0 B9R0.58 CC(=O)CC(C)(C)OCF 7a_100000210262_100015361967 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.58 CC(=O)NC(C)(C)CCO 240690a_100000763138_100015343762 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.58 CC(=O)NC(C)(C)CCO 527a_100000763138_100103153847 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.58 CC(C)(CC(=O)O)NCF 269956a_100000755897_100015361967 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.58 CCCC(C)(O)CC(=O)C 1458a_100011667670_200000210301 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.58 CCCC(C)(O)CC(=O)[13CH3] 1458a_100011667670_200025704644 [0,0,0,0,0,0|2,0,0]=2 6 B9R0.58 CCNC(C)(C)CC(=O)N 2230a_100000763158_100000210202 [0,0,0,0,0,0|4,0,0]=4 7 B9R0.58 CCNC(C)(C)CC(=O)O 269956a_100000755897_100000210202 [0,0,0,0,0,0|3,0,0]=3 8 B9R0.58 CCOC(C)(C)CC(=O)C 7a_100000210262_100000210202 [0,0,0,0,0,0|4,0,0]=4 9 B8R0.5 C#CCN(C)CC(=O)O 269956a_100000746989_100000184674 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.5 C#CCN(C)CC(=O)O 269956a_100011236498_200000210301 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.5 C#CCN([13CH3])CC(=O)O 269956a_100011236498_200025704644 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.5 C=C(C)CN(C)CCO 2230a_100000210263_100000748629 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.5 C=C(C)CN(C)CCO 2230a_100000225649_100000211926 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.5 C=C(C)CN(C)CCO 269982a_100000210263_100000748629 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.5 C=C(C)CN(C)CCO 269982a_100000225649_100000211926 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.5 C=C(F)CN(C)CCO 2230a_100000210263_100009893438 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.5 C=C(F)CN(C)CCO 269982a_100000210263_100009893438 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [1,0,0,0,0,0|2,0,1]=4 21 B8R0.5 CC(=O)N[C@H](C)CCO 240690a_100000706166_100015343762 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.5 CC(=O)N[C@H](C)CCO 527a_100000706166_100103153847 [1,0,0,0,0,0|2,0,0]=3 23 B8R0.5 CC(O)CN(C)CCO 2230a_100000210263_100011218427 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.5 CC(O)CN(C)CCO 2230a_100000227577_100000211926 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.5 CC(O)CN(C)CCO 2230a_100000731851_200000210301 [1,0,0,0,0,0|2,0,1]=4 26 B8R0.5 CC(O)CN(C)CCO 269982a_100000210263_100011218427 [1,0,0,0,0,0|2,0,1]=4 27 B8R0.5 CC(O)CN(C)CCO 269982a_100000227577_100000211926 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.5 CC(O)CN(C)CCO 269982a_100000731851_200000210301 [1,0,0,0,0,0|2,0,1]=4 29 B8R0.5 CC(O)CN([13CH3])CCO 2230a_100000731851_200025704644 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.5 CC(O)CN([13CH3])CCO 269982a_100000731851_200025704644 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.5 CCCC(C)CC(=O)C 1458a_100000070787_100011216630 [1,0,0,0,0,0|2,0,0]=3 32 B8R0.5 CCCC(C)CC(=O)C 1458a_100000748435_200000210301 [1,0,0,0,0,0|2,0,0]=3 33 B8R0.5 CCCC(C)CC(=O)[13CH3] 1458a_100000748435_200025704644 [1,0,0,0,0,0|2,0,0]=3 34 B8R0.5 CCCC(C)NC(=O)C 11a_100000741246_100015343762 [1,0,0,0,0,0|3,0,0]=4 35 B8R0.5 CCCC(C)NC(=O)C 1626a_100000741246_100015343762 [1,0,0,0,0,0|3,0,0]=4 36 B8R0.5 CCCC(C)NC(=O)C 240690a_100000741246_100015343762 [1,0,0,0,0,0|3,0,0]=4 37 B8R0.5 CCCC(C)NC(=O)C 527a_100000741246_100103153847 [1,0,0,0,0,0|3,0,0]=4 38 B8R0.5 CCCN(C)CC(=O)N 2230a_100000739694_100000210303 [1,0,0,0,0,0|3,0,0]=4 39 B8R0.5 CCCN(C)CC(=O)N 2230a_100000747261_100000747473 [1,0,0,0,0,0|3,0,0]=4 40 B8R0.5 CCCN(C)CC(=O)N 269982a_100000747261_100000187820 [1,0,0,0,0,0|3,0,0]=4 41 B8R0.5 CCCN(C)CC(=O)O 269956a_100000746989_100000210207 [1,0,0,0,0,0|2,0,0]=3 42 B8R0.5 CCCN(C)CC(=O)[O-] 269982a_100000747261_100020667443 [1,0,0,0,0,0|2,0,1]=4 43 B8R0.5 CCSC(C)CC(=O)C 1458a_200011311441_200000210301 [1,0,0,0,0,0|3,0,0]=4 44 B8R0.5 CCSC(C)CC(=O)[13CH3] 1458a_200011311441_200025704644 [1,0,0,0,0,0|3,0,0]=4 45 B8R0.5 CN(CC#N)CC(=O)O 269956a_100000746989_100011215382 [1,0,0,0,0,0|2,0,1]=4 46 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [1,0,0,0,0,0|1,0,2]=4 47 B8R0.5 CN(CCF)CC(=O)N 2230a_100000739694_100011217306 [1,0,0,0,0,0|3,0,0]=4 48 B8R0.5 CN(CCF)CC(=O)O 269956a_100000746989_100011217306 [1,0,0,0,0,0|2,0,0]=3 49 B8R0.5 CN(CCO)CC(=O)N 2230a_100000210263_100000747473 [1,0,0,0,0,0|2,0,0]=3 50 B8R0.5 CN(CCO)CC(=O)N 2230a_100000739694_100000211926 [1,0,0,0,0,0|2,0,0]=3 51 B8R0.5 CN(CCO)CC(=O)N 269982a_100000210263_100000187820 [1,0,0,0,0,0|2,0,0]=3 52 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [1,0,0,0,0,0|1,0,0]=2 53 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [1,0,0,0,0,0|1,0,0]=2 54 B8R0.5 CN(CCO)CC(=O)[O-] 269982a_100000210263_100020667443 [1,0,0,0,0,0|1,0,1]=3 55 B8R0.5 CN(CCO)C[N+](=O)[O-] 269982a_100000210263_100000761209 [1,0,0,0,0,0|2,0,1]=4 56 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [1,0,0,0,0,0|2,0,0]=3 57 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [1,0,0,0,0,0|3,0,0]=4 58 B8R0.5 CSCN(C)CC(=O)O 269956a_100000746989_100011218213 [1,0,0,0,0,0|3,0,0]=4 59 B8R0.5 C[C@@H](O)CN(C)CCO 2230a_100000210263_100009817552 [1,0,0,0,0,0|2,0,1]=4 60 B8R0.5 C[C@@H](O)CN(C)CCO 269982a_100000210263_100009817552 [1,0,0,0,0,0|2,0,1]=4 61 B8R0.5 NC(=O)CC(=O)CCO 1458a_100011216618_100000187820 [1,0,0,0,0,0|1,0,2]=4 62 B8R0.5 NC(=O)CC(=O)CCO 1458a_100134613110_100000211926 [1,0,0,0,0,0|1,0,2]=4 63 B8R0.5 O=C([O-])CC(=O)CCO 1458a_100011216618_100020667443 [1,0,0,0,0,0|0,0,3]=4 64 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [1,0,0,0,0,0|1,0,0]=2 65 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [1,0,0,0,0,0|2,0,0]=3 66 B8R0.34 CC(=O)CC(C)(C)O[13CH3] 7a_100000210262_200025704644 [1,0,0,0,0,0|3,0,0]=4 67 B8R0.34 CC(=O)NC(C)(C)CO 240690a_100000210608_100015343762 [1,0,0,0,0,0|3,0,0]=4 68 B8R0.34 CC(=O)NC(C)(C)CO 527a_100020618417_100103153847 [1,0,0,0,0,0|3,0,0]=4 69 B8R0.34 CC(C)(CC(=O)N)N[13CH3] 2230a_100000763158_200025704644 [1,0,0,0,0,0|3,0,0]=4 70 B8R0.34 CC(C)(CC(=O)O)N[13CH3] 269956a_100000755897_200025704644 [1,0,0,0,0,0|2,0,0]=3 71 B8R0.34 CCC(C)(C)CC(=O)C 1458a_200000763500_200000210301 [1,0,0,0,0,0|2,0,0]=3 72 B8R0.34 CCC(C)(C)CC(=O)[13CH3] 1458a_200000763500_200025704644 [1,0,0,0,0,0|2,0,0]=3 73 B8R0.34 CCC(C)(C)NC(=O)C 11a_100000211385_100015343762 [1,0,0,0,0,0|3,0,0]=4 74 B8R0.34 CCC(C)(C)NC(=O)C 1626a_100000211385_100015343762 [1,0,0,0,0,0|3,0,0]=4 75 B8R0.34 CCC(C)(C)NC(=O)C 240690a_100000211385_100015343762 [1,0,0,0,0,0|3,0,0]=4 76 B8R0.34 CCC(C)(C)NC(=O)C 527a_100000211385_100103153847 [1,0,0,0,0,0|3,0,0]=4 77 B8R0.34 CCC(C)(O)CC(=O)C 1458a_200011219800_200000210301 [1,0,0,0,0,0|1,0,0]=2 78 B8R0.34 CCC(C)(O)CC(=O)[13CH3] 1458a_200011219800_200025704644 [1,0,0,0,0,0|1,0,0]=2 79 B8R0.34 CNC(C)(C)CC(=O)N 2230a_100000763158_200000210301 [1,0,0,0,0,0|3,0,0]=4 80 B8R0.34 CNC(C)(C)CC(=O)O 269956a_100000755897_200000210301 [1,0,0,0,0,0|2,0,0]=3 81 B8R0.34 COC(C)(C)CC(=O)C 7a_100000210262_200000210301 [1,0,0,0,0,0|3,0,0]=4 82 B10R0.122 C#CCNC(C)(C)CC(=O)O 269956a_100000755897_100000184674 [0,1,0,0,0,0|2,0,1]=4 83 B10R0.122 C=CCNC(C)(C)CC(=O)O 269956a_100000755897_100000210623 [0,1,0,0,0,0|2,0,1]=4 84 B10R0.122 CC(=O)CC(C)(C)OCCF 7a_100000210262_100011217306 [0,1,0,0,0,0|3,0,0]=4 85 B10R0.122 CC(=O)CC(C)(C)OCCO 7a_100000210262_100000211926 [0,1,0,0,0,0|2,0,0]=3 86 B10R0.122 CC(C)(CC(=O)N)NCCF 2230a_100000763158_100011217306 [0,1,0,0,0,0|3,0,0]=4 87 B10R0.122 CC(C)(CC(=O)N)NCCO 2230a_100000763158_100000211926 [0,1,0,0,0,0|2,0,0]=3 88 B10R0.122 CC(C)(CC(=O)O)NCC#N 269956a_100000755897_100011215382 [0,1,0,0,0,0|2,0,1]=4 89 B10R0.122 CC(C)(CC(=O)O)NCC=O 269956a_100000755897_200015260668 [0,1,0,0,0,0|1,0,2]=4 90 B10R0.122 CC(C)(CC(=O)O)NCCF 269956a_100000755897_100011217306 [0,1,0,0,0,0|2,0,0]=3 91 B10R0.122 CC(C)(CC(=O)O)NCCO 269956a_100000755897_100000211926 [0,1,0,0,0,0|1,0,0]=2 92 B10R0.122 CCCNC(C)(C)CC(=O)N 2230a_100000763158_100000210303 [0,1,0,0,0,0|3,0,0]=4 93 B10R0.122 CCCNC(C)(C)CC(=O)O 269956a_100000755897_100000210207 [0,1,0,0,0,0|2,0,0]=3 94 B10R0.122 CCCOC(C)(C)CC(=O)C 7a_100000210262_100000210303 [0,1,0,0,0,0|3,0,0]=4 95 B10R0.122 COCNC(C)(C)CC(=O)N 2230a_100000763158_100000766300 [0,1,0,0,0,0|3,0,0]=4 96 B10R0.122 COCNC(C)(C)CC(=O)O 269956a_100000755897_100000766300 [0,1,0,0,0,0|2,0,0]=3 97 B10R0.122 CSCNC(C)(C)CC(=O)O 269956a_100000755897_100011218213 [0,1,0,0,0,0|2,1,0]=4 98 B10R0.148 C=CC(=O)NC(C)(C)CCO 240690a_100000763138_200121576911 [0,1,0,0,0,0|3,0,0]=4 99 B10R0.148 CC(C)(CCO)NC(=O)CO 240690a_100000763138_100000210174 [0,1,0,0,0,0|2,0,0]=3 100 B10R0.148 CC(C)(CCO)NC(=O)CO 527a_100000763138_100000210174 [0,1,0,0,0,0|2,0,0]=3 101 B10R0.148 CCC(=O)NC(C)(C)CCO 240690a_100000763138_100000210414 [0,1,0,0,0,0|3,0,0]=4 102 B10R0.148 CCC(=O)NC(C)(C)CCO 527a_100000763138_100000210414 [0,1,0,0,0,0|3,0,0]=4 103 B10R0.148 CCCC(C)(O)CC(=O)CC 1458a_100011667670_100000210202 [0,1,0,0,0,0|2,0,0]=3 104 B10R0.148 CCCC(C)(O)CC(=O)CF 1458a_100011667670_100015361967 [0,1,0,0,0,0|2,0,0]=3 105 B10R0.148 CCCC(C)(O)CC(=O)NC 240690a_100102657272_100011667670 [0,1,0,0,0,0|2,0,0]=3 106 B10R0.148 CCCC(C)(O)CC(=O)NC 527a_100102657272_100011667670 [0,1,0,0,0,0|2,0,0]=3 107 B10R0.148 CCOC(C)(C)CC(=O)OC 7a_100015205050_100000210202 [0,1,0,0,0,0|3,0,0]=4 108 B10R0.148 CNC(=O)NC(C)(C)CCO 2708a_100102657272_100000763138 [0,1,0,0,0,0|3,0,0]=4 109 B10R0.148 CNC(=O)NC(C)(C)CCO 273464a_100000763138_100102657272 [0,1,0,0,0,0|3,0,0]=4 110 B10R0.148 CNC(=O)NC(C)(C)CCO 273464a_100102657272_100000763138 [0,1,0,0,0,0|3,0,0]=4 111 B10R0.148 CNC(=O)NC(C)(C)CCO 512a_100000763138_100102657272 [0,1,0,0,0,0|3,0,0]=4 112 B10R0.148 COC(=O)CC(C)(C)OCF 7a_100015205050_100015361967 [0,1,0,0,0,0|3,0,0]=4 113 B10R0.165 CC(C)NC(C)(C)CC(=O)O 269956a_100000755897_100000210206 [0,1,0,0,0,0|3,0,0]=4 114 B10R1.370 CC(=O)CC1(OCCO1)C 1458a_100000137474_200000210301 [0,0,0,1,0,0|3,0,0]=4 115 B10R1.370 CC(=O)NC1(CCOC1)C 11a_100000693475_100015343762 [0,0,0,1,0,0|3,0,0]=4 116 B10R1.370 CC(=O)NC1(CCOC1)C 1626a_100000693475_100015343762 [0,0,0,1,0,0|3,0,0]=4 117 B10R1.370 CC(=O)NC1(CCOC1)C 240690a_100000693475_100015343762 [0,0,0,1,0,0|3,0,0]=4 118 B10R1.370 CC(=O)NC1(CCOC1)C 527a_100000693475_100103153847 [0,0,0,1,0,0|3,0,0]=4 119 B10R1.370 CC1(OCCO1)CC(=O)[13CH3] 1458a_100000137474_200025704644 [0,0,0,1,0,0|3,0,0]=4 120 B10R1.394 CNCC1(CC1)CC(=O)O 269956a_100020588786_200000210301 [0,0,0,1,0,0|3,0,0]=4 121 B10R1.394 [13CH3]NCC1(CC1)CC(=O)O 269956a_100020588786_200025704644 [0,0,0,1,0,0|3,0,0]=4 122 B8R0.12 CC(C)(CN[13CH3])C(=O)O 269956a_100000693527_200025704644 [0,0,0,0,1,0|3,0,0]=4 123 B8R0.12 CCCC(C)(C)C(=O)C 1458a_100011215034_200000210301 [0,0,0,0,1,0|3,0,0]=4 124 B8R0.12 CCCC(C)(C)C(=O)[13CH3] 1458a_100011215034_200025704644 [0,0,0,0,1,0|3,0,0]=4 125 B8R0.12 CNCC(C)(C)C(=O)O 269956a_100000693527_200000210301 [0,0,0,0,1,0|3,0,0]=4 126 B10R0.105 CC(C)(CCBr)OCC(=O)N 7a_100000702414_100000187820 [0,0,0,0,0,1|3,0,0]=4 127 B10R0.105 