C)C(=O)CC 1458a_100011216819_100000210202 [0,2,0,0,0,0|2,0,0]=4 324 B8R0.3 C=CCC(C)C(=O)CF 1458a_100011216819_100015361967 [0,2,0,0,0,0|2,0,0]=4 325 B8R0.3 C=CCC(C)C(=O)NC 11a_106832991635_100011216819 [0,2,0,0,0,0|2,0,0]=4 326 B8R0.3 C=CCC(C)C(=O)NC 1626a_100102657272_100011216819 [0,2,0,0,0,0|2,0,0]=4 327 B8R0.3 C=CCC(C)C(=O)NC 240690a_100102657272_100011216819 [0,2,0,0,0,0|2,0,0]=4 328 B8R0.3 C=CCC(C)C(=O)NC 527a_100102657272_100011216819 [0,2,0,0,0,0|2,0,0]=4 329 B8R0.3 C=CCN(C)C(=O)CO 240690a_100000225617_100000210174 [0,2,0,0,0,0|2,0,0]=4 330 B8R0.3 C=CCN(C)C(=O)CO 527a_100000225617_100000210174 [0,2,0,0,0,0|2,0,0]=4 331 B8R0.3 COC(=O)[C@H](N)CO[13CH3] 34a_100000003586_200025704644 [0,2,0,0,0,0|0,0,2]=4 332 B8R0.3 COC[C@@H](N)C(=O)OC 34a_100000003586_200000210301 [0,2,0,0,0,0|0,0,2]=4 333 B8R0.8 C=CCNC(C)C(=O)C 2230a_100020586998_100009814033 [0,2,0,0,0,0|2,0,0]=4 334 B8R0.8 C=CCNC(C)C(=O)N 2230a_100020586998_100000702099 [0,2,0,0,0,0|2,0,0]=4 335 B8R0.8 C=CCNC(F)C(=O)N 2230a_100020586998_100009813875 [0,2,0,0,0,0|2,0,0]=4 336 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,2,0,0,0,0|1,0,0]=3 337 B8R0.8 C=CCN[C@H](C)C(=O)N 2230a_100000119354_100000210623 [0,2,0,0,0,0|2,0,0]=4 338 B8R0.8 C=CCN[C@H](C)C(=O)N 34a_100000119354_100015514636 [0,2,0,0,0,0|2,0,0]=4 339 B8R0.8 C=CCOC(C)C(=O)C 34a_100000212229_100015514636 [0,2,0,0,0,0|2,0,0]=4 340 B8R0.8 C=CCOC(C)C(=O)N 34a_200000210373_100000702099 [0,2,0,0,0,0|2,0,0]=4 341 B8R0.8 C=CCOC(F)C(=O)N 34a_200000210373_100009813875 [0,2,0,0,0,0|2,0,0]=4 342 B8R0.8 C=CCOC(F)C(=O)[O-] 34a_200000210373_100020610796 [0,2,0,0,0,0|1,0,1]=4 343 B8R0.8 C=CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100015514636 [0,2,0,0,0,0|1,0,1]=4 344 B8R0.8 C=CCO[C@H](C)C(=O)N 34a_100000731257_100015514636 [0,2,0,0,0,0|2,0,0]=4 345 B8R0.8 C=CCO[C@H](C)C(=O)N 7a_100000731257_100015514636 [0,2,0,0,0,0|2,0,0]=4 346 B8R0.8 C=CCSC(C)C(=O)C 1458a_100000230602_200000210301 [0,2,0,0,0,0|2,0,0]=4 347 B8R0.8 C=CCSC(C)C(=O)C 62a_100000210623_100009814033 [0,2,0,0,0,0|2,0,0]=4 348 B8R0.8 C=CCSC(C)C(=O)C 62a_100009814033_100000210623 [0,2,0,0,0,0|2,0,0]=4 349 B8R0.8 C=CCSC(C)C(=O)N 62a_100000210623_100000702099 [0,2,0,0,0,0|2,0,0]=4 350 B8R0.8 C=CCSC(C)C(=O)N 62a_100000702099_100000210623 [0,2,0,0,0,0|2,0,0]=4 351 B8R0.8 C=CCSC(C)C(=O)[13CH3] 1458a_100000230602_200025704644 [0,2,0,0,0,0|2,0,0]=4 352 B8R0.8 C=CCSC(F)C(=O)N 