CCCC(C)(C)OCC(=O)N 7a_100000748436_100000187820 [0,0,0,0,0,1|3,0,0]=4 128 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [2,0,0,0,0,0|1,0,0]=3 129 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [2,0,0,0,0,0|2,0,0]=4 130 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [2,0,0,0,0,0|2,0,0]=4 131 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [2,0,0,0,0,0|1,0,0]=3 132 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [2,0,0,0,0,0|1,0,0]=3 133 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [2,0,0,0,0,0|1,0,0]=3 134 B7R0.2 CCC(C)NC(=O)C 11a_100000209981_100015343762 [2,0,0,0,0,0|2,0,0]=4 135 B7R0.2 CCC(C)NC(=O)C 1626a_100000209981_100015343762 [2,0,0,0,0,0|2,0,0]=4 136 B7R0.2 CCC(C)NC(=O)C 240690a_100000209981_100015343762 [2,0,0,0,0,0|2,0,0]=4 137 B7R0.2 CCC(C)NC(=O)C 527a_100000209981_100103153847 [2,0,0,0,0,0|2,0,0]=4 138 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [2,0,0,0,0,0|1,0,0]=3 139 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [2,0,0,0,0,0|1,0,0]=3 140 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [2,0,0,0,0,0|1,0,0]=3 141 B7R0.2 CCN(C)CC(=O)C 1458a_100116209913_200000210301 [2,0,0,0,0,0|2,0,0]=4 142 B7R0.2 CCN(C)CC(=O)N 2230a_100000225621_100000747473 [2,0,0,0,0,0|2,0,0]=4 143 B7R0.2 CCN(C)CC(=O)N 2230a_100000739694_100000210202 [2,0,0,0,0,0|2,0,0]=4 144 B7R0.2 CCN(C)CC(=O)N 269982a_100000225621_100000187820 [2,0,0,0,0,0|2,0,0]=4 145 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [2,0,0,0,0,0|1,0,0]=3 146 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [2,0,0,0,0,0|1,0,0]=3 147 B7R0.2 CCN(C)CC(=O)[13CH3] 1458a_100116209913_200025704644 [2,0,0,0,0,0|2,0,0]=4 148 B7R0.2 CCN(C)CC(=O)[O-] 269982a_100000225621_100020667443 [2,0,0,0,0,0|1,0,1]=4 149 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [2,0,0,0,0,0|1,0,0]=3 150 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [2,0,0,0,0,0|1,0,0]=3 151 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [2,0,0,0,0,0|2,0,0]=4 152 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [2,0,0,0,0,0|1,0,1]=4 153 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [2,0,0,0,0,0|1,0,1]=4 154 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [2,0,0,0,0,0|2,0,0]=4 155 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [2,0,0,0,0,0|1,0,0]=3 156 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [2,0,0,0,0,0|1,0,0]=3 157 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [2,0,0,0,0,0|2,0,0]=4 158 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [2,0,0,0,0,0|2,0,0]=4 159 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [2,0,0,0,0,0|2,0,0]=4 160 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [2,0,0,0,0,0|2,0,0]=4 161 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [2,0,0,0,0,0|2,0,0]=4 162 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [2,0,0,0,0,0|2,0,0]=4 163 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [2,0,0,0,0,0|2,0,0]=4 164 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [2,0,0,0,0,0|2,0,0]=4 165 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [2,0,0,0,0,0|2,0,0]=4 166 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [2,0,0,0,0,0|2,0,0]=4 167 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [2,0,0,0,0,0|2,0,0]=4 168 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [2,0,0,0,0,0|2,0,0]=4 169 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [2,0,0,0,0,0|2,0,0]=4 170 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [2,0,0,0,0,0|2,0,0]=4 171 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [2,0,0,0,0,0|1,0,0]=3 172 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [2,0,0,0,0,0|1,0,1]=4 173 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [2,0,0,0,0,0|1,0,1]=4 174 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [2,0,0,0,0,0|1,0,1]=4 175 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [2,0,0,0,0,0|1,0,0]=3 176 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [2,0,0,0,0,0|2,0,0]=4 177 B7R0.7 C=CCN(C)CCO 2230a_100000210263_100000210623 [2,0,0,0,0,0|2,0,0]=4 178 B7R0.7 C=CCN(C)CCO 2230a_100000225617_100000211926 [2,0,0,0,0,0|2,0,0]=4 179 B7R0.7 C=CCN(C)CCO 269982a_100000210263_100000210623 [2,0,0,0,0,0|2,0,0]=4 180 B7R0.7 C=CCN(C)CCO 269982a_100000225617_100000211926 [2,0,0,0,0,0|2,0,0]=4 181 B7R0.7 CCCN(C)CC=O 2230a_100000747261_200015260668 [2,0,0,0,0,0|2,0,0]=4 182 B7R0.7 CCCN(C)CC=O 269982a_100000747261_200015260668 [2,0,0,0,0,0|2,0,0]=4 183 B7R0.7 CN(CC=O)CCO 2230a_100000210263_200015260668 [2,0,0,0,0,0|1,0,0]=3 184 B7R0.7 CN(CC=O)CCO 269982a_100000210263_200015260668 [2,0,0,0,0,0|1,0,0]=3 185 B7R0.7 CN(CCO)CCO 2230a_100000210263_100000211926 [2,0,0,0,0,0|1,0,1]=4 186 B7R0.7 CN(CCO)CCO 2230a_100000210587_200000210301 [2,0,0,0,0,0|1,0,1]=4 187 B7R0.7 CN(CCO)CCO 269982a_100000210263_100000211926 [2,0,0,0,0,0|1,0,1]=4 188 B7R0.7 CN(CCO)CCO 269982a_100000210587_200000210301 [2,0,0,0,0,0|1,0,1]=4 189 B7R0.7 [13CH3]N(CCO)CCO 2230a_100000210587_200025704644 [2,0,0,0,0,0|1,0,1]=4 190 B7R0.7 [13CH3]N(CCO)CCO 269982a_100000210587_200025704644 [2,0,0,0,0,0|1,0,1]=4 191 B7R0.9 CC(=O)CC(C)(C)C 1458a_100000211214_200000210301 [2,0,0,0,0,0|2,0,0]=4 192 B7R0.9 CC(=O)CC(C)(C)O 1458a_100000693243_200000210301 [2,0,0,0,0,0|1,0,0]=3 193 B7R0.9 CC(C)(C)CC(=O)[13CH3] 1458a_100000211214_200025704644 [2,0,0,0,0,0|2,0,0]=4 194 B7R0.9 CC(C)(O)CC(=O)[13CH3] 1458a_100000693243_200025704644 [2,0,0,0,0,0|1,0,0]=3 195 B9R0.4 C#CCCN(C)CC(=O)O 269956a_100000746989_100000688953 [1,1,0,0,0,0|2,0,0]=4 196 B9R0.4 C=CCCN(C)CC(=O)O 269956a_100000746989_100000754431 [1,1,0,0,0,0|2,0,0]=4 197 B9R0.4 CC(=O)OC(C)SCCO 62a_100000211926_100009818208 [1,1,0,0,0,0|2,0,0]=4 198 B9R0.4 CC(=O)OC(C)SCCO 62a_100009818208_100000211926 [1,1,0,0,0,0|2,0,0]=4 199 B9R0.4 CCCCN(C)CC(=O)O 269956a_100000746989_100000210211 [1,1,0,0,0,0|2,0,0]=4 200 B9R0.4 CCNCC(O)CC(=O)O 269956a_100011218706_100000210202 [1,1,0,0,0,0|1,0,0]=3 201 B9R0.4 CCOCN(C)CC(=O)O 269956a_100000746989_100000739092 [1,1,0,0,0,0|2,0,0]=4 202 B9R0.4 CN(CCC#N)CC(=O)O 269956a_100000746989_100011215226 [1,1,0,0,0,0|2,0,0]=4 203 B9R0.4 CN(CCC#N)CC(=O)O 269956a_100011218032_200000210301 [1,1,0,0,0,0|2,0,0]=4 204 B9R0.4 CN(CCCF)CC(=O)O 269956a_100000746989_100011934791 [1,1,0,0,0,0|2,0,0]=4 205 B9R0.4 CN(CCCO)CC(=O)N 2230a_100000213112_100000747473 [1,1,0,0,0,0|2,0,0]=4 206 B9R0.4 CN(CCCO)CC(=O)N 2230a_100000739694_100000230001 [1,1,0,0,0,0|2,0,0]=4 207 B9R0.4 CN(CCCO)CC(=O)N 269982a_100000213112_100000187820 [1,1,0,0,0,0|2,0,0]=4 208 B9R0.4 CN(CCCO)CC(=O)O 269956a_100000746989_100011215043 [1,1,0,0,0,0|1,0,0]=3 209 B9R0.4 CN(CCCO)CC(=O)[O-] 269982a_100000213112_100020667443 [1,1,0,0,0,0|1,0,1]=4 210 B9R0.4 COCCN(C)CC(=O)N 2230a_100000739694_100011201679 [1,1,0,0,0,0|2,0,0]=4 211 B9R0.4 COCCN(C)CC(=O)N 2230a_100000743101_100000747473 [1,1,0,0,0,0|2,0,0]=4 212 B9R0.4 COCCN(C)CC(=O)N 269982a_100000743101_100000187820 [1,1,0,0,0,0|2,0,0]=4 213 B9R0.4 COCCN(C)CC(=O)O 269956a_100000746989_100000233755 [1,1,0,0,0,0|1,0,0]=3 214 B9R0.4 COCCN(C)CC(=O)[O-] 269982a_100000743101_100020667443 [1,1,0,0,0,0|1,0,1]=4 215 B9R0.4 CSCCN(C)CC(=O)O 269956a_100000746989_100000212216 [1,1,0,0,0,0|1,1,0]=4 216 B9R0.4 O=C(O)CC(O)CNCF 269956a_100011218706_100015361967 [1,1,0,0,0,0|1,0,0]=3 217 B9R0.4 [13CH3]N(CCC#N)CC(=O)O 269956a_100011218032_200025704644 [1,1,0,0,0,0|2,0,0]=4 218 B9R0.6 CC(=O)C(C)N(C)CCO 2230a_100000210263_100009814033 [1,1,0,0,0,0|2,0,0]=4 219 B9R0.6 CC(=O)C(C)N(C)CCO 269982a_100000210263_100009814033 [1,1,0,0,0,0|2,0,0]=4 220 B9R0.6 CC(=O)N(C)C(C)CCO 240690a_100000731037_100015343762 [1,1,0,0,0,0|2,0,0]=4 221 B9R0.6 CC(=O)N(C)C(C)CCO 527a_100000731037_100103153847 [1,1,0,0,0,0|2,0,0]=4 222 B9R0.6 CC(C(=O)N)N(C)CCO 2230a_100000210263_100000702099 [1,1,0,0,0,0|2,0,0]=4 223 B9R0.6 CC(C(=O)N)N(C)CCO 269982a_100000210263_100000184083 [1,1,0,0,0,0|2,0,0]=4 224 B9R0.6 CC(C(=O)O)N(C)CCF 269956a_100000749554_100011217306 [1,1,0,0,0,0|2,0,0]=4 225 B9R0.6 CC(C(=O)O)N(C)CCO 269956a_100000749554_100000211926 [1,1,0,0,0,0|1,0,0]=3 226 B9R0.6 CC(C(=O)O)N(C)CCO 269956a_100011300695_200000210301 [1,1,0,0,0,0|1,0,0]=3 227 B9R0.6 CC(C(=O)O)N([13CH3])CCO 269956a_100011300695_200025704644 [1,1,0,0,0,0|1,0,0]=3 228 B9R0.6 CCCN(C)C(C)C(=O)O 269956a_100000749554_100000210207 [1,1,0,0,0,0|2,0,0]=4 229 B9R0.6 CN(CCO)C(F)C(=O)N 2230a_100000210263_100009813875 [1,1,0,0,0,0|2,0,0]=4 230 B9R0.6 CN(CCO)C(F)C(=O)N 269982a_100000210263_100009813875 [1,1,0,0,0,0|2,0,0]=4 231 B9R0.14 CCCN(CC)CC(=O)O 269956a_100000746405_100000210207 [1,1,0,0,0,0|2,0,0]=4 232 B9R0.14 CCN(CCF)CC(=O)O 269956a_100000746405_100011217306 [1,1,0,0,0,0|2,0,0]=4 233 B9R0.14 CCN(CCO)CC(=O)N 2230a_100000210973_100000747473 [1,1,0,0,0,0|2,0,0]=4 234 B9R0.14 CCN(CCO)CC(=O)N 269982a_100000210973_100000187820 [1,1,0,0,0,0|2,0,0]=4 235 B9R0.14 CCN(CCO)CC(=O)O 269956a_100000746405_100000211926 [1,1,0,0,0,0|1,0,0]=3 236 B9R0.14 CCN(CCO)CC(=O)O 269956a_100000747938_100000210202 [1,1,0,0,0,0|1,0,0]=3 237 B9R0.14 CCN(CCO)CC(=O)[O-] 269982a_100000210973_100020667443 [1,1,0,0,0,0|1,0,1]=4 238 B9R0.14 CCN[C@H](CC)CC(=O)O 269956a_100016995926_100000210202 [1,1,0,0,0,0|2,0,0]=4 239 B9R0.14 CCN[C@H](CO)CC(=O)O 269956a_100009816507_100000210202 [1,1,0,0,0,0|2,0,0]=4 240 B9R0.14 CC[C@H](CC(=O)O)NCF 269956a_100016995926_100015361967 [1,1,0,0,0,0|2,0,0]=4 241 B9R0.14 O=C(O)CN(CF)CCO 269956a_100000747938_100015361967 [1,1,0,0,0,0|1,0,0]=3 242 B9R0.14 O=C(O)C[C@@H](CO)NCF 269956a_100009816507_100015361967 [1,1,0,0,0,0|2,0,0]=4 243 B9R0.14 O=C([O-])CN(CO)CCO 269956a_100016989150_100000211926 [1,1,0,0,0,0|1,0,1]=4 244 B9R0.23 CC(CO)N(C)CC(=O)N 2230a_100000693034_100000747473 [1,1,0,0,0,0|2,0,0]=4 245 B9R0.23 CC(CO)N(C)CC(=O)N 2230a_100000739694_100012180447 [1,1,0,0,0,0|2,0,0]=4 246 B9R0.23 CC(CO)N(C)CC(=O)N 269982a_100000693034_100000187820 [1,1,0,0,0,0|2,0,0]=4 247 B9R0.23 CC(CO)N(C)CC(=O)[O-] 269982a_100000693034_100020667443 [1,1,0,0,0,0|1,0,1]=4 248 B9R0.23 CCC(C)N(C)CC(=O)O 269956a_100000746989_100000758301 [1,1,0,0,0,0|2,0,0]=4 249 B9R0.23 C[C@H](CO)N(C)CC(=O)O 269956a_100000746989_100016084084 [1,1,0,0,0,0|1,0,0]=3 250 B9R0.34 C#CC(=O)CC(C)CCC 1458a_100000211873_100011216630 [1,1,0,0,0,0|2,0,0]=4 251 B9R0.34 C=CC(=O)CC(C)CCC 1458a_100000185746_100011216630 [1,1,0,0,0,0|2,0,0]=4 252 B9R0.34 C=CC(=O)N[C@H](C)CCO 240690a_100000706166_200121576911 [1,1,0,0,0,0|2,0,0]=4 253 B9R0.34 CCC(=O)CN(C)CCO 269982a_100000210263_100000747405 [1,1,0,0,0,0|2,0,0]=4 254 B9R0.34 CCC(=O)N[C@H](C)CCO 240690a_100000706166_100000210414 [1,1,0,0,0,0|2,0,0]=4 255 B9R0.34 CCC(=O)N[C@H](C)CCO 527a_100000706166_100000210414 [1,1,0,0,0,0|2,0,0]=4 256 B9R0.34 CCCC(C)CC(=O)CC 1458a_100000210414_100011216630 [1,1,0,0,0,0|2,0,0]=4 257 B9R0.34 CCCC(C)CC(=O)CC 1458a_100000748435_100000210202 [1,1,0,0,0,0|2,0,0]=4 258 B9R0.34 CCCC(C)CC(=O)CF 1458a_100000748435_100015361967 [1,1,0,0,0,0|2,0,0]=4 259 B9R0.34 CCCC(C)CC(=O)CO 1458a_100000210174_100011216630 [1,1,0,0,0,0|1,0,0]=3 260 B9R0.34 