62a_100000210623_100009813875 [0,2,0,0,0,0|2,0,0]=4 353 B8R0.8 C=CCSC(F)C(=O)N 62a_100009813875_100000210623 [0,2,0,0,0,0|2,0,0]=4 354 B8R0.8 C=CCSC(F)C(=O)[O-] 62a_100000210623_100020610796 [0,2,0,0,0,0|1,0,1]=4 355 B8R0.8 C=CCSC(F)C(=O)[O-] 62a_100020610796_100000210623 [0,2,0,0,0,0|1,0,1]=4 356 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,2,0,0,0,0|1,0,1]=4 357 B8R0.12 C=CCC(C)(C)C(=O)C 1458a_100000705796_200000210301 [0,2,0,0,0,0|2,0,0]=4 358 B8R0.12 C=CCC(C)(C)C(=O)[13CH3] 1458a_100000705796_200025704644 [0,2,0,0,0,0|2,0,0]=4 359 B8R0.12 C=CCC(F)(F)C(=O)C 1458a_100000062105_200000210301 [0,2,0,0,0,0|2,0,0]=4 360 B8R0.12 C=CCC(F)(F)C(=O)[13CH3] 1458a_100000062105_200025704644 [0,2,0,0,0,0|2,0,0]=4 361 B8R0.15 C=C[C@H](NCC)C(=O)O 269956a_100016992060_100000210202 [0,2,0,0,0,0|0,0,0]=2 362 B8R0.15 C=C[C@H](NCF)C(=O)O 269956a_100016992060_100015361967 [0,2,0,0,0,0|0,0,0]=2 363 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [0,2,0,0,0,0|0,0,2]=4 364 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [0,2,0,0,0,0|0,0,2]=4 365 B8R0.15 CCNC(CO)C(=O)O 269956a_100000187304_100000210202 [0,2,0,0,0,0|1,0,1]=4 366 B8R0.15 CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210202 [0,2,0,0,0,0|0,0,2]=4 367 B8R0.15 CC[C@@H](NCF)C(=O)O 269956a_100000747097_100015361967 [0,2,0,0,0,0|0,0,2]=4 368 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [0,2,0,0,0,0|0,0,2]=4 369 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [0,2,0,0,0,0|0,0,2]=4 370 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [0,2,0,0,0,0|0,0,2]=4 371 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [0,2,0,0,0,0|0,0,2]=4 372 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [0,2,0,0,0,0|0,0,2]=4 373 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [0,2,0,0,0,0|0,0,2]=4 374 B8R0.15 O=C(O)C(CO)NCF 269956a_100000187304_100015361967 [0,2,0,0,0,0|1,0,1]=4 375 B8R0.13 C=CC(C)(C)C(=O)CC 1458a_100012027013_100000210202 [0,2,0,0,0,0|2,0,0]=4 376 B8R0.13 C=CC(C)(C)C(=O)CF 1458a_100012027013_100015361967 [0,2,0,0,0,0|2,0,0]=4 377 B8R0.13 C=CC(C)(C)C(=O)NC 11a_106832991635_100012027013 [0,2,0,0,0,0|2,0,0]=4 378 B8R0.13 C=CC(C)(C)C(=O)NC 1626a_100102657272_100012027013 [0,2,0,0,0,0|2,0,0]=4 379 B8R0.13 C=CC(C)(C)C(=O)NC 240690a_100102657272_100012027013 [0,2,0,0,0,0|2,0,0]=4 380 B8R0.13 C=CC(C)(C)C(=O)NC 527a_100102657272_100012027013 [0,2,0,0,0,0|2,0,0]=4 381 B8R0.20 CCC(NC)C(=O)OC 