CCCC(C)CC(=O)NC 11a_106832991635_100000748435 [1,1,0,0,0,0|2,0,0]=4 261 B9R0.34 CCCC(C)CC(=O)NC 1626a_100102657272_100000748435 [1,1,0,0,0,0|2,0,0]=4 262 B9R0.34 CCCC(C)CC(=O)NC 240690a_100102657272_100000748435 [1,1,0,0,0,0|2,0,0]=4 263 B9R0.34 CCCC(C)CC(=O)NC 527a_100102657272_100000748435 [1,1,0,0,0,0|2,0,0]=4 264 B9R0.34 CCCC(C)NC(=O)CO 240690a_100000741246_100000210174 [1,1,0,0,0,0|2,0,0]=4 265 B9R0.34 CCCC(C)NC(=O)CO 527a_100000741246_100000210174 [1,1,0,0,0,0|2,0,0]=4 266 B9R0.34 CCCN(C)CC(=O)OC 2230a_100000198492_100000210303 [1,1,0,0,0,0|2,0,0]=4 267 B9R0.34 CCCN(C)CC(=O)OC 2230a_100000747261_100000747449 [1,1,0,0,0,0|2,0,0]=4 268 B9R0.34 CCCN(C)CC(=O)OC 269982a_100000747261_100000747449 [1,1,0,0,0,0|2,0,0]=4 269 B9R0.34 CCNC(C)CC(=O)OC 2230a_100015525214_100009817358 [1,1,0,0,0,0|2,0,0]=4 270 B9R0.34 CCOC(C)CC(=O)OC 34a_100121572206_100009817358 [1,1,0,0,0,0|2,0,0]=4 271 B9R0.34 CCSC(C)CC(=O)OC 62a_100000210202_100009817358 [1,1,0,0,0,0|2,0,0]=4 272 B9R0.34 CCSC(C)CC(=O)OC 62a_100009817358_100000210202 [1,1,0,0,0,0|2,0,0]=4 273 B9R0.34 CNC(=O)CN(C)CCO 2230a_100000189611_100000211926 [1,1,0,0,0,0|2,0,0]=4 274 B9R0.34 CNC(=O)CN(C)CCO 2230a_100000210263_100000183359 [1,1,0,0,0,0|2,0,0]=4 275 B9R0.34 CNC(=O)CN(C)CCO 269982a_100000210263_100000183359 [1,1,0,0,0,0|2,0,0]=4 276 B9R0.34 CNC(=O)N[C@H](C)CCO 2708a_100102657272_100000706166 [1,1,0,0,0,0|2,0,0]=4 277 B9R0.34 CNC(=O)N[C@H](C)CCO 273464a_100000706166_100102657272 [1,1,0,0,0,0|2,0,0]=4 278 B9R0.34 CNC(=O)N[C@H](C)CCO 512a_100000706166_100102657272 [1,1,0,0,0,0|2,0,0]=4 279 B9R0.34 CNC(=O)N[C@H](C)CCO 512a_106832991638_100000706166 [1,1,0,0,0,0|2,0,0]=4 280 B9R0.34 CNC[C@H](O)CC(=O)OC 34a_100102657272_100000754131 [1,1,0,0,0,0|2,0,0]=4 281 B9R0.34 CNC[C@H](O)CC(=O)OC 7a_106832991635_100000754131 [1,1,0,0,0,0|2,0,0]=4 282 B9R0.34 COC(=O)CC(=O)CCO 1458a_100000211351_100000211926 [1,1,0,0,0,0|0,0,2]=4 283 B9R0.34 COC(=O)CC(=O)CCO 1458a_100011216618_100000747449 [1,1,0,0,0,0|0,0,2]=4 284 B9R0.34 COC(=O)CC(C)SCF 62a_100009817358_100015361967 [1,1,0,0,0,0|2,0,0]=4 285 B9R0.34 COC(=O)CC(C)SCF 62a_100015361967_100009817358 [1,1,0,0,0,0|2,0,0]=4 286 B9R0.34 COC(=O)CN(C)CCF 2230a_100000198492_100011217306 [1,1,0,0,0,0|2,0,0]=4 287 B9R0.34 COC(=O)CN(C)CCO 2230a_100000198492_100000211926 [1,1,0,0,0,0|1,0,0]=3 288 B9R0.34 COC(=O)CN(C)CCO 2230a_100000210263_100000747449 [1,1,0,0,0,0|1,0,0]=3 289 B9R0.34 COC(=O)CN(C)CCO 269982a_100000210263_100000747449 [1,1,0,0,0,0|1,0,0]=3 290 B9R0.34 COC(=O)C[C@@H](O)CSC 62a_100000754131_200000210301 [1,1,0,0,0,0|2,0,0]=4 291 B9R0.34 COC(=O)C[C@@H](O)CSC 62a_200000210301_100000754131 [1,1,0,0,0,0|2,0,0]=4 292 B9R0.34 COC(=O)C[C@@H](O)CS[13CH3] 62a_100000754131_200025704644 [1,1,0,0,0,0|2,0,0]=4 293 B9R0.34 COC(=O)C[C@@H](O)CS[13CH3] 62a_200025704644_100000754131 [1,1,0,0,0,0|2,0,0]=4 294 B9R0.34 COC[C@H](O)CC(=O)OC 34a_100138415774_100000754131 [1,1,0,0,0,0|2,0,0]=4 295 B9R0.34 C[C@H](CCO)NC(=O)CO 240690a_100000706166_100000210174 [1,1,0,0,0,0|1,0,0]=3 296 B9R0.34 C[C@H](CCO)NC(=O)CO 527a_100000706166_100000210174 [1,1,0,0,0,0|1,0,0]=3 297 B9R0.53 CC(C)CN(C)CC(=O)O 269956a_100000746989_100000210760 [1,1,0,0,0,0|2,0,0]=4 298 B9R0.53 CC(O)CN(C)CC(=O)N 2230a_100000227577_100000747473 [1,1,0,0,0,0|2,0,0]=4 299 B9R0.53 CC(O)CN(C)CC(=O)N 2230a_100000739694_100011218427 [1,1,0,0,0,0|2,0,0]=4 300 B9R0.53 CC(O)CN(C)CC(=O)N 269982a_100000227577_100000187820 [1,1,0,0,0,0|2,0,0]=4 301 B9R0.53 CC(O)CN(C)CC(=O)O 269956a_100000746989_100011218427 [1,1,0,0,0,0|1,0,0]=3 302 B9R0.53 CC(O)CN(C)CC(=O)[O-] 269982a_100000227577_100020667443 [1,1,0,0,0,0|1,0,1]=4 303 B9R0.53 CN(CC(=O)O)CC(F)F 269956a_100000746989_100011934356 [1,1,0,0,0,0|2,0,0]=4 304 B9R0.53 C[C@@H](O)CN(C)CC(=O)N 2230a_100000739694_100009817552 [1,1,0,0,0,0|2,0,0]=4 305 B9R0.53 C[C@@H](O)CN(C)CC(=O)O 269956a_100000746989_100009817552 [1,1,0,0,0,0|1,0,0]=3 306 B9R0.66 C=CCC(C)(C)OCCO 7a_100011995686_100000211926 [1,1,0,0,0,0|2,0,0]=4 307 B9R0.66 CC(C)(CCBr)OCC=O 7a_100000702414_200015260668 [1,1,0,0,0,0|2,0,0]=4 308 B9R0.66 CCCC(C)(C)OCC=O 7a_100000748436_200015260668 [1,1,0,0,0,0|2,0,0]=4 309 B9R0.22 CC(C)(CO)NC(=O)CO 240690a_100000210608_100000210174 [1,1,0,0,0,0|2,0,0]=4 310 B9R0.22 CC(C)(CO)NC(=O)CO 527a_100020618417_100000210174 [1,1,0,0,0,0|2,0,0]=4 311 B9R0.22 CCC(=O)CC(C)(C)CC 1458a_200000763500_100000210202 [1,1,0,0,0,0|2,0,0]=4 312 B9R0.22 CCC(=O)CC(C)(O)CC 1458a_200011219800_100000210202 [1,1,0,0,0,0|1,0,0]=3 313 B9R0.22 CCC(C)(C)CC(=O)CF 1458a_200000763500_100015361967 [1,1,0,0,0,0|2,0,0]=4 314 B9R0.22 CCC(C)(C)CC(=O)NC 11a_106832991635_200000763500 [1,1,0,0,0,0|2,0,0]=4 315 B9R0.22 CCC(C)(C)CC(=O)NC 1626a_100102657272_200000763500 [1,1,0,0,0,0|2,0,0]=4 316 B9R0.22 CCC(C)(C)CC(=O)NC 240690a_100102657272_200000763500 [1,1,0,0,0,0|2,0,0]=4 317 B9R0.22 CCC(C)(C)CC(=O)NC 527a_100102657272_200000763500 [1,1,0,0,0,0|2,0,0]=4 318 B9R0.22 CCC(C)(C)NC(=O)CO 240690a_100000211385_100000210174 [1,1,0,0,0,0|2,0,0]=4 319 B9R0.22 CCC(C)(C)NC(=O)CO 527a_100000211385_100000210174 [1,1,0,0,0,0|2,0,0]=4 320 B9R0.22 CCC(C)(O)CC(=O)CF 1458a_200011219800_100015361967 [1,1,0,0,0,0|1,0,0]=3 321 B9R0.22 CCC(C)(O)CC(=O)NC 240690a_100102657272_200011219800 [1,1,0,0,0,0|1,0,0]=3 322 B9R0.22 CCC(C)(O)CC(=O)NC 527a_100102657272_200011219800 [1,1,0,0,0,0|1,0,0]=3 323 B9R0.22 COC(=O)CC(C)(C)OC 7a_100015205050_200000210301 [1,1,0,0,0,0|2,0,0]=4 324 B9R0.22 COC(=O)CC(C)(C)O[13CH3] 7a_100015205050_200025704644 [1,1,0,0,0,0|2,0,0]=4 325 B9R0.63 CC(=O)NC(C)(CO)CO 240690a_100000764395_100015343762 [1,1,0,0,0,0|2,0,0]=4 326 B9R0.63 CC(=O)NC(C)(CO)CO 527a_100000764395_100103153847 [1,1,0,0,0,0|2,0,0]=4 327 B9R0.63 CCC(C)(CO)NC(=O)C 240690a_100000747662_100015343762 [1,1,0,0,0,0|2,0,0]=4 328 B9R0.63 CCC(C)(CO)NC(=O)C 527a_100000747662_100103153847 [1,1,0,0,0,0|2,0,0]=4 329 B9R0.51 CC(=O)C(C)(C)OCCO 34a_100000747739_100000211926 [0,1,0,0,1,0|2,0,0]=4 330 B9R0.51 CC(=O)C(C)(C)OCCO 7a_100000747739_100000211926 [0,1,0,0,1,0|2,0,0]=4 331 B9R0.51 CC(=O)C(C)(C)SCCO 62a_100000075568_100000211926 [0,1,0,0,1,0|2,0,0]=4 332 B9R0.51 CC(=O)C(C)(C)SCCO 62a_100000211926_100000075568 [0,1,0,0,1,0|2,0,0]=4 333 B9R0.51 CC(C)(CNCF)C(=O)O 269956a_100000693527_100015361967 [0,1,0,0,1,0|2,0,0]=4 334 B9R0.51 CC(C)(NCCO)C(=O)N 2230a_100000743658_100000211926 [0,1,0,0,1,0|2,0,0]=4 335 B9R0.51 CC(C)(NCCO)C(=O)N 2230a_100016997473_100000702505 [0,1,0,0,1,0|2,0,0]=4 336 B9R0.51 CC(C)(NCCO)C(=O)N 34a_100000743658_100000211926 [0,1,0,0,1,0|2,0,0]=4 337 B9R0.51 CC(C)(NCCO)C(=O)N 34a_100016990907_100000702505 [0,1,0,0,1,0|2,0,0]=4 338 B9R0.51 CC(C)(OCCO)C(=O)N 34a_100011626353_100000211926 [0,1,0,0,1,0|2,0,0]=4 339 B9R0.51 CC(C)(OCCO)C(=O)N 7a_100011626353_100000211926 [0,1,0,0,1,0|2,0,0]=4 340 B9R0.51 CC(C)(SCCO)C(=O)N 62a_100000211926_100000702505 [0,1,0,0,1,0|2,0,0]=4 341 B9R0.51 CC(C)(SCCO)C(=O)N 62a_100000702505_100000211926 [0,1,0,0,1,0|2,0,0]=4 342 B9R0.51 CCCCC(C)(O)C(=O)C 1458a_100000137666_200000210301 [0,1,0,0,1,0|2,0,0]=4 343 B9R0.51 CCCCC(C)(O)C(=O)[13CH3] 1458a_100000137666_200025704644 [0,1,0,0,1,0|2,0,0]=4 344 B9R0.51 CCNCC(C)(C)C(=O)O 269956a_100000693527_100000210202 [0,1,0,0,1,0|2,0,0]=4 345 B11R0.100 CCCC(C)(C)OCC(=O)OC 7a_100000748436_100000747449 [0,1,0,0,0,1|2,0,0]=4 346 B11R0.100 COC(=O)COC(C)(C)CCBr 7a_100000702414_100000747449 [0,1,0,0,0,1|2,0,0]=4 347 B11R0.185 CCCC(C)(CC)NCC(=O)O 269956a_100016091260_200000040151 [0,1,0,0,0,1|2,0,0]=4 348 B11R0.246 CCCOC(C)(C)CC(=O)OC 7a_100015205050_100000210303 [0,2,0,0,0,0|2,0,0]=4 349 B11R0.246 COC(=O)CC(C)(C)OCCF 7a_100015205050_100011217306 [0,2,0,0,0,0|2,0,0]=4 350 B11R0.246 COC(=O)CC(C)(C)OCCO 7a_100015205050_100000211926 [0,2,0,0,0,0|1,0,0]=3 351 B11R0.255 CC(=O)CC(C)(C)OC(C)CO 7a_100000210262_100012180447 [0,2,0,0,0,0|2,0,0]=4 352 B11R0.255 CC(CO)NC(C)(C)CC(=O)N 2230a_100000763158_100012180447 [0,2,0,0,0,0|2,0,0]=4 353 B11R0.255 CCC(C)NC(C)(C)CC(=O)O 269956a_100000755897_100000758301 [0,2,0,0,0,0|2,0,0]=4 354 B11R0.255 COC(C)NC(C)(C)CC(=O)O 269956a_100000755897_100009879195 [0,2,0,0,0,0|2,0,0]=4 355 B11R0.255 C[C@H](CO)NC(C)(C)CC(=O)O 269956a_100000755897_100016084084 [0,2,0,0,0,0|1,0,0]=3 356 B11R0.324 C#CCCNC(C)(C)CC(=O)O 269956a_100000755897_100000688953 [0,2,0,0,0,0|2,0,0]=4 357 B11R0.324 C=CCCNC(C)(C)CC(=O)O 269956a_100000755897_100000754431 [0,2,0,0,0,0|2,0,0]=4 358 B11R0.324 CC(=O)CC(C)(C)OCCCO 7a_100000210262_100011215043 [0,2,0,0,0,0|2,0,0]=4 359 B11R0.324 CC(C)(CC(=O)N)NCCCO 2230a_100000763158_100000230001 [0,2,0,0,0,0|2,0,0]=4 360 B11R0.324 CC(C)(CC(=O)O)NCCC#N 269956a_100000755897_100011215226 [0,2,0,0,0,0|2,0,0]=4 361 B11R0.324 CC(C)(CC(=O)O)NCCCF 269956a_100000755897_100011934791 [0,2,0,0,0,0|2,0,0]=4 362 B11R0.324 CC(C)(CC(=O)O)NCCCO 269956a_100000755897_100011215043 [0,2,0,0,0,0|1,0,0]=3 363 B11R0.324 CCCCNC(C)(C)CC(=O)O 269956a_100000755897_100000210211 [0,2,0,0,0,0|2,0,0]=4 364 B11R0.324 CCOCNC(C)(C)CC(=O)O 269956a_100000755897_100000739092 [0,2,0,0,0,0|2,0,0]=4 365 B11R0.324 COCCNC(C)(C)CC(=O)N 2230a_100000763158_100011201679 [0,2,0,0,0,0|2,0,0]=4 366 B11R0.324 COCCNC(C)(C)CC(=O)O 269956a_100000755897_100000233755 [0,2,0,0,0,0|1,0,0]=3 367 B11R0.324 COCCOC(C)(C)CC(=O)C 7a_100000210262_100000233755 [0,2,0,0,0,0|2,0,0]=4 368 B11R0.324 CSCCNC(C)(C)CC(=O)O 269956a_100000755897_100000212216 [0,2,0,0,0,0|1,1,0]=4 369 B11R0.353 C#CCC(=O)CC(C)(O)CCC 1458a_100011667670_100000184674 [0,2,0,0,0,0|2,0,0]=4 370 B11R0.353 C=CCC(=O)CC(C)(O)CCC 1458a_100011667670_100000210623 [0,2,0,0,0,0|2,0,0]=4 371 B11R0.353 CC(C)(CCO)NC(=O)CCO 240690a_100000763138_100011216618 [0,2,0,0,0,0|2,0,0]=4 372 B11R0.353 CCCC(=O)CC(C)(O)CCC 1458a_100011667670_100000210303 [0,2,0,0,0,0|2,0,0]=4 373 B11R0.353 CCCC(C)(O)CC(=O)CC#N 1458a_100011667670_100011214920 [0,2,0,0,0,0|2,0,0]=4 374 B11R0.353 CCCC(C)(O)CC(=O)CCF 1458a_100011667670_100011217306 [0,2,0,0,0,0|2,0,0]=4 375 B11R0.353 CCCC(C)(O)CC(=O)CCO 1458a_100011667670_100000211926 [0,2,0,0,0,0|1,0,0]=3 376 B11R0.353 CCCC(C)(O)CC(=O)NCC 240690a_100015525214_100011667670 [0,2,0,0,0,0|2,0,0]=4 377 B11R0.353 CCCC(C)(O)CC(=O)NCC 527a_100015525214_100011667670 [0,2,0,0,0,0|2,0,0]=4 378 B11R0.353 CCCC(C)(O)CC(=O)NNC 22a_100016993582_100011667670 [0,2,0,0,0,0|2,0,0]=4 379 B11R0.353 COCC(=O)NC(C)(C)CCO 240690a_100000763138_100000210968 [0,2,0,0,0,0|2,0,0]=4 380 B11R0.353 COCC(=O)NC(C)(C)CCO 527a_100000763138_100000210968 [0,2,0,0,0,0|2,0,0]=4 381 B9R1.7 O=C1CN(CN1)CCO 2230a_200000708111_100000211926 [1,0,0,1,0,0|2,0,0]=4 382 B9R1.13 CC(=O)CC1CCCC1 1458a_100000070787_100000740388 [1,0,0,1,0,0|2,0,0]=4 383 B9R1.13 CC(=O)CC1CCCC1 1458a_100000210891_200000210301 [1,0,0,1,0,0|2,0,0]=4 384 B9R1.13 CC(=O)CC1CCCO1 1458a_100000070787_100000203698 [1,0,0,1,0,0|2,0,0]=4 385 B9R1.13 CC(=O)CC1CCOC1 1458a_100000070787_100000702531 [1,0,0,1,0,0|1,0,0]=3 386 B9R1.13 CC(=O)CC1CCOC1 1458a_100011218419_200000210301 [1,0,0,1,0,0|1,0,0]=3 387 B9R1.13 CC(=O)N[C@@H]1CCOC1 240690a_200015188469_100015343762 [1,0,0,1,0,0|2,0,0]=4 388 B9R1.13 CC(=O)N[C@@H]1CCOC1 