2230a_106832991635_100000235869 [0,2,0,0,0,0|0,0,2]=4 382 B8R0.20 CCC(NC)C(=O)OC 34a_100102657272_100000235869 [0,2,0,0,0,0|0,0,2]=4 383 B8R0.20 CCC(NC)C(=O)OC 7a_106832991635_100000742303 [0,2,0,0,0,0|0,0,2]=4 384 B8R0.20 CNC(C=O)C(=O)OC 34a_100102657272_100000046368 [0,2,0,0,0,0|1,0,0]=3 385 B8R0.20 CNC(CO)C(=O)OC 34a_100102657272_100012276630 [0,2,0,0,0,0|1,0,1]=4 386 B8R0.20 CNC(OC)C(=O)OC 34a_100102657272_100000101307 [0,2,0,0,0,0|1,0,1]=4 387 B8R0.20 COC(=O)C(C=O)OC 34a_100138415774_100000046368 [0,2,0,0,0,0|2,0,0]=4 388 B8R0.20 COC(=O)C(C=O)SC 62a_100000046368_200000210301 [0,2,0,0,0,0|2,0,0]=4 389 B8R0.20 COC(=O)C(C=O)SC 62a_200000210301_100000046368 [0,2,0,0,0,0|2,0,0]=4 390 B8R0.20 COC(=O)C(C=O)S[13CH3] 62a_100000046368_200025704644 [0,2,0,0,0,0|2,0,0]=4 391 B8R0.20 COC(=O)C(C=O)S[13CH3] 62a_200025704644_100000046368 [0,2,0,0,0,0|2,0,0]=4 392 B8R0.20 COC(=O)C(CN)OC 34a_100000695228_200000210301 [0,2,0,0,0,0|1,0,1]=4 393 B8R0.20 COC(=O)C(CN)O[13CH3] 34a_100000695228_200025704644 [0,2,0,0,0,0|1,0,1]=4 394 B8R0.36 CCC(C)(NC)C(=O)O 269956a_100025756313_200000210301 [0,2,0,0,0,0|0,0,2]=4 395 B8R0.36 CCC(C)(N[13CH3])C(=O)O 269956a_100025756313_200025704644 [0,2,0,0,0,0|0,0,2]=4 396 B8R0.37 C=C(Cl)C(C)(C)C(=O)C 1458a_100000049003_200000210301 [0,2,0,0,0,0|2,0,0]=4 397 B8R0.37 C=C(Cl)C(C)(C)C(=O)[13CH3] 1458a_100000049003_200025704644 [0,2,0,0,0,0|2,0,0]=4 398 B8R0.18 CC(C)[C@@H](N[13CH3])C(=O)O 269956a_100000745019_200025704644 [0,2,0,0,0,0|0,0,2]=4 399 B8R0.18 CC(O)C(N[13CH3])C(=O)O 269956a_100000185852_200025704644 [0,2,0,0,0,0|0,0,2]=4 400 B8R0.18 CN(C)[C@@H](CO)C(=O)O 269956a_100015362447_200000210301 [0,2,0,0,0,0|1,0,1]=4 401 B8R0.18 CN([13CH3])[C@@H](CO)C(=O)O 269956a_100015362447_200025704644 [0,2,0,0,0,0|1,0,1]=4 402 B8R0.18 CNC(C(=O)N)C(=O)N 2230a_100000025885_200000210301 [0,2,0,0,0,0|2,0,0]=4 403 B8R0.18 CNC(C(=O)O)C(C)O 269956a_100000185852_200000210301 [0,2,0,0,0,0|0,0,2]=4 404 B8R0.18 CN[C@@H](C(=O)O)C(C)C 269956a_100000745019_200000210301 [0,2,0,0,0,0|0,0,2]=4 405 B8R0.18 [13CH3]NC(C(=O)N)C(=O)N 2230a_100000025885_200025704644 [0,2,0,0,0,0|2,0,0]=4 406 B6R1.2 Oc1ccco1 271570a_203496583355_100009814098 [1,0,0,1,0,0|0,0,2]=4 407 B6R1.2 Oc1cccs1 271570a_203496583355_100011215356 [1,0,0,1,0,0|0,1,1]=4 408 B6R1.2 Oc1ncc[nH]1 271570a_203496583355_100025796157 [1,0,0,1,0,0|2,0,0]=4 409 B6R1.2 Oc1ncco1 271570a_203496583355_100011787736 [1,0,0,1,0,0|1,0,1]=4 