527a_200015188469_100103153847 [1,0,0,1,0,0|2,0,0]=4 389 B9R1.13 CC(=O)N[C@H]1CCOC1 11a_100015188467_100015343762 [1,0,0,1,0,0|2,0,0]=4 390 B9R1.13 CC(=O)N[C@H]1CCOC1 1626a_100015188467_100015343762 [1,0,0,1,0,0|2,0,0]=4 391 B9R1.13 CC(=O)N[C@H]1CCOC1 240690a_100015188467_100015343762 [1,0,0,1,0,0|2,0,0]=4 392 B9R1.13 CC(=O)N[C@H]1CCOC1 527a_100015188467_100103153847 [1,0,0,1,0,0|2,0,0]=4 393 B9R1.13 [13CH3]C(=O)CC1CCCC1 1458a_100000210891_200025704644 [1,0,0,1,0,0|2,0,0]=4 394 B9R1.13 [13CH3]C(=O)CC1CCOC1 1458a_100011218419_200025704644 [1,0,0,1,0,0|1,0,0]=3 395 B9R1.41 CC(=O)C1CCCC1C 1458a_100000690547_200000210301 [1,0,0,1,0,0|2,0,0]=4 396 B9R1.41 CC1CCCC1C(=O)[13CH3] 1458a_100000690547_200025704644 [1,0,0,1,0,0|2,0,0]=4 397 B9R1.41 CN1CCC[C@H]1C(=O)O 269956a_100000743916_200000210301 [1,0,0,1,0,0|2,0,0]=4 398 B9R1.41 CN1CCSC1C(=O)O 269956a_100000035718_200000210301 [1,0,0,1,0,0|1,1,0]=4 399 B9R1.41 [13CH3]N1CCC[C@H]1C(=O)O 269956a_100000743916_200025704644 [1,0,0,1,0,0|2,0,0]=4 400 B9R1.41 [13CH3]N1CCSC1C(=O)O 269956a_100000035718_200025704644 [1,0,0,1,0,0|1,1,0]=4 401 B9R1.53 CC(=O)N[C@H]1C[C@@H](C1)O 11a_100020629032_100015343762 [1,0,0,1,0,0|2,0,0]=4 402 B9R1.53 CC(=O)N[C@H]1C[C@@H](C1)O 1626a_100020629032_100015343762 [1,0,0,1,0,0|2,0,0]=4 403 B9R1.53 CC(=O)N[C@H]1C[C@@H](C1)O 240690a_100020629032_100015343762 [1,0,0,1,0,0|2,0,0]=4 404 B9R1.53 CC(=O)N[C@H]1C[C@@H](C1)O 527a_100020629032_100103153847 [1,0,0,1,0,0|2,0,0]=4 405 B9R1.53 CN1CC(C1)CC(=O)O 269956a_100016993960_200000210301 [1,0,0,1,0,0|2,0,0]=4 406 B9R1.53 NC(=O)CN1CC(C1)O 269982a_100000749847_100000187820 [1,0,0,1,0,0|2,0,0]=4 407 B9R1.53 O=C([O-])CN1CC(C1)O 269982a_100000749847_100020667443 [1,0,0,1,0,0|1,0,1]=4 408 B9R1.53 [13CH3]N1CC(C1)CC(=O)O 269956a_100016993960_200025704644 [1,0,0,1,0,0|2,0,0]=4 409 B9R1.137 CN(CC(=O)O)C1CC1 269956a_100000746989_100000211595 [1,0,0,1,0,0|2,0,0]=4 410 B9R1.171 CC(=O)CC1(CCC1)C 1458a_100000070787_100000726658 [1,0,0,1,0,0|2,0,0]=4 411 B9R1.128 CCC1(CO1)CC(=O)C 1458a_100000070787_200000139556 [1,0,0,1,0,0|1,0,0]=3 412 B9R1.163 CC(=O)C1(CCCC1)O 1458a_100000242637_200000210301 [0,0,0,1,1,0|2,0,0]=4 413 B9R1.163 CC(=O)C1(CCCO1)C 1458a_100000684770_200000210301 [0,0,0,1,1,0|2,0,0]=4 414 B9R1.163 CC1(CCCO1)C(=O)[13CH3] 1458a_100000684770_200025704644 [0,0,0,1,1,0|2,0,0]=4 415 B9R1.163 [13CH3]C(=O)C1(CCCC1)O 1458a_100000242637_200025704644 [0,0,0,1,1,0|2,0,0]=4 416 B11R1.234 CC(=O)N[C@@H]1CCC[C@@]1(C)O 11a_100015977457_100015343762 [0,0,0,1,0,1|2,0,0]=4 417 B11R1.234 CC(=O)N[C@@H]1CCC[C@@]1(C)O 1626a_100015977457_100015343762 [0,0,0,1,0,1|2,0,0]=4 418 B11R1.234 CC(=O)N[C@@H]1CCC[C@@]1(C)O 240690a_100015977457_100015343762 [0,0,0,1,0,1|2,0,0]=4 419 B11R1.234 CC(=O)N[C@@H]1CCC[C@@]1(C)O 527a_100015977457_100103153847 [0,0,0,1,0,1|2,0,0]=4 420 B11R1.713 CC(=O)NCC1(CCCC1)O 11a_100000737848_100015343762 [0,0,0,1,0,1|2,0,0]=4 421 B11R1.713 CC(=O)NCC1(CCCC1)O 1626a_100000737848_100015343762 [0,0,0,1,0,1|2,0,0]=4 422 B11R1.713 CC(=O)NCC1(CCCC1)O 240690a_100000737848_100015343762 [0,0,0,1,0,1|2,0,0]=4 423 B11R1.713 CC(=O)NCC1(CCCC1)O 527a_100000737848_100103153847 [0,0,0,1,0,1|2,0,0]=4 424 B11R1.713 CC1(CCOC1)NCC(=O)N 2230a_100000693475_100000747473 [0,0,0,1,0,1|2,0,0]=4 425 B11R1.730 CC(=O)N1CCCC(C1)(C)O 11a_100000695535_100015343762 [0,0,0,1,0,1|2,0,0]=4 426 B11R1.730 CC(=O)N1CCCC(C1)(C)O 240690a_100000695535_100015343762 [0,0,0,1,0,1|2,0,0]=4 427 B11R1.730 CC(=O)N1CCCC(C1)(C)O 527a_100000695535_100103153847 [0,0,0,1,0,1|2,0,0]=4 428 B11R1.928 CC(=O)CC1(CCCCC1)O 1458a_100000755886_200000210301 [0,1,0,1,0,0|2,0,0]=4 429 B11R1.928 [13CH3]C(=O)CC1(CCCCC1)O 1458a_100000755886_200025704644 [0,1,0,1,0,0|2,0,0]=4 430 B11R1.726 CC(C)(CC(=O)O)NC1CC1 269956a_100000755897_100000211595 [0,1,0,1,0,0|2,0,0]=4 431 B11R1.918 CCNCC1(CC1)CC(=O)O 269956a_100020588786_100000210202 [0,1,0,1,0,0|2,0,0]=4 432 B11R1.918 O=C(O)CC1(CC1)CNCF 269956a_100020588786_100015361967 [0,1,0,1,0,0|2,0,0]=4 433 B11R1.895 CC1(CCOC1)NC(=O)CO 240690a_100000693475_100000210174 [0,1,0,1,0,0|2,0,0]=4 434 B11R1.895 CC1(CCOC1)NC(=O)CO 527a_100000693475_100000210174 [0,1,0,1,0,0|2,0,0]=4 435 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,0,0,0,1,0|1,0,0]=3 436 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [1,0,0,0,1,0|2,0,0]=4 437 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [1,0,0,0,1,0|2,0,0]=4 438 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,0,0,0,1,0|2,0,0]=4 439 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [1,0,0,0,1,0|2,0,0]=4 440 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [1,0,0,0,1,0|2,0,0]=4 441 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [1,0,0,0,1,0|2,0,0]=4 442 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [1,0,0,0,1,0|2,0,0]=4 443 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [1,0,0,0,1,0|2,0,0]=4 444 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [1,0,0,0,1,0|2,0,0]=4 445 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,0,0,0,1,0|2,0,0]=4 446 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [1,0,0,0,1,0|2,0,0]=4 447 B7R0.13 CC(=O)C(C)(C)CO 1458a_100000749806_200000210301 [1,0,0,0,1,0|2,0,0]=4 448 B7R0.13 CC(C)(CO)C(=O)[13CH3] 1458a_100000749806_200025704644 [1,0,0,0,1,0|2,0,0]=4 449 B7R0.13 CCC(C)(C)C(=O)C 1458a_100000749717_200000210301 [1,0,0,0,1,0|2,0,0]=4 450 B7R0.13 CCC(C)(C)C(=O)[13CH3] 1458a_100000749717_200025704644 [1,0,0,0,1,0|2,0,0]=4 451 B7R0.13 CCC(C)(O)C(=O)C 