410 B6R1.2 Oc1nccs1 271570a_203496583355_100000211983 [1,0,0,1,0,0|1,1,0]=4 411 B8R1.4 Nc1cccc(c1)O 271570a_203496583355_100000210019 [0,0,0,1,0,1|1,0,1]=4 412 B8R1.4 Nc1cccc(n1)O 271570a_203496583355_100000740741 [0,0,0,1,0,1|1,0,1]=4 413 B8R1.4 Nc1ccnc(c1)O 271570a_203496583355_100009814236 [0,0,0,1,0,1|1,0,1]=4 414 B8R1.4 Nc1ccnc(n1)O 271570a_203496583355_100000757536 [0,0,0,1,0,1|1,0,1]=4 415 B8R1.5 Nc1ccccc1O 271570a_203496583355_100000210017 [0,1,0,1,0,0|1,0,1]=4 416 B8R1.5 Nc1cccnc1O 271570a_203496583355_100000688686 [0,1,0,1,0,0|1,0,1]=4 417 B8R1.5 Nc1ccncc1O 271570a_203496583355_100000047001 [0,1,0,1,0,0|1,0,1]=4 418 B8R1.5 Nc1cnccc1O 271570a_203496583355_100009815883 [0,1,0,1,0,0|1,0,1]=4 419 B8R1.5 Nc1cncnc1O 271570a_203496583355_100000709731 [0,1,0,1,0,0|1,0,1]=4 420 B8R1.5 Nc1ncccc1O 271570a_203496583355_100000045569 [0,1,0,1,0,0|1,0,1]=4 421 B8R1.5 Nc1nccnc1O 271570a_203496583355_100000747729 [0,1,0,1,0,0|1,0,1]=4 422 B8R1.7 CC(=O)C1CC=CC1 1458a_100000759439_200000210301 [0,1,0,1,0,0|2,0,0]=4 423 B8R1.7 [13CH3]C(=O)C1CC=CC1 1458a_100000759439_200025704644 [0,1,0,1,0,0|2,0,0]=4 424 B8R1.23 C=C1CC(C1)C(=O)C 1458a_100000065620_200000210301 [0,1,0,1,0,0|2,0,0]=4 425 B8R1.23 C=C1CC(C1)C(=O)[13CH3] 1458a_100000065620_200025704644 [0,1,0,1,0,0|2,0,0]=4 426 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,1,0,1,0,0|1,0,1]=4 427 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,1,0,1,0,0|1,0,1]=4 428 B8R1.11 CNC1CCOC1=O 2230a_106832991635_100000211211 [0,1,0,1,0,0|0,0,2]=4 429 B8R1.11 CNC1CCOC1=O 34a_100102657272_100000211211 [0,1,0,1,0,0|0,0,2]=4 430 B8R1.11 CNC1CCOC1=O 7a_106832991635_100000211211 [0,1,0,1,0,0|0,0,2]=4 431 B8R1.11 NCc1ccsc1O 271570a_203496583355_100000727803 [0,1,0,1,0,0|0,1,1]=4 432 B8R1.11 O=Cc1occc1O 271570a_203496583355_100000756499 [0,1,0,1,0,0|1,0,1]=4 433 B8R1.63 CNC1(CC1)C(=O)O 269956a_100000746478_200000210301 [0,1,0,1,0,0|0,0,2]=4 434 B8R1.63 [13CH3]NC1(CC1)C(=O)O 269956a_100000746478_200025704644 [0,1,0,1,0,0|0,0,2]=4 435 B8R0.9 C=CC(C)NCC(=O)O 269956a_100016091260_100011215867 [0,0,0,0,0,2|1,0,0]=3 436 B8R0.9 C=CC(C)OCC(=O)N 34a_100000695699_100000187820 [0,0,0,0,0,2|2,0,0]=4 437 B8R0.9 C=CC(C)OCC(=O)[O-] 34a_100000695699_100020667443 [0,0,0,0,0,2|1,0,1]=4 438 B8R0.9 C=CC(C)SCC(=O)N 62a_100011215867_100000747473 [0,0,0,0,0,2|2,0,0]=4 439 B8R0.9 C=CC(C)SCC(=O)[O-] 62a_100011215867_100020667443 [0,0,0,0,0,2|1,0,1]=4