1458a_100011219770_200000210301 [1,0,0,0,1,0|1,0,0]=3 452 B7R0.13 CCC(C)(O)C(=O)[13CH3] 1458a_100011219770_200025704644 [1,0,0,0,1,0|1,0,0]=3 453 B9R0.48 C=C(C)CN[C@H](C)CCO 2230a_100000706166_100000748629 [1,0,0,0,0,1|2,0,0]=4 454 B9R0.48 C=C(C)CN[C@H](C)CCO 34a_100000706166_100000748629 [1,0,0,0,0,1|2,0,0]=4 455 B9R0.48 C=C(C)COC(C)CCO 34a_100000210245_100009893172 [1,0,0,0,0,1|2,0,0]=4 456 B9R0.48 C=C(C)CSC(C)CCO 62a_100000748629_100009893172 [1,0,0,0,0,1|2,0,0]=4 457 B9R0.48 C=C(C)CSC(C)CCO 62a_100009893172_100000211660 [1,0,0,0,0,1|2,0,0]=4 458 B9R0.48 C=C(F)CN[C@H](C)CCO 2230a_100000706166_100009893438 [1,0,0,0,0,1|2,0,0]=4 459 B9R0.48 C=C(F)CN[C@H](C)CCO 34a_100000706166_100009893438 [1,0,0,0,0,1|2,0,0]=4 460 B9R0.48 C=C(F)COC(C)CCO 34a_200010262243_100009893172 [1,0,0,0,0,1|2,0,0]=4 461 B9R0.48 C=C(F)CSC(C)CCO 62a_100000042424_100009893172 [1,0,0,0,0,1|2,0,0]=4 462 B9R0.48 C=C(F)CSC(C)CCO 62a_100009893172_100000042424 [1,0,0,0,0,1|2,0,0]=4 463 B9R0.48 CC(=O)CCN(C)CCO 269982a_100000210263_100000053229 [1,0,0,0,0,1|2,0,0]=4 464 B9R0.48 CC(=O)COC(C)CCO 34a_100000211253_100009893172 [1,0,0,0,0,1|1,0,0]=3 465 B9R0.48 CC(=O)OCN(C)CCO 269982a_100000210263_100000076356 [1,0,0,0,0,1|2,0,0]=4 466 B9R0.48 CC(CC#N)NCC(=O)O 269956a_100016091260_100009813641 [1,0,0,0,0,1|1,0,1]=4 467 B9R0.48 CC(CCBr)OCC(=O)N 34a_100012276601_100000187820 [1,0,0,0,0,1|2,0,0]=4 468 B9R0.48 CC(CCBr)OCC(=O)[O-] 34a_100012276601_100020667443 [1,0,0,0,0,1|1,0,1]=4 469 B9R0.48 CC(CCO)NCC(=O)N 2230a_100000711301_100009893172 [1,0,0,0,0,1|1,0,0]=3 470 B9R0.48 CC(CCO)NCC(=O)O 269956a_100016091260_100009893172 [1,0,0,0,0,1|0,0,0]=2 471 B9R0.48 CC(CCO)SCC(=O)N 62a_100000747473_100009893172 [1,0,0,0,0,1|1,0,0]=3 472 B9R0.48 CC(CCO)SCC(=O)N 62a_100009893172_100000747473 [1,0,0,0,0,1|1,0,0]=3 473 B9R0.48 CC(CCO)SCC(=O)[O-] 62a_100009893172_100020667443 [1,0,0,0,0,1|0,0,1]=3 474 B9R0.48 CC(CCO)SCC(=O)[O-] 62a_100020667443_100009893172 [1,0,0,0,0,1|0,0,1]=3 475 B9R0.48 CC(CCO)SC[C@@H](C)O 62a_100009817552_100009893172 [1,0,0,0,0,1|1,0,1]=4 476 B9R0.48 CC(CCO)SC[C@@H](C)O 62a_100009893172_100009817552 [1,0,0,0,0,1|1,0,1]=4 477 B9R0.48 CC(CCO)SC[N+](=O)[O-] 62a_100009893172_100000761209 [1,0,0,0,0,1|1,0,1]=4 478 B9R0.48 CC(O)CNC(C)CCO 2230a_100000210904_100009893172 [1,0,0,0,0,1|1,0,1]=4 479 B9R0.48 CC(O)CNC(C)CCO 34a_100000210904_100009893172 [1,0,0,0,0,1|1,0,1]=4 480 B9R0.48 CC(O)CN[C@H](C)CCO 2230a_100000706166_100011218427 [1,0,0,0,0,1|1,0,1]=4 481 B9R0.48 CC(O)CN[C@H](C)CCO 34a_100000706166_100011218427 [1,0,0,0,0,1|1,0,1]=4 482 B9R0.48 CC(O)CSC(C)CCO 62a_100009893172_100011218427 [1,0,0,0,0,1|1,0,1]=4 483 B9R0.48 CC(O)CSC(C)CCO 62a_100011218427_100009893172 [1,0,0,0,0,1|1,0,1]=4 484 B9R0.48 CCCC(C)NCC(=O)N 2230a_100000711301_100000766640 [1,0,0,0,0,1|2,0,0]=4 485 B9R0.48 CCCC(C)NCC(=O)N 2230a_100000741246_100000747473 [1,0,0,0,0,1|2,0,0]=4 486 B9R0.48 CCCC(C)NCC(=O)O 269956a_100016091260_100000766640 [1,0,0,0,0,1|1,0,0]=3 487 B9R0.48 CCCC(C)OCC(=O)C 34a_100000211253_100000766640 [1,0,0,0,0,1|2,0,0]=4 488 B9R0.48 CCCC(C)OCC(=O)N 34a_100000764384_100000187820 [1,0,0,0,0,1|2,0,0]=4 489 B9R0.48 CCCC(C)OCC(=O)N 7a_100000764384_100000187820 [1,0,0,0,0,1|2,0,0]=4 490 B9R0.48 CCCC(C)OCC(=O)[O-] 34a_100000764384_100020667443 [1,0,0,0,0,1|1,0,1]=4 491 B9R0.48 CCCC(C)SCC(=O)N 62a_100000747473_100000766640 [1,0,0,0,0,1|2,0,0]=4 492 B9R0.48 CCCC(C)SCC(=O)N 62a_100000766640_100000747473 [1,0,0,0,0,1|2,0,0]=4 493 B9R0.48 CCCC(C)SCC(=O)[O-] 62a_100000766640_100020667443 [1,0,0,0,0,1|1,0,1]=4 494 B9R0.48 CCCC(C)SCC(=O)[O-] 62a_100020667443_100000766640 [1,0,0,0,0,1|1,0,1]=4 495 B9R0.48 CN(CCO)CCC(=O)N 2230a_100000210263_100000744528 [1,0,0,0,0,1|2,0,0]=4 496 B9R0.48 CN(CCO)CCC(=O)N 2230a_100000730477_100000211926 [1,0,0,0,0,1|2,0,0]=4 497 B9R0.48 CN(CCO)CCC(=O)N 269982a_100000210263_100000744528 [1,0,0,0,0,1|2,0,0]=4 498 B9R0.48 COCC(C)NCC(=O)O 269956a_100016091260_100000765312 [1,0,0,0,0,1|2,0,0]=4 499 B9R0.48 C[C@H](CCO)NCC(=O)N 2230a_100000706166_100000747473 [1,0,0,0,0,1|1,0,0]=3 500 B9R0.48 C[C@H](CCO)NCC(=O)N 34a_100000706166_100000187820 [1,0,0,0,0,1|1,0,0]=3 501 B9R0.48 C[C@H](CCO)NCC(=O)[O-] 34a_100000706166_100020667443 [1,0,0,0,0,1|0,0,1]=3 502 B9R0.48 C[C@H](CCO)NC[C@@H](C)O 2230a_100000706166_100009817552 [1,0,0,0,0,1|1,0,1]=4 503 B9R0.48 C[C@H](CCO)NC[C@@H](C)O 34a_100000706166_100009817552 [1,0,0,0,0,1|1,0,1]=4 504 B9R0.48 C[C@H](CCO)NC[N+](=O)[O-] 34a_100000706166_100000761209 [1,0,0,0,0,1|1,0,1]=4 505 B9R0.64 CC(=O)NCC(C)(C)CO 240690a_100020635058_100015343762 [1,0,0,0,0,1|2,0,0]=4 506 B9R0.64 CC(=O)NCC(C)(C)CO 527a_100020635058_100103153847 [1,0,0,0,0,1|2,0,0]=4 507 B9R0.64 CC(C)(CO)NCC(=O)N 2230a_100000210608_100000747473 [1,0,0,0,0,1|2,0,0]=4 508 B9R0.64 CCC(C)(C)NCC(=O)N 2230a_100000211385_100000747473 [1,0,0,0,0,1|2,0,0]=4 509 B9R0.64 CCC(C)(C)NCC(=O)O 269956a_100016091260_100000032637 [1,0,0,0,0,1|1,0,0]=3 510 B9R0.64 CCC(C)(C)OCC(=O)N 7a_100000210230_100000187820 [1,0,0,0,0,1|2,0,0]=4 511 B9R0.64 CCC(C)(C)SCC(=O)N 62a_100000032637_100000747473 [1,0,0,0,0,1|2,0,0]=4 512 B9R0.64 CCC(C)(C)SCC(=O)N 62a_100000747473_100000032637 [1,0,0,0,0,1|2,0,0]=4 513 B9R0.64 CCC(C)(C)SCC(=O)[O-] 62a_100000032637_100020667443 [1,0,0,0,0,1|1,0,1]=4 514 B9R0.64 CCC(C)(C)SCC(=O)[O-] 62a_100020667443_100000032637 [1,0,0,0,0,1|1,0,1]=4 515 B9R0.64 O=C(O)CNC(F)(F)CO 269956a_100016091260_100011217949 [1,0,0,0,0,1|2,0,0]=4 516 B11R0.104 C[N+](C)(CCO)CNCC(=O)O 269956a_100016091260_200010270792 [0,0,0,0,0,2|2,0,0]=4